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Figure 17. Fractographic analysis of fractures zones in an UFG alloy PT7M after annealing at 650 <sup>о</sup>С. Stress amplitude – a = 615 MPa (a), 730 MPa (b), and 925 MPa (c). In Fig.17: (1) fracture overall view; (2) fractographic analysis of fractures in Zone I, (3) fractographic analysis of fractures in Zone IIa; ... | # Corrosion fatigue crack initiation in ultrafine-grained near- titanium alloy PT7M prepared by Rotary Swaging
V.N. Chuvil'deev<sup>a</sup> , V.I. Kopylova,b , N.N. Berendeev<sup>a</sup> , A.A. Murashov<sup>a</sup> , A.V. Nokhrin<sup>a</sup> , M.Yu. Grayznov<sup>a</sup> , I.S. Shadrina<sup>a</sup> , N.Yu. Tabachkova<s... | |
Figure 15. Fractographic analysis of fractures in CG alloy PT7M specimens after corrosion fatigue testing. Stress amplitude a = 335 MPa (a), 380 MPa (b), 415 MPa (c). In Fig.15: (1) fracture overall view; (2) fractographic analysis of fractures in Zone I, (3) fractographic analysis of fractures in Zone II, (4) fractogr... | # Corrosion fatigue crack initiation in ultrafine-grained near- titanium alloy PT7M prepared by Rotary Swaging
V.N. Chuvil'deev<sup>a</sup> , V.I. Kopylova,b , N.N. Berendeev<sup>a</sup> , A.A. Murashov<sup>a</sup> , A.V. Nokhrin<sup>a</sup> , M.Yu. Grayznov<sup>a</sup> , I.S. Shadrina<sup>a</sup> , N.Yu. Tabachkova<s... | |
Figure 6. TEM-analysis of the -phase particles in recrystallized -titanium grains after annealing at 500 <sup>о</sup>С (see Fig.5a). In Fig.6a c – diffraction pattern. In Fig. 6b, c – dark-field image in -phase (Fig. 6b) and -phase (Fig. 6c) reflex | # Corrosion fatigue crack initiation in ultrafine-grained near- titanium alloy PT7M prepared by Rotary Swaging
V.N. Chuvil'deev<sup>a</sup> , V.I. Kopylova,b , N.N. Berendeev<sup>a</sup> , A.A. Murashov<sup>a</sup> , A.V. Nokhrin<sup>a</sup> , M.Yu. Grayznov<sup>a</sup> , I.S. Shadrina<sup>a</sup> , N.Yu. Tabachkova<s... | |
Figure 14. Corrosion fatigue failure curves for PT7M alloy in the initial state (a), in an UFG state after RS (b), and for a fine-grained PT7M alloy after recrystallization annealing at different temperatures (c). Fig. 14a, b also shows fatigue curves corresponding to 50% probability of nofailure operation (dotted line... | # Corrosion fatigue crack initiation in ultrafine-grained near- titanium alloy PT7M prepared by Rotary Swaging
V.N. Chuvil'deev<sup>a</sup> , V.I. Kopylova,b , N.N. Berendeev<sup>a</sup> , A.A. Murashov<sup>a</sup> , A.V. Nokhrin<sup>a</sup> , M.Yu. Grayznov<sup>a</sup> , I.S. Shadrina<sup>a</sup> , N.Yu. Tabachkova<s... | |
Figure 13. Impact of annealing on mechanical properties of an alloy PT7M: a) strain-stress diagrams: line (1) – CG alloy; line (2) – UFG alloy after RS; line (3) - RS + annealing at 600 <sup>о</sup>С; line (4) - RS + annealing at 650 <sup>о</sup>С; line (5) - RS + annealing at 700 <sup>о</sup>С; b) dependence of mechan... | # Corrosion fatigue crack initiation in ultrafine-grained near- titanium alloy PT7M prepared by Rotary Swaging
V.N. Chuvil'deev<sup>a</sup> , V.I. Kopylova,b , N.N. Berendeev<sup>a</sup> , A.A. Murashov<sup>a</sup> , A.V. Nokhrin<sup>a</sup> , M.Yu. Grayznov<sup>a</sup> , I.S. Shadrina<sup>a</sup> , N.Yu. Tabachkova<s... | |
Figure 12. XRD analysis: a) Williamson-Hall curves plotted after analyzing XRD patterns of Ti-2.5Al-2.6Zr alloy specimens in the original state (1), in an UFG state after RS (2), after annealing for 400 °C (3) and for 600 °C (4); b) dependence of internal stresses on the annealing temperature int(T) in an UFG alloy PT7... | # Corrosion fatigue crack initiation in ultrafine-grained near- titanium alloy PT7M prepared by Rotary Swaging
V.N. Chuvil'deev<sup>a</sup> , V.I. Kopylova,b , N.N. Berendeev<sup>a</sup> , A.A. Murashov<sup>a</sup> , A.V. Nokhrin<sup>a</sup> , M.Yu. Grayznov<sup>a</sup> , I.S. Shadrina<sup>a</sup> , N.Yu. Tabachkova<s... | |
Figure 6. TEM-analysis of the -phase particles in recrystallized -titanium grains after annealing at 500 <sup>о</sup>С (see Fig.5a). In Fig.6a c – diffraction pattern. In Fig.6b, c – dark-field image in -phase (Fig.6b) and -phase (Fig.6c) reflex | # Corrosion fatigue crack initiation in ultrafine-grained near- titanium alloy PT7M prepared by Rotary Swaging
V.N. Chuvil'deev<sup>a</sup> , V.I. Kopylova,b , N.N. Berendeev<sup>a</sup> , A.A. Murashov<sup>a</sup> , A.V. Nokhrin<sup>a</sup> , M.Yu. Grayznov<sup>a</sup> , I.S. Shadrina<sup>a</sup> , N.Yu. Tabachkova<s... | |
Figure 10. Microstructure of a central layers of PT7M titanium alloy rod after RS and annealing at 600 <sup>о</sup>С (30 min) | # Corrosion fatigue crack initiation in ultrafine-grained near- titanium alloy PT7M prepared by Rotary Swaging
V.N. Chuvil'deev<sup>a</sup> , V.I. Kopylova,b , N.N. Berendeev<sup>a</sup> , A.A. Murashov<sup>a</sup> , A.V. Nokhrin<sup>a</sup> , M.Yu. Grayznov<sup>a</sup> , I.S. Shadrina<sup>a</sup> , N.Yu. Tabachkova<s... | |
Figure 19. Analysis of the XRD results: a - analysis of results presented in Fig.18 using the Williamson-Hall method (Williamson-Hall curves plotted after analyzing XRD patterns in CG alloy at different stress ranges a); b - dependence of internal stresses in the subsurface fracture layer of a CG and UFG alloy on the s... | # Corrosion fatigue crack initiation in ultrafine-grained near- titanium alloy PT7M prepared by Rotary Swaging
V.N. Chuvil'deev<sup>a</sup> , V.I. Kopylova,b , N.N. Berendeev<sup>a</sup> , A.A. Murashov<sup>a</sup> , A.V. Nokhrin<sup>a</sup> , M.Yu. Grayznov<sup>a</sup> , I.S. Shadrina<sup>a</sup> , N.Yu. Tabachkova<s... | |
Figure 11. XRD analysis of PT7M alloy in the initial state (a) and in an UFG state after RS (b) | # Corrosion fatigue crack initiation in ultrafine-grained near- titanium alloy PT7M prepared by Rotary Swaging
V.N. Chuvil'deev<sup>a</sup> , V.I. Kopylova,b , N.N. Berendeev<sup>a</sup> , A.A. Murashov<sup>a</sup> , A.V. Nokhrin<sup>a</sup> , M.Yu. Grayznov<sup>a</sup> , I.S. Shadrina<sup>a</sup> , N.Yu. Tabachkova<s... | |
EDS analysis of the grain boundaries composition in UFG alloy Ti-2.5Al-2.6Zr after RS | # Corrosion fatigue crack initiation in ultrafine-grained near- titanium alloy PT7M prepared by Rotary Swaging
V.N. Chuvil'deev<sup>a</sup> , V.I. Kopylova,b , N.N. Berendeev<sup>a</sup> , A.A. Murashov<sup>a</sup> , A.V. Nokhrin<sup>a</sup> , M.Yu. Grayznov<sup>a</sup> , I.S. Shadrina<sup>a</sup> , N.Yu. Tabachkova<s... | |
