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Atomistic Modeling of the Structural and Thermal Conductivity of the InSb

José Pedro Rino1,Giovano de Oliveira Cardozo1, Adalberto Picinin1

1 Departamento de Física, Universidade Federal de São Carlos, 13565-905 São Carlos, SP – Brazil

Computers, Materials & Continua 2009, 12(2), 145-156. https://doi.org/10.3970/cmc.2009.012.145

Abstract

A new parametrization for the previous empirical interatomic potential for indium antimonite is presented. This alternative parametrization is designed to correct the energetic sequence of structures. The effective empirical interatomic potential proposed consists of two and three body interactions which has the same functional form of the interatomic potential proposed by Vashishta et. al. to study other semiconductors (Branicio et al., 2003; Ebbsjo et al., 2000; Shimojo et al., 2000; Vashishta et al., 2008). Molecular dynamics simulations (MD) are performed to study high pressure phases of InSb up to 70 GPa and its thermal conductivity as a function of temperature. The rock-salt to cesium chloride, expected to occur at high pressures, is observed with the proposed interatomic potential.

Cite This Article

J. P. Rino, G. D. O. Cardozo and A. Picinin, "Atomistic modeling of the structural and thermal conductivity of the insb," Computers, Materials & Continua, vol. 12, no.2, pp. 145–156, 2009.



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