Revisiting the third-order elastic constants of diamond: the higher-order effect

Abstract

In this letter, we study the higher-order effect on the third-order elastic constants (TOECs) of diamond using longitudinal stress-uniaxial strain (LSUS) approach based on density functional theory. The result shows that the higher-order effect on TOECs is not negligible in the shock wave experiments and similar calculations. By taking the higher-order elastic response (up to fifth order) into consideration, the convergence of TOECs against maximum stain gets improved significantly and resolves the discrepancy of several different theoretical methods and experiments.

arXiv comment9 pages, 3 figures, 2 tables

References in corpus (1)

• Fifth-degree elastic potential for predictive stress-strain relations and elastic instabilities under large strain and complex loading in Si

Cited by in corpus (2)

• A first-principles method to calculate fourth-order elastic constants of solid materials
• First-principles calculation of higher-order elastic constants from divided differences