Figure 20: Three-point bending of a notched concrete beam: Evolution of the crack phase-field at various time instants. If the crack irreversibility is not enforced, spurious crack healing occurs. | # A generalized phase-field cohesive zone model (µ*PF-CZM*) for fracture
# Abstract
In this work a generalized phase-field cohesive zone model (µPF-CZM) is proposed within the framework of the unified phase-field theory for brittle and cohesive fracture. With the introduction of an extra dissipation function for th... | |
(b) Force–deflection curves for the [Park et al.](#page-42-14) [\(2009\)](#page-42-14) softening | # A generalized phase-field cohesive zone model (µ*PF-CZM*) for fracture
# Abstract
In this work a generalized phase-field cohesive zone model (µPF-CZM) is proposed within the framework of the unified phase-field theory for brittle and cohesive fracture. With the introduction of an extra dissipation function for th... | |
Figure 1: Decomposition of the total strain into the elastic and inelastic cracking components | # A generalized phase-field cohesive zone model (µ*PF-CZM*) for fracture
# Abstract
In this work a generalized phase-field cohesive zone model (µPF-CZM) is proposed within the framework of the unified phase-field theory for brittle and cohesive fracture. With the introduction of an extra dissipation function for th... | |
Figure 27: Single‐edge notched plate under shear: Crack profiles at u* = 0.02 mm predicted by the µPF‑CZM with the exponent p = 1.5. | # A generalized phase-field cohesive zone model (µ*PF-CZM*) for fracture
# Abstract
In this work a generalized phase-field cohesive zone model (µPF-CZM) is proposed within the framework of the unified phase-field theory for brittle and cohesive fracture. With the introduction of an extra dissipation function for th... | |
Figure 3: A softening bar under uniaxial stretching | # A generalized phase-field cohesive zone model (µ*PF-CZM*) for fracture
# Abstract
In this work a generalized phase-field cohesive zone model (µPF-CZM) is proposed within the framework of the unified phase-field theory for brittle and cohesive fracture. With the introduction of an extra dissipation function for th... | |
Figure 22: Single‐edge notched plate: Geometry (unit of length: mm), boundary and loading conditions. | # A generalized phase-field cohesive zone model (µ*PF-CZM*) for fracture
# Abstract
In this work a generalized phase-field cohesive zone model (µPF-CZM) is proposed within the framework of the unified phase-field theory for brittle and cohesive fracture. With the introduction of an extra dissipation function for th... | |
Figure 17: Three-point bending of a notched concrete beam: Ultimate crack profiles for various length scale parameters | # A generalized phase-field cohesive zone model (µ*PF-CZM*) for fracture
# Abstract
In this work a generalized phase-field cohesive zone model (µPF-CZM) is proposed within the framework of the unified phase-field theory for brittle and cohesive fracture. With the introduction of an extra dissipation function for th... | |
Figure 19: Single-edge notched plate under tension: Crack profiles at the intermediate instant for various traction order parameters *<sup>p</sup>* ≥ 1 | # A generalized phase-field cohesive zone model (µ*PF-CZM*) for fracture
# Abstract
In this work a generalized phase-field cohesive zone model (µPF-CZM) is proposed within the framework of the unified phase-field theory for brittle and cohesive fracture. With the introduction of an extra dissipation function for th... | |
Figure 30: Single‐edge notched plate under tension: crack profiles at u*=0.02 mm for various traction order parameters p ≥ 1. | # A generalized phase-field cohesive zone model (µ*PF-CZM*) for fracture
# Abstract
In this work a generalized phase-field cohesive zone model (µPF-CZM) is proposed within the framework of the unified phase-field theory for brittle and cohesive fracture. With the introduction of an extra dissipation function for th... | |
Figure 29: Single-edge notched plate under shear: Force–displacement curves for various length scale parameters | # A generalized phase-field cohesive zone model (µ*PF-CZM*) for fracture
# Abstract
In this work a generalized phase-field cohesive zone model (µPF-CZM) is proposed within the framework of the unified phase-field theory for brittle and cohesive fracture. With the introduction of an extra dissipation function for th... | |
Figure 31: Double cantilever beam (DCB) test: Geometry (unit of length: mm), loading and boundary conditions. | # A generalized phase-field cohesive zone model (µ*PF-CZM*) for fracture
# Abstract
In this work a generalized phase-field cohesive zone model (µPF-CZM) is proposed within the framework of the unified phase-field theory for brittle and cohesive fracture. With the introduction of an extra dissipation function for th... | |
Figure 8: Profiles of the crack phase-field and evolution of the crack bandwidth given by the higher-order µPF-CZM. | # A generalized phase-field cohesive zone model (µ*PF-CZM*) for fracture
# Abstract
In this work a generalized phase-field cohesive zone model (µPF-CZM) is proposed within the framework of the unified phase-field theory for brittle and cohesive fracture. With the introduction of an extra dissipation function for th... | |
Double cantilever beam (DCB) test: Crack profiles at u* = 0.6 mm predicted by the µPF-CZM with various traction order parameters and the same length scale parameter b = 0.08 mm. | # A generalized phase-field cohesive zone model (µ*PF-CZM*) for fracture
# Abstract
In this work a generalized phase-field cohesive zone model (µPF-CZM) is proposed within the framework of the unified phase-field theory for brittle and cohesive fracture. With the introduction of an extra dissipation function for th... | |
Figure 13: Three-point bending of a notched concrete beam: Geometry (unit of length: mm), loading and boundary conditions. | # A generalized phase-field cohesive zone model (µ*PF-CZM*) for fracture
# Abstract
In this work a generalized phase-field cohesive zone model (µPF-CZM) is proposed within the framework of the unified phase-field theory for brittle and cohesive fracture. With the introduction of an extra dissipation function for th... | |
**Fig. 13.** (a) HAADF-STEM image of L12-' phase, SESF and D024- lath in 10Ti alloy taken close to [110] beam direction. (b) Selected area electron diffraction (SAED) pattern obtained from L12-' phase and D024- phase. | # **High-Ti inducing local -phase transformation and creep-twinning in CoNibased superalloys**
#### **Abstract**
Precipitate shearing mechanisms during compressive creep of L12-containing CoNi-base alloys with different Ti/Al ratio have been investigated in this work. Interrupted creep tests were conducted at 950... | |
