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第一原理对铝的静态结构和相变的计算

DOI: 10.11858/gywlxb.2005.04.017, PP. 377-380

Keywords: 密度泛函理论,缀加平面波加局域轨道方法,固态相变,体弹模量,

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Abstract:

在密度泛函理论(DFT)和广义梯度近似(GGA)下,用缀加平面波加局域轨道(APW+lo)方法对铝的晶格常数、体弹模量以及在静态高压下的固态相变进行了计算。计算得出面心立方晶格结构(fcc)向六角密堆积结构(hcp)和体心立方结构(bcc)的相变分别发生在220GPa和330GPa,hcp向体心结构bcc的相变发生在380GPa。计算结果和实验数据以及其它理论计算符合较好。

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