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中国物理学会期刊

3C-SiC高压相变的理论研究

CSTR: 32037.14.aps.55.3576

Theoretical study of phase transition of 3C-SiC under high pressure

CSTR: 32037.14.aps.55.3576
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  • 基于GGA近似使用第一性原理方法对3C-SiC的ZB至NaCl相的高压相变过程进行了研究,得出中间过渡相的最高对称性为Imm2(而此前有研究认为是Cmm2和Pmm2),激活焓计算值为0.647eV,与Catti等人的结果很接近.尽管如此,计算的相变压力为69GPa仍然比实验值100GPa小很多,可能是由于实验中的相转变具有较大的滞后性.对相变压力时两相的能带结构也作了计算和分析,可以得出相变过程除几何结构的重构之外还伴随着半导体—金属的电子转变,这对于实验上准确判断相变点有一定的指导意义.

     

    Based on the generalized gradient approximation, we have investigated the phase transition of 3C-SiC from ZB to NaCl structure using first-principles method, and obtained the accurate symmetry Imm2 (previously regarded as lower symmetry Cmm2 and Pmm2) of the intermediate phase. The relative activation enthalpy 0.647eV is close to the result of Catti. The obtained transition pressure 69GPa is lower than the experimental value of 100GPa which may be attributed to the hysteresis of the phase transition. Meanwhile, the energy bands for ZB- and NaCl-SiC were also calculated and discussed, the results suggest that the phase transition of 3C-SiC is accompanied by an electronic transition from semiconducting to metallic character besides the structure reconstruction, which may be useful for the accurate determination of the transition pressure.

     

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