**Fig. 2.** Compression creep test of alloys 0Ti, 4Ti and 8Ti at 950 C with applied stress of 241 MPa. | # **High-Ti inducing local -phase transformation and creep-twinning in CoNibased superalloys**
#### **Abstract**
Precipitate shearing mechanisms during compressive creep of L12-containing CoNi-base alloys with different Ti/Al ratio have been investigated in this work. Interrupted creep tests were conducted at 950... | |
**Fig. 4. Creep twinning identification by EBSD in the crept specimen of alloys 8Ti.** (a) Pattern quality map, (b) Inverse pole figure (IPF) map and (c) Misorientation distribution of IPF in **(b)**. | # **High-Ti inducing local -phase transformation and creep-twinning in CoNibased superalloys**
#### **Abstract**
Precipitate shearing mechanisms during compressive creep of L12-containing CoNi-base alloys with different Ti/Al ratio have been investigated in this work. Interrupted creep tests were conducted at 950... | |
**Fig.14.** Summary of Ti content dependent fault shearing modes and local phase transformation (LPT) effects. | # **High-Ti inducing local -phase transformation and creep-twinning in CoNibased superalloys**
#### **Abstract**
Precipitate shearing mechanisms during compressive creep of L12-containing CoNi-base alloys with different Ti/Al ratio have been investigated in this work. Interrupted creep tests were conducted at 950... | |
**Fig. 8. Chemical fluctuations analysis in alloy 8Ti.** (a) HAADF-STEM image of SESFs in [011] beam direction. (b) Net intensity elemental maps of two vertical SESFs. (c) The integrated EDS line scanning curves represent the area incorporated into the vertically integrated line scan shown from **(b)**. | # **High-Ti inducing local -phase transformation and creep-twinning in CoNibased superalloys**
#### **Abstract**
Precipitate shearing mechanisms during compressive creep of L12-containing CoNi-base alloys with different Ti/Al ratio have been investigated in this work. Interrupted creep tests were conducted at 950... | |
Fig. 6. Chemical fluctuations analysis around an APB region on a (111) plane in alloy 0Ti. (a) HAADF-STEM image of the ' precipitate with APBs taken along [011] beam direction. (b) Magnified image of white rectangular marked in (a). (c) Composite chemical map of elements Co, Ni, Al, Mo and W. (d)-(h) Net intensity elem... | # **High-Ti inducing local -phase transformation and creep-twinning in CoNibased superalloys**
#### **Abstract**
Precipitate shearing mechanisms during compressive creep of L12-containing CoNi-base alloys with different Ti/Al ratio have been investigated in this work. Interrupted creep tests were conducted at 950... | |
**Fig. S1.** The BSE images of '/ binary phases in alloys 0Ti, 4Ti and 8Ti, respectively. | # **High-Ti inducing local -phase transformation and creep-twinning in CoNibased superalloys**
#### **Abstract**
Precipitate shearing mechanisms during compressive creep of L12-containing CoNi-base alloys with different Ti/Al ratio have been investigated in this work. Interrupted creep tests were conducted at 950... | |
Fig. S4. Element distribution in the ' and two phases of alloys 0Ti, 4Ti and 8Ti. | # **High-Ti inducing local -phase transformation and creep-twinning in CoNibased superalloys**
#### **Abstract**
Precipitate shearing mechanisms during compressive creep of L12-containing CoNi-base alloys with different Ti/Al ratio have been investigated in this work. Interrupted creep tests were conducted at 950... | |
**Fig.10** SEM-BSE images (a-g) and EBSD images (h1 and h2) of alloys 0Ti, 2Ti, 4Ti, 6Ti, 8Ti, 10Ti and 12.5Ti after homogenization heat treatment at 1250 C. (In the EBSD images, the red phases are the phases and the blue phases are the mixed and ' phases.) | # **High-Ti inducing local -phase transformation and creep-twinning in CoNibased superalloys**
#### **Abstract**
Precipitate shearing mechanisms during compressive creep of L12-containing CoNi-base alloys with different Ti/Al ratio have been investigated in this work. Interrupted creep tests were conducted at 950... | |
Fig. S2. Chemical fluctuations analysis along APB on (001) planes inside a ' precipitate in alloy 4Ti. (a) HAADF-STEM image for the ' precipitate with APBs in [001] beam direction. (b) The composite chemical map of elements Co, Ni, Al, Ti, Mo and W. (d)-(h) Net intensity elemental maps of elements Co, Ni, Al, Ti, Mo an... | # **High-Ti inducing local -phase transformation and creep-twinning in CoNibased superalloys**
#### **Abstract**
Precipitate shearing mechanisms during compressive creep of L12-containing CoNi-base alloys with different Ti/Al ratio have been investigated in this work. Interrupted creep tests were conducted at 950... | |
**Fig. 11.** (a) (111) and (111) energies (mJ/m<sup>2</sup> ) of the L12-Co3Ti, L12-Co3(Al,W) and L12-Ni3Al structures calculated by the DFT method in literatures [33-39]. (b) (111) and (111) energies (mJ/m<sup>2</sup> ) of the L12- (Co0.5,Ni0.5)3(Al0.5,Mo0.5), L12-(Co0.5,Ni0.5)3(Al0.5,Ti0.5) and L12-(Co0.5,Ni0.5)3Ti s... | # **High-Ti inducing local -phase transformation and creep-twinning in CoNibased superalloys**
#### **Abstract**
Precipitate shearing mechanisms during compressive creep of L12-containing CoNi-base alloys with different Ti/Al ratio have been investigated in this work. Interrupted creep tests were conducted at 950... | |
**Fig. S3. Chemical fluctuations analysis along APB on (111) planes inside a ' precipitate in alloy 4Ti.** (a) HAADF-STEM image for the ' precipitate with APBs in [011] beam direction. (b) The magnified image of white rectangular in (a). (c) The composite chemical map of elements Co, Ni, Al, Mo and W. (d)-(h) Net inten... | # **High-Ti inducing local -phase transformation and creep-twinning in CoNibased superalloys**
#### **Abstract**
Precipitate shearing mechanisms during compressive creep of L12-containing CoNi-base alloys with different Ti/Al ratio have been investigated in this work. Interrupted creep tests were conducted at 950... | |
