Crystal anharmonicity in Li(H,D) and Na(H,D) systems

Abstract

Abstract The reliability of a recently developed potential model is tested by extending the study to various anharmonic properties, e.g., third and fourth‐order elastic constants, Grüneisen parameters, and the pressure derivatives of second‐order elastic constants of hydrides and deuterides of lithium and sodium. A comparison of the calculated properties with the limited experimental results and other theoretical estimates gives an indication of the applicability of the derived potential in the study of crystal anharmonicity. However, the need for further experimental data is stressed in order to judge clearly the reliability of the present calculations for all the compounds.