A new methodology comprising finite-strain theory, Hugoniot jump conditions, second-order elastic constants (SOECs) and their pressure derivatives, has been developed and was used to estimate the third-order elastic constants (TOECs) of diamond. Density functional theory was used to compute SOECs and their pressure derivatives. The required shock wave Hugoniots were estimated along the < 100 >, < 110 > and < 111 > directions by classical molecular dynamics simulations. Calculated SOECs and TOECs were compared with available experimental and theoretical results. For SOECs, a fairly good agreement with experimental data was obtained and for TOECs our methodology predicts a better agreement with experimental data compared to other theoretical methods. Copyright (C) EPLA, 2015
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据