**Fig. 7. Chemical fluctuations analysis around an APB region on a (001) plane in alloy 4Ti.** (a) HAADF-STEM image of the ' precipitate with an APB taken along [001] beam direction. (b) Magnified image of white rectangular marked in **(a)**. (c) Composite chemical map of elements Co, Ni, Al, Ti, Mo and W. (d) and (e) ... | # **High-Ti inducing local -phase transformation and creep-twinning in CoNibased superalloys**
#### **Abstract**
Precipitate shearing mechanisms during compressive creep of L12-containing CoNi-base alloys with different Ti/Al ratio have been investigated in this work. Interrupted creep tests were conducted at 950... | |
Fig. 12. Comparison of dislocation-precipitate shearing mechanisms during creep at high temperatures, i.e. 950 °C, in Ti-free, low-Ti and high-Ti CoNi based superalloys. | # **High-Ti inducing local -phase transformation and creep-twinning in CoNibased superalloys**
#### **Abstract**
Precipitate shearing mechanisms during compressive creep of L12-containing CoNi-base alloys with different Ti/Al ratio have been investigated in this work. Interrupted creep tests were conducted at 950... | |
**Fig. S5.** The HAADF-STEM and EDS maps. Co segregate but Ni, Al and Ti deplete into leading partial dislocation (LPD). | # **High-Ti inducing local -phase transformation and creep-twinning in CoNibased superalloys**
#### **Abstract**
Precipitate shearing mechanisms during compressive creep of L12-containing CoNi-base alloys with different Ti/Al ratio have been investigated in this work. Interrupted creep tests were conducted at 950... | |
Fig. 3. (a) Post-mortem SEM-BSE images for compressive creep specimens of alloys 0Ti, 4Ti and 8Ti. (b) HAADF-STEM (0Ti, 4Ti and 8Ti) images of dislocation networks and planar defects (SESF and APBs) taken near the [110] zone axis. (The white arrows indicate planar defects and red arrows indicate dislocation networks.) | # **High-Ti inducing local -phase transformation and creep-twinning in CoNibased superalloys**
#### **Abstract**
Precipitate shearing mechanisms during compressive creep of L12-containing CoNi-base alloys with different Ti/Al ratio have been investigated in this work. Interrupted creep tests were conducted at 950... | |
Fig. 1. Supercell models of first-principles calculations. (a) supercell models of bulk optimization for binary, ternary and quaternary L12-Co-based phases; (b) top view of stacking fault supercells with atomic distributions of A, B and C layers; (c) generation of APB and CSF through planar shearing; (d) generation of ... | # **High-Ti inducing local -phase transformation and creep-twinning in CoNibased superalloys**
#### **Abstract**
Precipitate shearing mechanisms during compressive creep of L12-containing CoNi-base alloys with different Ti/Al ratio have been investigated in this work. Interrupted creep tests were conducted at 950... | |
**Fig. 5. (a)** HAADF-STEM image of 'isolated' SESFs taken near the [110] zone axis in alloy 8Ti. (b) HRSTEM micrograph showing an SESF terminating in an ISF. (c) Center of symmetry (COS) visualization of the area highlighting the deviations from crystal symmetry produced by the stacking fault in **Fig. 5(b)**. | # **High-Ti inducing local -phase transformation and creep-twinning in CoNibased superalloys**
#### **Abstract**
Precipitate shearing mechanisms during compressive creep of L12-containing CoNi-base alloys with different Ti/Al ratio have been investigated in this work. Interrupted creep tests were conducted at 950... | |
**Fig.9** (a) SEM-BSE image with the coarse lath-like phase in alloy 8Ti after 1036 h aging heat treatment at 900 C. (b) Compositions (at.%) comparison of the ' phase, SESF region (local phase) and lath phase. (The composition details were shown in **Table 2**.) | # **High-Ti inducing local -phase transformation and creep-twinning in CoNibased superalloys**
#### **Abstract**
Precipitate shearing mechanisms during compressive creep of L12-containing CoNi-base alloys with different Ti/Al ratio have been investigated in this work. Interrupted creep tests were conducted at 950... | |
**Figure A2**. Polarization-field dependences (hysteresis loops) for the HfxZr1-xO<sup>2</sup> films of thickness 9.2 nm (abbreviated as "HZO x/1-x") with the content of Zr 100 % **(a)**, 80 % **(b)**, 70 % **(c)** and 60 % **(d)**. Paraelectrictype (a) and antiferroelectric-type (b, c,d) loops are shown. Red solid cur... | # **Phase diagrams and polarization reversal in nanosized HfxZr1-xO2-y**
Eugene A. Eliseev<sup>1</sup> *,* Yuri O. Zagorodniy<sup>1</sup> , Victor N. Pavlikov<sup>1</sup> , Oksana V. Leshchenko<sup>1</sup> , Hanna V. Shevliakova<sup>2</sup> , Miroslav V. Karpec<sup>1</sup> , Andrei D. Yaremkevych<sup>3</sup> , Olena M... | |
Figure A1. Polarization-field dependences (hysteresis loops) for the HfxZr1-xO² films of thickness 9.2 nm (abbreviated as "HZO x/1-x") with the content of Zr 50 % (a), 43 % (b), 30 % (c) and 19 % (d). Ferroelectric-type (a, b and c) and paraelectric-type (d) loops are shown. Red solid curves show the equilibrium polari... | # **Phase diagrams and polarization reversal in nanosized HfxZr1-xO2-y**
Eugene A. Eliseev<sup>1</sup> *,* Yuri O. Zagorodniy<sup>1</sup> , Victor N. Pavlikov<sup>1</sup> , Oksana V. Leshchenko<sup>1</sup> , Hanna V. Shevliakova<sup>2</sup> , Miroslav V. Karpec<sup>1</sup> , Andrei D. Yaremkevych<sup>3</sup> , Olena M... | |
**Figure 4**. Phase diagrams of the spherical HfxZr1-xO<sup>2</sup> nanoparticles calculated in dependence of Zr content x and the ratio ⁄. The abbreviations "DE", "AFE", "FEI", "SDFE" and "PE" refer to the dielectric, paraelectric, antiferroelectric, mixed ferrielectric, and single-domain ferroelectric phases, respect... | # **Phase diagrams and polarization reversal in nanosized HfxZr1-xO2-y**
Eugene A. Eliseev<sup>1</sup> *,* Yuri O. Zagorodniy<sup>1</sup> , Victor N. Pavlikov<sup>1</sup> , Oksana V. Leshchenko<sup>1</sup> , Hanna V. Shevliakova<sup>2</sup> , Miroslav V. Karpec<sup>1</sup> , Andrei D. Yaremkevych<sup>3</sup> , Olena M... | |
**Figure 7**. **(a)** The radial cross-section of the HfO2-y nanoparticle**. (b)** Phase diagrams of spherical HfO2-y nanoparticles calculated in dependence of oxygen vacancies amount y and the ratio ⁄. The abbreviations "AFE", "FEI", "SDFE" and "PE" refer to the paraelectric, antiferroelectric, mixed ferrielectric, an... | # **Phase diagrams and polarization reversal in nanosized HfxZr1-xO2-y**
Eugene A. Eliseev<sup>1</sup> *,* Yuri O. Zagorodniy<sup>1</sup> , Victor N. Pavlikov<sup>1</sup> , Oksana V. Leshchenko<sup>1</sup> , Hanna V. Shevliakova<sup>2</sup> , Miroslav V. Karpec<sup>1</sup> , Andrei D. Yaremkevych<sup>3</sup> , Olena M... | |
**Figure 5**. XRD **(a)** and Raman **(b)** spectra of the nanopowder Sample 1 consisting of stoichiometric HfO<sup>2</sup> nanoparticles. | # **Phase diagrams and polarization reversal in nanosized HfxZr1-xO2-y**
Eugene A. Eliseev<sup>1</sup> *,* Yuri O. Zagorodniy<sup>1</sup> , Victor N. Pavlikov<sup>1</sup> , Oksana V. Leshchenko<sup>1</sup> , Hanna V. Shevliakova<sup>2</sup> , Miroslav V. Karpec<sup>1</sup> , Andrei D. Yaremkevych<sup>3</sup> , Olena M... | |
**Figure 2**. The composition dependence of the effective LDG coefficients and (in 10<sup>9</sup> F/m) **(a)**, as well as = and η (in 10<sup>10</sup> Vm<sup>5</sup> /C<sup>3</sup>) **(b)** determined from the fitting of hysteresis loops of HfxZr1-xO<sup>2</sup> thin films, shown in **Figs. A1-A2**. **(c)** Phase diagr... | # **Phase diagrams and polarization reversal in nanosized HfxZr1-xO2-y**
Eugene A. Eliseev<sup>1</sup> *,* Yuri O. Zagorodniy<sup>1</sup> , Victor N. Pavlikov<sup>1</sup> , Oksana V. Leshchenko<sup>1</sup> , Hanna V. Shevliakova<sup>2</sup> , Miroslav V. Karpec<sup>1</sup> , Andrei D. Yaremkevych<sup>3</sup> , Olena M... | |
**Figure 3**. The quasi-equilibrium dependences of polar () and antipolar () order parameters on the external field calculated for the HfxZr1-xO<sup>2</sup> nanoparticles, which Zr content changes from 0 to 1 with the step 0.05
(see legends in the plots). Parameters = 10, = 3, = 0.01 nm, and = 5 nm. The dielectric-typ... | # **Phase diagrams and polarization reversal in nanosized HfxZr1-xO2-y**
Eugene A. Eliseev<sup>1</sup> *,* Yuri O. Zagorodniy<sup>1</sup> , Victor N. Pavlikov<sup>1</sup> , Oksana V. Leshchenko<sup>1</sup> , Hanna V. Shevliakova<sup>2</sup> , Miroslav V. Karpec<sup>1</sup> , Andrei D. Yaremkevych<sup>3</sup> , Olena M... | |
**Figure 6**. XRD **(a, b, c)** and Raman **(d)** spectra of nanopowder Samples 2-4 consisting of the oxygen-deficient HfO2-y nanoparticles. | # **Phase diagrams and polarization reversal in nanosized HfxZr1-xO2-y**
Eugene A. Eliseev<sup>1</sup> *,* Yuri O. Zagorodniy<sup>1</sup> , Victor N. Pavlikov<sup>1</sup> , Oksana V. Leshchenko<sup>1</sup> , Hanna V. Shevliakova<sup>2</sup> , Miroslav V. Karpec<sup>1</sup> , Andrei D. Yaremkevych<sup>3</sup> , Olena M... | |
**Figure 1**. **(a)** The geometry of the considered heterostructure, consisting of a HfxZr1-xO<sup>2</sup> film of thickness ℎ placed between conductive TiN electrodes. **(b)** The radial cross-section of the HfxZr1-xO<sup>2</sup> nanoparticle covered with the shell of screening charge with the effective screening len... | # **Phase diagrams and polarization reversal in nanosized HfxZr1-xO2-y**
Eugene A. Eliseev<sup>1</sup> *,* Yuri O. Zagorodniy<sup>1</sup> , Victor N. Pavlikov<sup>1</sup> , Oksana V. Leshchenko<sup>1</sup> , Hanna V. Shevliakova<sup>2</sup> , Miroslav V. Karpec<sup>1</sup> , Andrei D. Yaremkevych<sup>3</sup> , Olena M... | |
Figure S1. X-ray diffraction patterns of the (FeCoNi)1-x-yCrxAly MPEAs. Samples were homogenized at 1000 °C and quenched in ice water. | # Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys
#### **Abstract**
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, th... | |
**Figure S9. SEM micrographs of (FeCoNi)0.81Cr0.10Al0.09 alloy surface before (a) and after (b) chronoamperometry at 150 mV.** The precipitate particles are the 2nd phase -NiAl, which have undergone dissolution during electrochemical exposure. | # Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys
#### **Abstract**
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, th... | |
**Figure S3. An example of TEM conducted on the MPEAs: [(FeCoNi)0.87Cr0.10Al0.03] in a bright field mode and a crystal structure analysis.** The yellow circle corresponds to the selective aperture position during the diffraction pattern acquisition. The bottom row shows the acquired SAED pattern overlapped with an fcc-... | # Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys
#### **Abstract**
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, th... | |
Figure S4. Example of STEM-EDS analysis for the (FeCoNi)0.87Cr0.10Al0.03 alloy. The STEM maps confirm the uniform distribution of the elements. The EDS spectrum corresponds to the area marked with a yellow rectangle. The thickness corrected composition is (FeCoNi)0.867Cr0.10Al0.0282 | # Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys
#### **Abstract**
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, th... | |
Figure. S4. Example of STEM-EDS analysis for the (FeCoNi)0.87Cr0.10Al0.03 alloy. The STEM maps confirm the uniform distribution of the elements. The EDS spectrum corresponds to the area marked with a yellow rectangle. The thickness corrected composition is (FeCoNi)0.867Cr0.10Al0.0282 | # Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys
#### **Abstract**
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, th... | |
Fig. 4. First principles cluster expansion and Monte Carlo results for Ni0.9-yCr0.10Aly and Co0.9-yCr0.10Aly alloys. Ternary diagrams of (a) Al-Ni SRO and (b) Cr-Cr SRO in the Ni-rich portion of the Al-Cr-Ni phase space. The adjacent color bar indicates the CSRO parameters. (c) Al-Co SRO and (d) Cr-Cr SRO in the Co-ric... | # Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys
#### **Abstract**
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, th... | |
Figure S13. XPS peak fitting and deconvolutions for (FeCoNi)0.81Cr0.10Al0.09. | # Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys
#### **Abstract**
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, th... | |
Figure S8. SEM image and EDS measurement on the (FeCoNi)0.81Cr0.1Al0.09 alloy surface. (a) Backscattered electron SEM micrograph at 18 kV, 3.2 nA and (b) compositional line profile across the secondary phase in at%. Six different EDS line profiles were taken from different second phase spots and their adjacent host all... | # Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys
#### **Abstract**
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, th... | |
**Fig. S6. 304 L stainless steel microstructure.** Grain shapes vary throughout the microstructure but are primarily equiaxed. The average grain size is 40 µm. | # Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys
#### **Abstract**
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, th... | |
Figure S11. XPS peak fitting and deconvolutions for (FeCoNi)0.87Cr0.10Al0.03. | # Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys
#### **Abstract**
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, th... | |
