Nuclear quantum effects in structural and elastic properties of cubic silicon carbide
Abstract
Silicon carbide, a semiconducting material, has gained importance in the fields of ceramics, electronics, and renewable energy due to its remarkable hardness and resistance. In this study, we delve into the impact of nuclear quantum motion, or vibrational mode quantization, on the structural and elastic properties of 3 C -SiC . This aspect, elusive in conventional ab initio calculations, is explored through path-integral molecular dynamics (PIMD) simulations using an efficient tight-binding (TB) Hamiltonian. This investigation spans a wide range of temperatures and pressures, including tensile stress, adeptly addressing the quantization and anharmonicity inherent in solid-state vibrational modes. The accuracy of the TB model has been checked by comparison with density-functional-theory calculations at zero temperature. The magnitude of quantum effects is assessed by comparing PIMD outcomes with results obtained from classical molecular dynamics simulations. Our investigation uncovers notable reductions of 5%, 10%, and 4% in the elastic constants C11, C12, and C44, respectively, attributed to atomic zero-point oscillations. Consequently, the bulk modulus and Poisson's ratio of 3 C -SiC exhibit reduced values by 7% and 5% at low temperatures. The persistence of these quantum effects in the material's structural and elastic attributes beyond room temperature underscores the necessity of incorporating nuclear quantum motion for an accurate description of these fundamental properties of SiC.
- Publication:
-
Physical Review B
- Pub Date:
- March 2024
- DOI:
- 10.1103/PhysRevB.109.104112
- arXiv:
- arXiv:2405.13733
- Bibcode:
- 2024PhRvB.109j4112H
- Keywords:
-
- Condensed Matter - Materials Science
- E-Print:
- 17 pages, 10 figures, 3 tables