Phase transitions and elastic anisotropies of SiC polymorphs under high pressure
Source abstract
Abstract
Abstract The structures, equations of state, phase transitions, mechanical stability, and elastic anisotropies of five SiC polymorphs (wurtzite, 4H, 6H, zinc blende, and rocksalt phases) under pressure were investigated based on first-principles calculations. The optimal structural parameters, densities, and volumes of the five SiC polymorphs under zero and high pressure were obtained and analyzed. The pressures of the phase and stability–instability transitions were predicted using the minimum energy principle and improved Born mechanical stability criteria, respectively, and a new phase transition criterion was developed. The elastic anisotropies of SiC under zero and high pressure were systematically discussed, and the negative Poisson's ratio of zinc blende SiC was verified.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Advanced ceramic materials synthesis · Boron and Carbon Nanomaterials Research · Aluminum Alloys Composites Properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (69)
Show source-provided references
1. Femtosecond laser modification of 6H–SiC crystals for waveguide devices
2. Processing of heat-treated silicon carbide-reinforced aluminum alloy composites10.1080/10426914.2018.1544708 ↗
3. Strain induced anisotropic mechanical and electronic properties of 2D-SiC10.1016/j.mechmat.2018.02.005 ↗
4. Detonation synthesis of silicon carbide nanoparticles10.1016/j.ceramint.2019.11.064 ↗
5. Perfect spin and valley polarized quantum transport in twisted SiC nanoribbons
6. Pressure dependence of the silicon carbide synthesis temperature10.1063/1.5085839 ↗
7. Amorphization and dislocation evolution mechanisms of single crystalline 6H-SiC10.1016/j.actamat.2019.10.037 ↗
8. Assessment of 2H–SiC based intercalation compound for use as anode in lithium ion batteries10.1016/j.ceramint.2019.10.280 ↗
9. First principles study of SiC as the anode in sodium ion batteries10.1039/D0NJ01311K ↗
10. Highly sensitive 4H-SiC pressure sensor at cryogenic and elevated temperatures10.1016/j.matdes.2018.07.014 ↗
11. High-density amorphous phase of silicon carbide obtained under large plastic shear and high pressure
12. Raman modes of 6H polytype of silicon carbide to ultrahigh pressures: a comparison with silicon and diamond10.1103/PhysRevLett.72.4105 ↗
13. Materials discovery at high pressures
14. Phase transition in SiC from zinc-blende to rock-salt structure and implications for carbon-rich extrasolar planets10.2138/am-2017-6033 ↗
15. Teter · 1998
16. Pressure-induced phase transition in SiC10.1103/PhysRevB.48.10587 ↗
17. Shock compression of 6H polytype SiC to 160 GPa10.1103/PhysRevB.55.8034 ↗
18. Zinc-blende to rocksalt transition in SiC in a laser-heated diamond-anvil cell10.1103/PhysRevB.95.134108 ↗
19. Thermal expansion of SiC at high pressure-temperature and implications for thermal convection in the deep interiors of carbide exoplanets10.1002/2016JE005158 ↗
20. In situ observation of a phase transition in silicon carbide under shock compression using pulsed x-ray diffraction10.1103/PhysRevB.99.214106 ↗
21. Ab initio pseudopotential study of structural and high-pressure properties of SiC10.1103/PhysRevB.35.8196 ↗
22. Orthorhombic intermediate state in the zinc blende to rocksalt transformation path of SiC at high pressure10.1103/PhysRevLett.87.035504 ↗
23. Unified path for high-pressure transitions of SiC polytypes to the rocksalt structure10.1103/PhysRevB.68.092103 ↗
24. Pressure-induced phase transition of SiC10.1088/0953-8984/16/25/002 ↗
25. Universal transition state for high-pressure zinc blende to rocksalt phase transitions10.1103/PhysRevLett.94.225501 ↗
26. Ab initiosimulations of the structural phase transformation of 2H‐SiC at high pressure10.1103/PhysRevB.75.235204 ↗
27. Eker · 2008 · 84
28. Pressure-induced phase transformation of 4H-SiC: an ab initio constant-pressure study10.1209/0295-5075/87/36001 ↗
29. First principle investigation of phase transition and thermodynamic properties of SiC10.1016/j.commatsci.2015.04.044 ↗
30. Hysteresis and bonding reconstruction in the pressure-induced B3-B1 phase transition of 3C-SiC10.1039/C7CP03732E ↗
