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金属学报  2006 

fcc,压稳hcp和bcc-Cu的原子状态及物理性质随温度的变化关系

, PP. 565-571

Keywords: Cu,电子结构,Debye-Grüneise

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Abstract:

结合纯金属单原子(OA)理论和Debye-Gruneisen模型,采用CALPHAD方法确定的晶格稳定参数,研究了SGTE纯单质数据库中fcc-,hcp--和bcc-Cu的原子状态及物理性质(原子势能、原子动能、原子体积、体弹性模量和热膨胀系数等)随温度的变化关系.结果表明电子结构计算结果与第一原理方法非常接近.3种晶体结构的电子结构差别不大,单键半径非常接近.原子体积顺序为Va(bcc)>Va(hcp)>Va(fcc);共价电子浓度顺序为nc(fcc)>nc(hcp)>nc(bcc);原子势能大小顺序为εp(fcc)δG(hcp)>δG(bcc).原子动能随温度的增加幅度约为势能的3-4倍.

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