采用第一性原理方法,研究了Ti2SiC在高压下的结构、弹性和电子性质.结果表明,随着外压的增大,Ti2 SiC的晶格常数a、c和体积V均减小,且a比c减小幅度更大,表明Ti2 SiC在a轴方向比c轴方向更容易被压缩,体现了该材料的各向异性.计算分析了Ti2SiC的弹性常数、体模量、剪切模量、杨氏模量、泊松比等弹性性质,这些弹性性质均随着外压的增加而增大,并根据弹性常数证明了Ti2SiC在0～50 GPa范围内均是力学稳定的.此外,还从电子态密度的角度考察了Ti2SiC的电子性质,认为其具有共价键和金属键的双重性质,并发现在0～50 GPa范围内压力对Ti2SiC的态密度性质影响较小.
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