31. A study of deformation behavior and phase transformation in 4H-SiC during nanoindentation process via molecular dynamics simulation10.1016/j.ceramint.2018.10.261 ↗
32. Molecular dynamics simulation of structural transformation in silicon carbide under pressure10.1103/PhysRevLett.84.3338 ↗
33. Ab initio calculations of elastic constants and thermodynamic properties of bcc, fcc, and hcp Al crystals under pressure10.1088/0953-8984/14/29/301 ↗
34. Ab initio calculations of some electronic and elastic properties for SiC polytypes10.1016/j.intermet.2008.06.003 ↗
35. First principles study of the electronic properties of twinned SiC nanowires10.1007/s11051-010-0017-0 ↗
36. Optical Properties and Chemical Bonding of 3C-SiC under High-Pressure
37. First-principles study: size-dependent optical properties for semiconducting silicon carbide nanotubes10.1364/OE.15.010947 ↗
38. Phonon thermal transport in 2H, 4H and 6H silicon carbide from first principles10.1016/j.mtphys.2017.05.004 ↗
39. Negative Poisson's ratio and high-mobility transport anisotropy in SiC6siligraphene10.1039/C7NR06932D ↗
40. High-temperature mechanical and thermodynamic properties of silicon carbide polytypes10.1016/j.jallcom.2018.07.299 ↗
41. Shock induced damage and fracture in SiC at elevated temperature and high strain rate10.1016/j.actamat.2018.12.035 ↗
42. Anisotropy of single-crystal 3C–SiC during nanometric cutting10.1088/0965-0393/21/6/065004 ↗
43. Henry Krakauer, Pressure dependence of Born effective charges, dielectric constant, and lattice dynamics in SiC
44. Bilayer sliding mechanism for the zinc-blende to rocksalt transition in SiC
45. First-principles study of pressure-induced phase transition in silicon carbide10.1016/j.physb.2008.05.028 ↗
46. Vibrational, elastic, and structural properties of cubic silicon carbide under pressure up to 75 GPa: implication for a primary pressure scale10.1063/1.4795348 ↗
47. First principles methods using CASTEP10.1524/zkri.220.5.567.65075 ↗
48. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
49. Special points for Brillouin-zone integrations10.1103/PhysRevB.13.5188 ↗
50. Commentary: the Materials Project: a materials genome approach to accelerating materials innovation10.1063/1.4812323 ↗
51. The 6H-SiC structure model: further refinement from SCXRD data from a terrestrial moissanite10.2138/am.2007.2346 ↗
52. Structure refinement of the silicon carbide polytypes 4H and 6H: unambiguous determination of the refinement parameters10.1107/S0108767300012915 ↗
53. Structural and electronic properties of cubic, 2H, 4H, and 6H SiC10.1103/PhysRevB.49.4485 ↗
54. VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data10.1107/S0021889811038970 ↗
55. Finite elastic strain of cubic crystals10.1103/PhysRev.71.809 ↗
56. High pressure ultrasonic and x-ray studies on monolithic SiC composite10.1063/1.1639141 ↗
57. Pressure-dependent properties of SiC polytypes10.1103/PhysRevB.53.13400 ↗
58. Density functional theory for calculation of elastic properties of orthorhombic crystals: application to TiSi210.1063/1.368733 ↗
59. The elastic constants of silicon carbide: a Brillouin-scattering study of 4H and 6H SiC single crystals10.1063/1.366100 ↗
60. Ab initio calculation of structural and lattice-dynamical properties of silicon carbide10.1103/PhysRevB.50.17054 ↗
61. The single crystal elastic constants of hexagonal SiC to 1000°C10.1016/0267-3762(88)90060-4 ↗
62. The single-crystal elastic-constants of cubic (3c) sic to 1000-degrees-C10.1007/BF01082145 ↗
63. On the stability of crystal lattices. I10.1017/S0305004100017138 ↗
64. Necessary and sufficient elastic stability conditions in various crystal systems10.1103/PhysRevB.90.224104 ↗
65. Microcracking in ceramics induced by thermal expansion or elastic anisotropy10.1111/j.1151-2916.1988.tb05022.x ↗
66. Nye · 1985
67. The elastic behaviour of a crystalline aggregate10.1088/0370-1298/65/5/307 ↗
68. Anisotropic polyurethane foam with Poisson's ratio greater than 110.1023/A:1018557107786 ↗
69. The anisotropy of Young's modulus, shear modulus and Poisson's ratio in cubic materials10.1088/0022-3727/4/2/312 ↗