Figure S10. XPS peak fitting and deconvolutions for (FeCoNi)0.90Cr0.10. | # Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys
#### **Abstract**
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, th... | |
Figure S17. Percolation theory fit to the h-value data shown in Fig. 1C (chronoamperometry at 150 mV) for the (FeCoNi)0.87Cr0.10Al0.03, (FeCoNi)0.81Cr0.13Al0.06 and (FeCoNi)0.81Cr0.16Al0.03 alloys. The equation of the curve is ℎ = 1.015(+(ℎ) − 0.077)/0.121. | # Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys
#### **Abstract**
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, th... | |
Figure S12. XPS peak fitting and deconvolutions for (FeCoNi)0.84Cr0.10Al0.06. | # Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys
#### **Abstract**
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, th... | |
Fig. 3. Time of flight neutron scattering CSRO analysis. (a) Representative 20 x 20 x 20 super cells obtained from RMC simulations of (FeCoNi)0.90-yCr0.10Aly single-phase alloys, where y varies from 0 - 0.06. (FeCoNi) atoms shaded in grey scales, Cr atoms are in green and Al atoms are in red. (b) PDF refinements for th... | # Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys
#### **Abstract**
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, th... | |
Figure S15. Additional first principles cluster expansion and Monte Carlo results for ternary Co1-x-yCrxAly alloys. Ternary diagrams of mixed-species (a-c) and samespecies (d-f) W-C SRO parameter in the Al-Cr-Ni alloy system across the full phase space. Each binary subsystem of this ternary shows ordered compounds in i... | # Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys
#### **Abstract**
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, th... | |
Fig. 2. EIS and XPS characterization of the passive film formed during primary passivation. (a) EIS Bode plot for (FeCoNi)1-x-yCrx Aly alloys for x ≥ 0.10 and 304L stainless steel following a potentiostatic hold at 150 mV for 10 ks. (b) XPS Cr2p3/2 and (c) Al2p core shell binding energy peak deconvolutions for the dete... | # Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys
#### **Abstract**
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, th... | |
Fig. 1. Electrochemical measures of passive film formation during primary passivation. The alloys are designated in the legends by their CrxAly mole fractions. (a) LSV behavior for the (FeCoNi)1-x-yCrxAly alloys and 304L. The vertical dashed lines at 150 and 350 mV indicate the chronoamperometry voltages. (b) Chronoamp... | # Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys
#### **Abstract**
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, th... | |
**Figure 4. Directional ALE etching.** Pillars are prepared for this characterization. (a) Optical microscope images and (b) the corresponding AFM images of the original pillar sample (i, v), the same position after 150 ALE cycles (ii, vi), the same position after 300 ALE cycles (iii, vii), and the same position after ... | ### **Atomic layer etching of SiO<sup>2</sup> using sequential SF<sup>6</sup> gas and Ar plasma**
Jun Peng<sup>1</sup> \*, Rakshith Venugopal<sup>1</sup> , Robert Blick1,2, Robert Zierold<sup>1</sup> \*.
### **Abstract**
In the relentless pursuit of advancing semiconductor technologies, the demand for atomic layer ... | |
Figure 3. Characteristics of the ALE windows. (a) Temperature window. (b) Plasma power window. The standard process parameters are controlled as a continuous flow of 100 sccm of Ar, 5 sccm of SF<sup>6</sup> for 5 seconds, and a plasma time of 60 seconds. Only the corresponding quantities are changed during the study. | ### **Atomic layer etching of SiO<sup>2</sup> using sequential SF<sup>6</sup> gas and Ar plasma**
Jun Peng<sup>1</sup> \*, Rakshith Venugopal<sup>1</sup> , Robert Blick1,2, Robert Zierold<sup>1</sup> \*.
### **Abstract**
In the relentless pursuit of advancing semiconductor technologies, the demand for atomic layer ... | |
Figure S4. Holes sample for the etching effect test. (a~e) Photo of the etching reference samples. The size of the five reference samples is about 1 cm × 1 cm. Samples (b)~(e) were placed in the reaction chamber at the first batch and taken out after the corresponding etching batch in turns. (f~j) Optical images of the... | ### **Atomic layer etching of SiO<sup>2</sup> using sequential SF<sup>6</sup> gas and Ar plasma**
Jun Peng<sup>1</sup> \*, Rakshith Venugopal<sup>1</sup> , Robert Blick1,2, Robert Zierold<sup>1</sup> \*.
### **Abstract**
In the relentless pursuit of advancing semiconductor technologies, the demand for atomic layer ... | |
**Figure 1. ALE process.** (a) Schematic diagram of the ALE strategy using sequential SF<sup>6</sup> gas and pulsed Ar plasma. The process consists of two half-reactions, with the total cycle divided into four steps: (i) In the surface modification step, a pulse of SF<sup>6</sup> molecules is adsorbed on the exposed su... | ### **Atomic layer etching of SiO<sup>2</sup> using sequential SF<sup>6</sup> gas and Ar plasma**
Jun Peng<sup>1</sup> \*, Rakshith Venugopal<sup>1</sup> , Robert Blick1,2, Robert Zierold<sup>1</sup> \*.
### **Abstract**
In the relentless pursuit of advancing semiconductor technologies, the demand for atomic layer ... | |
Figure 2. The process setup and synergy verification. (a) Process setup. By controlling the variables, the synergistic effect can be verified to show how "pure" our ALE process is. Steps (i) to (iv) correspond to (i) to (iv) in Figure 1a. (b) Process tests without (i) SF<sup>6</sup> modification step. (c) Process tests... | ### **Atomic layer etching of SiO<sup>2</sup> using sequential SF<sup>6</sup> gas and Ar plasma**
Jun Peng<sup>1</sup> \*, Rakshith Venugopal<sup>1</sup> , Robert Blick1,2, Robert Zierold<sup>1</sup> \*.
### **Abstract**
In the relentless pursuit of advancing semiconductor technologies, the demand for atomic layer ... | |
This work demonstrates an atomic layer etching process on silicon dioxide using sequential SF<sup>6</sup> gas and Ar plasma at room temperature, achieving a stable and consistent etching rate of approximately 1.4 Å/cycle. The systematic study confirms its 100% synergy and reveals its directional etching characteristics... | ### **Atomic layer etching of SiO<sup>2</sup> using sequential SF<sup>6</sup> gas and Ar plasma**
Jun Peng<sup>1</sup> \*, Rakshith Venugopal<sup>1</sup> , Robert Blick1,2, Robert Zierold<sup>1</sup> \*.
