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Molecular Dynamics Simulation of Tension Deformation in Monocrystalline β-SiC Bulk
ZONG Liang, XU Xiaojing, ZHOU Hai
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2010, 27 (6):
898-904.
Tension simulations of[001]monocrystalline face-centered cubic SiC(β-SiC) and C-doped β-SiC bulks are performed with molecular dynamics method to investigate intrinsic deformation mechanisms and mechanical behaviors of β-SiC under strain rates of 5×108/s,1×109/s,1×1010/s.It is found that Si-C sp3 and C-C sp3 bonds respectively transform to Si-C sp2 and C-C sp2 bonds as soon as the strains reach certain critical values.As certain amounts of sp2 bonds are formed,instable fractures emerge in β-SiC.Since C-C sp2 bonds are formed earlier than Si-C sp2 bonds,the doping of C elements leads to the decrease of strength,Young's modulus and tension fracture strain of β-SiC.In addition,it is found that the strain rates have effects on tensile-strength,but not on Young's modulus.
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