Quantum effects on elastic constants of diamond by path-integral Monte Carlo simulations

Brito,  Braulio Gabriel Alencar; Guo, Qiang Hai; Silva, Ladir Cândido da

Quantum effects on elastic constants of diamond by path-integral Monte Carlo simulations

Data

2020

Autores

Brito, Braulio Gabriel Alencar

Guo, Qiang Hai

Silva, Ladir Cândido da

Resumo

Using the path-integral Monte Carlo method, we investigate the quantum effects on the elastic constants C C 11 12 , , and C44 of the diamond crystal in a wide temperature range at ambient pressure. The Tersoff potential is used to describe the interatomic interactions and the elastic constants are determined by a direct method derived from the stress-strain curve. We find that the elastic constants C11 and C44 behave as a quadratic function of temperature at low temperatures and C12 is practically a constant being independent of temperature. The quantum effects are significant at low temperatures up to about 1000 K. The quantitative differences between the PIMC calculations and the experimental measurements of the elastic constants C C 11 12 , , and C44 at low temperatures are about 3%, 17% , and 9% , respectively. Using the obtained elastic constants, we also estimate the bulk modulus B, anisotropic factor A, Cauchy pressure PCauchy , and Poisson ratio of the diamond crystal.

Palavras-chave

Diamond, Quantum effects on elastic constants, Path integral Monte Carlo

Citação

BRITO, B. G. A.; G.-Q., Hai; CÂNDIDO, L. Quantum effects on elastic constants of diamond by path-integral Monte Carlo simulations. Computational Materials Science, Amsterdam, v. 173, e109387, 2020. DOI: 10.1016/j.commatsci.2019.109387. Disponível em: https://www.sciencedirect.com/science/article/pii/S092702561930686X. Acesso em: 23 jan. 2024.