### **Abstract**
In the relentless pursuit of advancing semiconductor technologies, the demand for atomic layer ... | |
Figure 4: Rendering of simulated biochar models BCMA (a) and BCMB (b) and the pore size distribution for these models (c). Colours for the renderings on (a) and (b): C - grey, O - red, H - white; BSUs are shown in semi‑transparent, BSU I - yellow, BSU II - blue, BSU III - red and BSU IV - cyan; the periodic simulation ... | # Development of biochar molecular models with controlled porosity
#### Abstract
Biochars are an exciting class of environmental materials with a wide range of applications, including carbon storage and sequestration, soil enhancement, and pollution remediation. However, the limited knowledge of their molecular s... | |
While integration of building blocks with large aromatic domain sizes (>400), featuring non-hexagonal rings,
allows for the development of micropores within the biochar matrix. | # Development of biochar molecular models with controlled porosity
#### Abstract
Biochars are an exciting class of environmental materials with a wide range of applications, including carbon storage and sequestration, soil enhancement, and pollution remediation. However, the limited knowledge of their molecular s... | |
Figure 3: Basic structural units (BSU) used in this work and their descriptors: H/C and O/C atomic ratios, % aromatic carbon (%arom.C), functional groups (FGs) and aromatic domain size (ADS). BSU IV is taken from Wood et al.29 Colours: C - grey, O - red and H white; scale bar of 1 nm is given. | # Development of biochar molecular models with controlled porosity
#### Abstract
Biochars are an exciting class of environmental materials with a wide range of applications, including carbon storage and sequestration, soil enhancement, and pollution remediation. However, the limited knowledge of their molecular s... | |
Figure 5: Biochar models with virtual atoms. Colours: C - grey, O - red, H - white; Virtual atoms shown as spheres proportional to the radius, V10-6 - orange spheres, V30-6 - lime spheres; the periodic simulation box is shown in blue, scale bar of 1 nm is given on the bottom left. | # Development of biochar molecular models with controlled porosity
#### Abstract
Biochars are an exciting class of environmental materials with a wide range of applications, including carbon storage and sequestration, soil enhancement, and pollution remediation. However, the limited knowledge of their molecular s... | |
Figure S2: Coronene crystallisation upon cooling from high (1000 K) to low (300 K) temperatures. | # Development of biochar molecular models with controlled porosity
#### Abstract
Biochars are an exciting class of environmental materials with a wide range of applications, including carbon storage and sequestration, soil enhancement, and pollution remediation. However, the limited knowledge of their molecular s... | |
Figure 1: Schematic representation of the iterative protocol for the set-up of realistic biochar molecular models for molecular dynamics simulations, guided by the experimental data. | # Development of biochar molecular models with controlled porosity
#### Abstract
Biochars are an exciting class of environmental materials with a wide range of applications, including carbon storage and sequestration, soil enhancement, and pollution remediation. However, the limited knowledge of their molecular s... | |
Figure S1: Change in density with virtual atom σ and ϵ. | # Development of biochar molecular models with controlled porosity
#### Abstract
Biochars are an exciting class of environmental materials with a wide range of applications, including carbon storage and sequestration, soil enhancement, and pollution remediation. However, the limited knowledge of their molecular s... | |
Figure 3: Basic structural units (BSU) used in this work and their descriptors: H/C and O/C atomic ratios, % aromatic carbon (%arom.C), functional groups (FGs) and aromatic domain size (ADS). BSU IV is taken from Wood et al.<sup>29</sup> Colours: C - grey, O - red and H white; scale bar of 1 nm is given. | # Development of biochar molecular models with controlled porosity
#### Abstract
Biochars are an exciting class of environmental materials with a wide range of applications, including carbon storage and sequestration, soil enhancement, and pollution remediation. However, the limited knowledge of their molecular s... | |
Figure 4: Rendering of simulated biochar models BCMA (a) and BCMB (b) and the pore size distribution for these models (c). Colours for the renderings on (a) and (b): C - grey, O - red, H - white; BSUs are shown in semi-transparent, BSU I - yellow, BSU II - blue, BSU III - red and BSU IV - cyan; the periodic simulation ... | # Development of biochar molecular models with controlled porosity
#### Abstract
Biochars are an exciting class of environmental materials with a wide range of applications, including carbon storage and sequestration, soil enhancement, and pollution remediation. However, the limited knowledge of their molecular s... | |
Figure 6: Cumulative pore volume and differential pore volume of (a) BCMA and (b) BCMB biochar models after the removal of virtual atoms V10-6 and V30-6. | # Development of biochar molecular models with controlled porosity
#### Abstract
Biochars are an exciting class of environmental materials with a wide range of applications, including carbon storage and sequestration, soil enhancement, and pollution remediation. However, the limited knowledge of their molecular s... | |
FIG. 1. (a) Nuclear refinement of constant-wavelength neutron data (λ = 5A) measured on Dy ˚ <sup>3</sup>Mg2Sb3O<sup>14</sup> at *T* = 50 K using the DCS spectrometer at NIST, showing data (black circles), Rietveld fit (red line) and difference (blue line). (b) Nuclear refinement of time-offlight neutron data measured ... | # Absolute intensity normalisation of powder neutron scattering data
An important property of neutron scattering data is that they can be normalised in absolute intensity units. In practice, however, such normalisation is often not performed, since it can be time-consuming and subject to systematic uncertainties. He... | |
Figure 4: Detailed comparison of STM and DFT of bilayer surface. a) 2 ML surface with overlay revealing the packing structure of VOPc molecules. Dashed arrows denote the directions of the molecular lattice, substrate lattice, and lobe axes, while the solid arrows convey the organizational chirality. Inset: DFT simulate... | # **Formation of Oriented Bilayer Motif: Vanadyl Phthalocyanine on Ag(100)**
The adsorption and self-assembly of vanadyl phthalocyanine molecules on Ag(100) has been investigated using a combination of scanning tunneling microscopy and density functional theory. At sub-monolayer coverage, we observe two distinct ad... | |
