Displacement threshold energies in β-SiC

We have calculated the displacement threshold energies (E d ) for C and Si primary knock-on atoms (PKA) in β-SiC using molecular dynamic simulations. The interactions between atoms were modeled using a modified form of the Tersoff potential in combination with a realistic repulsive potential obtained from density-functional theory calculations. The simulation cell was cubic, contained 8000 atoms and had periodic boundaries. The temperature of the simulation was about 150 K. Our results indicate strong anisotropy in the E d values for both Si and C PKA. The displacement threshold for Si varies from about 36 eV along [001] to 113 eV along [111], while E d for C varies from 28 eV along [111] to 71 eV along [111]. These results are in good agreement with experimental observations.

[1]  Tang,et al.  Atomistic simulation of thermomechanical properties of beta -SiC. , 1995, Physical review. B, Condensed matter.

[2]  Hanchen Huang,et al.  Molecular dynamics determination of defect energetics in beta -SiC using three representative empirical potentials , 1995 .

[3]  R. Trew,et al.  Silicon Carbide Electronic Materials and Devices , 1997 .

[4]  Steven J. Zinkle,et al.  Defect production in ceramics , 1997 .

[5]  Y. Chiang,et al.  Reactive-infiltration processing of SiC-metal and SiC-intermetallic composites , 1996 .

[6]  J. Tersoff,et al.  Modeling solid-state chemistry: Interatomic potentials for multicomponent systems. , 1989, Physical review. B, Condensed matter.

[7]  G. Rybicki.  Deep level defects in alpha particle irradiated 6H silicon carbide , 1995 .

[8]  H. Fujita,et al.  Electron-irradiation-induced crystalline to amorphous transition in α-Sic single crystals , 1990 .

[9]  J. Keinonen,et al.  Formation of Ion Irradiation-Induced Small-Scale Defects on Graphite Surfaces. , 1996, Physical review letters.

[10]  B. Delley.  An all‐electron numerical method for solving the local density functional for polyatomic molecules , 1990 .

[11]  Tersoff.  Chemical order in amorphous silicon carbide. , 1994, Physical review. B, Condensed matter.

[12]  J. Ziegler,et al.  stopping and range of ions in solids , 1985 .

[13]  A. A. Nesterov,et al.  Luminescence of irradiated β-SiC , 1971 .

[14]  B. Hudson,et al.  High voltage electron transmission microscopy of pyrolytic silicon carbide coatings from nuclear fuel particles , 1973 .

[15]  W. J. Choyke,et al.  Physical Properties of SiC , 1997 .

[16]  W. Weber,et al.  Temperature and dose dependence of ion-beam-induced amorphization in α-SiC , 1997 .

[17]  H. Dunlap,et al.  DISORDER PRODUCED IN SiC BY ION BOMBARDMENT. , 1971 .

[18]  T. D. Rubia,et al.  The threshold energy for defect production in SiC : a molecular dynamics study , 1994 .

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

[20]  T. D. Rubia,et al.  Progress in the development of a molecular dynamics code for high-energy cascade studies , 1990 .

[21]  A. L. Barry,et al.  Energy dependence of electron damage and displacement threshold energy in 6H silicon carbide , 1991 .

[22]  N. Ghoniem,et al.  Molecular dynamics study of the displacement threshold surfaces and the stability of Frenkel pairs in β-SiC , 1992 .

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