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

Ahmad S. | Zendy; Wahab M. A. | Zendy

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

Author(s) -

Ahmad S.,

Wahab M. A.

Publication year - 2009

Publication title -

crystal research and technology

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.377

H-Index - 64

eISSN - 1521-4079

pISSN - 0232-1300

DOI - 10.1002/crat.200900034

Subject(s) - thermodynamics , thermal expansion , interatomic potential , elastic modulus , bulk modulus , zinc , heat capacity , molecular dynamics , thermal conductivity , chemistry , specific heat , volume (thermodynamics) , constant (computer programming) , materials science , computational chemistry , physics , computer science , programming language , organic chemistry

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)

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