Atomistic modeling of finite-temperature properties of β-SiC. I. Lattice vibrations, heat capacity, and thermal expansion

Abstract We present a two-part theoretical study of the thermal properties of crystalline β-SiC based on an empirical interatomic potential developed by Tersoff which emphasizes the bond-order nature of covalent solids. In part I we use this description of interatomic interactions in both lattice dynamical calculations and molecular dynamics simulations with a temperature-scaling procedure to obtain reasonably accurate predictions of the heat capacity and the thermal expansion coefficient. Our results notwithstanding, improvement of the potential to include ionic interactions for the description of vibrational properties, and extension of short-range forces beyond the nearest neighbors, would be quite useful.

[1]  R. W. Balluffi,et al.  Interfaces in crystalline materials , 2009 .

[2]  Tersoff.  Carbon defects and defect reactions in silicon. , 1990, Physical review letters.

[3]  R. C. Bradt,et al.  Thermal expansion of the cubic (3C) polytype of SiC , 1986 .

[4]  G. R. Odette.  Microstructural processes in structural alloys , 1996 .

[5]  S. Yip,et al.  Lattice instability in β‐SiC and simulation of brittle fracture , 1994 .

[6]  A. Voter,et al.  Interatomic Potentials for Atomistic Simulations , 1996 .

[7]  J. Tersoff,et al.  Empirical interatomic potential for carbon, with application to amorphous carbon. , 1988, Physical review letters.

[8]  J. A. Powell,et al.  Silicon carbide, a high temperature semiconductor , 1983 .

[9]  Che Ting Chan,et al.  Material research with tight-binding molecular dynamics , 1994 .

[10]  W. Tiller,et al.  Computer modeling of Si and SiC surfaces and surface processes relevant to crystal growth from the vapor , 1984 .

[11]  R. Yamamoto,et al.  The self-consistent tight-binding method: application to silicon and silicon carbide , 1990 .

[12]  G. Martin,et al.  Modelling diffusion-controlled kinetics in equilibrium and driven alloys , 1996 .

[13]  R. Yamamoto,et al.  A theoretical study of the atomic and electronic structure of a grain boundary in cubic SiC , 1990 .

[14]  G. Ackland,et al.  Atomistic simulation of materials : beyond pair potentials , 1989 .

[15]  Brenner.  Relationship between the embedded-atom method and Tersoff potentials. , 1989, Physical review letters.

[16]  Tang,et al.  Atomic size effects in pressure-induced amorphization of a binary covalent lattice. , 1995, Physical review letters.

[17]  M. Matsui.  Molecular dynamics study of the structural and thermodynamic properties of MgO crystal with quantum correction , 1989 .

[18]  T. Arias,et al.  Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and co , 1992 .

[19]  M. Zucchetti,et al.  Silicon carbide and the new low activation requirements for a fusion reactor first wall , 1992 .