Atomistic study of elastic constants and thermodynamic properties of zinc – blende CuBr

Elastic constants and thermodynamic properties of zinc blende CuBr are calculated using a molecular dynamics simulation based on Tersoff empirical interatomic potential. We find that the elastic modulus C11 is bigger than the other theoretical and experimental data, while C12 is somewhat small. The elastic modulus C44 is in good agreement with the theoretical calculations and experiment. Thermal expansion coefficient, specific heat capacity at constant volume and thermal conductivity are in very well agreement with experimental data. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)