Molecular Dynamics Simulation of Structural Transformation in Silicon Carbide under Pressure

Fuyuki Shimojo; Ingvar Ebbsjö; Rajiv K. Kalia; Aiichiro Nakano; Jose P. Rino; Priya Vashishta

doi:10.1103/PhysRevLett.84.3338

Molecular Dynamics Simulation of Structural Transformation in Silicon Carbide under Pressure

Fuyuki Shimojo, Ingvar Ebbsjö, Rajiv K. Kalia, Aiichiro Nakano, Jose P. Rino, and Priya Vashishta

Phys. Rev. Lett. 84, 3338 – Published 10 April 2000

Abstract

Pressure-induced structural transformation in cubic silicon carbide is studied with the isothermal-isobaric molecular-dynamics method using a new interatomic potential scheme. The reversible transformation between the fourfold coordinated zinc-blende structure and the sixfold coordinated rocksalt structure is successfully reproduced by the interatomic potentials. The calculated volume change at the transition and hysteresis are in good agreement with experimental data. The atomistic mechanisms of the structural transformation involve a cubic-to-monoclinic unit-cell transformation and a relative shift of Si and C sublattices in the ${100}$ direction.

Received 12 November 1999

DOI:https://doi.org/10.1103/PhysRevLett.84.3338

Authors & Affiliations

Fuyuki Shimojo^1,2, Ingvar Ebbsjö³, Rajiv K. Kalia¹, Aiichiro Nakano¹, Jose P. Rino^1,4, and Priya Vashishta¹

¹Concurrent Computing Laboratory for Materials Simulations, Department of Physics and Astronomy and Department of Computer Science, Louisiana State University, Baton Rouge, Louisiana 70803
²Faculty of Integrated Arts and Sciences, Hiroshima University, Higashi-Hiroshima 739-8521, Japan
³Studsvik Neutron Research Laboratory, University of Uppsala, Nyköping, Sweden
⁴Department of Physics, Universidade Federal de São Carlos, São Carlos, São Paulo, Brazil