基于平面波赝势的第一性原理方法,对TiN的B1(NaCl)和B2(CsCl)以及B3(闪锌矿)复合结构的力学性能以及焓与压力之间的关系进行了研究,并讨论了它们的相对稳定性.通过研究分析可知,TiN在347 GPa左右时会发生从B1到B2的结构相变,在-17.5 GPa左右时会发生从B1到B3的结构相变.由声子频率对压强的依赖关系可知频率和带隙随着压力的增加而增加.另外高温区TiN的热膨胀系数受温度的影响较小.
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