Abstract
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 C, I is bigger than the other theoretical and experimental data, while C-12 is somewhat small. The elastic modulus C-44 is in good agreement with the theoretical calculations and experiment. Thermal expansion coefficient, specific heat capacity at constant volume and thermal conductivity are in verb well agreement with experimental data. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim