Determination of the third-order elastic constants of diamond by shock wave simulations
High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre Trombay, Mumbai-400085, India
Received: 13 October 2014
Accepted: 4 June 2015
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 , and 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.
PACS: 62.20.dq – Other elastic constants / 62.50.Ef – Shock wave effects in solids and liquids / 31.15.xv – Molecular dynamics and other numerical methods
© EPLA, 2015