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Deutsche Physikalische Gessellschaft IOP Institute of Physics

Predictive study of thermodynamic properties of GeC

W Sekkal1,2 and A Zaoui2,3

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We present in this paper a molecular dynamics simulation of structural and thermodynamic properties of the hypothetical IV-IV compound GeC in the zinc-blende structure. This study is performed with the use of the well-tested Tersoff potential. Various physical quantities including elastic constants, Debye temperature, thermal expansion coefficient, heat capacity, and Grüneisen parameter are predicted. The comparison with the corresponding results for SiC is also discussed.


PACS

65.40.De Thermal expansion; thermomechanical effects

61.66.Fn Inorganic compounds

62.20.D- Elasticity

63.70.+h Statistical mechanics of lattice vibrations and displacive phase transitions

65.40.Ba Heat capacity

Subjects

Condensed matter: structural, mechanical & thermal

Dates

Issue 1 (March 2002)

Received 7 December 2001, in final form 24 January 2002

Published 5 March 2002



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