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外压下ZrN结构相变的第一性原理研究

DOI: 10.11858/gywlxb.2014.02.006, PP. 168-174

Keywords: 外压,第一性原理,ZrN,弹性常数,声子

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Abstract:

利用基于密度泛函理论的赝势平面波方法,研究了面心立方(fcc)和体心立方(bcc)结构ZrN的平衡态性质以及不同压力下的弹性性质,计算了fcc和bcc结构ZrN的焓-压关系,讨论了其相对稳定性。通过对总能、焓-压关系、弹性性质以及声子色散关系的分析,推测fcc结构到bcc结构的相变发生在205~235GPa之间。

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