Figure 5: Boundaries between chiral domains. (a) High-resolution STM image of grain boundary (GB). Molecules on the left (right) side of the GB have left-handed (right-handed) organizational chirality, and lattice vectors oriented at +(-)37° with respect to the [110] direction. Near the boundary, there is an achiral or... | # **Formation of Oriented Bilayer Motif: Vanadyl Phthalocyanine on Ag(100)**
The adsorption and self-assembly of vanadyl phthalocyanine molecules on Ag(100) has been investigated using a combination of scanning tunneling microscopy and density functional theory. At sub-monolayer coverage, we observe two distinct ad... | |
Figure 3: Few-ML VOPc on Ag(100). | # **Formation of Oriented Bilayer Motif: Vanadyl Phthalocyanine on Ag(100)**
The adsorption and self-assembly of vanadyl phthalocyanine molecules on Ag(100) has been investigated using a combination of scanning tunneling microscopy and density functional theory. At sub-monolayer coverage, we observe two distinct ad... | |
**Figure 2: 1 ML VOPc on Ag(100).** a) STM image of 0.95 ML VOPc showing clustering of O-up and Odown molecules. b) Close-up of the red-boxed area in (a) revealing a close-packed mixed unit cell of O-up and O-down molecules. c) STM image of 1.02 ML coverage showing self-assembly of VOPc into a square lattice with an in... | # **Formation of Oriented Bilayer Motif: Vanadyl Phthalocyanine on Ag(100)**
The adsorption and self-assembly of vanadyl phthalocyanine molecules on Ag(100) has been investigated using a combination of scanning tunneling microscopy and density functional theory. At sub-monolayer coverage, we observe two distinct ad... | |
**Figure 1: Sub-monolayer VOPc on Ag(100).** (a) STM topographic images showing the coexistence of O-down (blue circle) and O-up (orange circle) molecules. White circle: cluster of four molecules forming a void with right-handed chirality. The O-down molecule has rotated to align with the other three molecules. Inset: ... | # **Formation of Oriented Bilayer Motif: Vanadyl Phthalocyanine on Ag(100)**
The adsorption and self-assembly of vanadyl phthalocyanine molecules on Ag(100) has been investigated using a combination of scanning tunneling microscopy and density functional theory. At sub-monolayer coverage, we observe two distinct ad... | |
FIG. 5. Another ground state spin configuration for a 288 spin sample and J<sup>2</sup> = J<sup>1</sup> as in Fig.[(4)](#page-4-0). Now the total magnetization is zero for an infinite sample. The configuration can be periodically continued in the 2D plane. | # Entropic selection of magnetization in a frustrated 2D magnetic model
We discuss the magnetic ground state and properties of a frustrated two-dimensional classical Heisenberg model of interacting hexagonal clusters of spins. The energy of the ground states is found exactly for arbitrary values of J<sup>1</sup> ... | |
FIG. 9. Plot of the average total magnetization M/Msat for a 384-spin sample of the H-σ lattice as a function of the coupling ratio J2/J1. For J² > 2J¹ the ground state is a simple ferrimagnet with M/Msat = 1/3 (red horizontal line on top of the figure). | # Entropic selection of magnetization in a frustrated 2D magnetic model
We discuss the magnetic ground state and properties of a frustrated two-dimensional classical Heisenberg model of interacting hexagonal clusters of spins. The energy of the ground states is found exactly for arbitrary values of J<sup>1</sup> ... | |
<span id="page-1-0"></span>FIG. 1. The H-σ lattice : the unit cell (outlined in green) consists of four hexagons with J<sup>1</sup> bonds (in red) inside hexagons and J<sup>2</sup> bonds relating hexagons (in blue). | # Entropic selection of magnetization in a frustrated 2D magnetic model
We discuss the magnetic ground state and properties of a frustrated two-dimensional classical Heisenberg model of interacting hexagonal clusters of spins. The energy of the ground states is found exactly for arbitrary values of J<sup>1</sup> ... | |
FIG. 8. (a) The phonon dispersion for the orthorhombic HfS<sup>2</sup> phase calculated using LDA functional and (b) the corresponding relative intensities of the RS peaks. The gray stripes indicate the energy range, where the peaks V and VII were observed in the experiment. | # arXiv:2402.19040v1 [cond-mat.mtrl-sci] 29 Feb 2024
# Pressure-induced optical anisotropy of HfS<sup>2</sup>
Igor Antoniazzi,1, <sup>∗</sup> Tomasz Woźniak,<sup>1</sup> Amit Pawbake,<sup>2</sup> Natalia Zawadzka,<sup>1</sup> Magdalena Grzeszczyk,1, 3 Zahir Muhammad,<sup>4</sup> Weisheng Zhao,<sup>4</sup> Jordi Ibáñe... | |
FIG. 1. Raman scattering spectra of HfS2 measured in the XX (red) and XY (black) configurations at ambient pressure. The measurements were taken under wavelength λ=632.8 nm excitation with excitation power of 500 μW. | # arXiv:2402.19040v1 [cond-mat.mtrl-sci] 29 Feb 2024
# Pressure-induced optical anisotropy of HfS<sup>2</sup>
Igor Antoniazzi,1, <sup>∗</sup> Tomasz Woźniak,<sup>1</sup> Amit Pawbake,<sup>2</sup> Natalia Zawadzka,<sup>1</sup> Magdalena Grzeszczyk,1, 3 Zahir Muhammad,<sup>4</sup> Weisheng Zhao,<sup>4</sup> Jordi Ibáñe... | |
FIG. S4: RS pressure evolution in the range 7.3 GPa<<9.4 GPa. The dashed lines represents the three different components: blue the ambient modes A2u(LO) and Eg, black the HP peaks VII and V and green the extra components. The measurements were taken under excitation 633 nm. | # arXiv:2402.19040v1 [cond-mat.mtrl-sci] 29 Feb 2024
# Pressure-induced optical anisotropy of HfS<sup>2</sup>
Igor Antoniazzi,1, <sup>∗</sup> Tomasz Woźniak,<sup>1</sup> Amit Pawbake,<sup>2</sup> Natalia Zawadzka,<sup>1</sup> Magdalena Grzeszczyk,1, 3 Zahir Muhammad,<sup>4</sup> Weisheng Zhao,<sup>4</sup> Jordi Ibáñe... | |
FIG. 3. The evolution of the Raman scattering spectra in HfS2 during the compression with ME PTM. The measurements were taken under λ=633 nm excitation. | # arXiv:2402.19040v1 [cond-mat.mtrl-sci] 29 Feb 2024
# Pressure-induced optical anisotropy of HfS<sup>2</sup>
Igor Antoniazzi,1, <sup>∗</sup> Tomasz Woźniak,<sup>1</sup> Amit Pawbake,<sup>2</sup> Natalia Zawadzka,<sup>1</sup> Magdalena Grzeszczyk,1, 3 Zahir Muhammad,<sup>4</sup> Weisheng Zhao,<sup>4</sup> Jordi Ibáñe... | |
FIG. 7. The polar plots for the HP Raman scattering modes: VII (a, b), V (c, d)), IV (e, f), III (g, h), II (i, j), and I (k, l) under the λ=632.8 nm (left-hand side column) and λ=561 nm (right-hand side column) excitations detected upon compression at =7.4 GPa. The full and open circles represent the XX and XY configu... | # arXiv:2402.19040v1 [cond-mat.mtrl-sci] 29 Feb 2024
# Pressure-induced optical anisotropy of HfS<sup>2</sup>
Igor Antoniazzi,1, <sup>∗</sup> Tomasz Woźniak,<sup>1</sup> Amit Pawbake,<sup>2</sup> Natalia Zawadzka,<sup>1</sup> Magdalena Grzeszczyk,1, 3 Zahir Muhammad,<sup>4</sup> Weisheng Zhao,<sup>4</sup> Jordi Ibáñe... |
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