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

✍ Scribed by S. Ahmad; M. A. Wahab

• Publisher: John Wiley and Sons
• Year: 2009
• Tongue: English
• Weight: 412 KB
• Volume: 44
• Category: Article
• ISSN: 0232-1300
• DOI: 10.1002/crat.200900034

✦ Synopsis

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~11~ 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 very well agreement with experimental data. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)