Using the first principles calculations based on density functional theory, the crystal structure, elastic anisotropy, and electronic properties of carbon, silicon and their alloys(C_(12)Si_4, C_8Si_8, and C_4Si_(12)) in a monoclinic structure(C2/m) are investigated. The calculated results such as lattice parameters, elastic constants, bulk modulus,and shear modulus of C_(16) and Si_(16) in C2/m structure are in good accord with previous work. The elastic constants show that C_(16), Si_(16), and their alloys in C2/m structure are mechanically stable. The calculated results of universal anisotropy index, compression and shear anisotropy percent factors indicate that C-Si alloys present elastic anisotropy,and C_8Si_8 shows a greater anisotropy. The Poisson's ratio and the B/G value show that C_8Si_8 is ductile material and other four C-Si alloys are brittle materials. In addition, Debye temperature and average sound velocity are predicted utilizing elastic modulus and density of C-Si alloys. The band structure and the partial density of states imply that C_(16) and Si_(16) are indirect band gap semiconductors, while C_(12)Si_4, C_8Si_8, and C_4Si_(12) are semi-metallic alloys.
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机译:平成28年度论文赏受赏轮文:Effect of Si/Fe Composition, Substrate Temperature, and Substrate Orientation on the Structure and Magnetic Properties of Fe-Si Alloy Film