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第一性原理计算CaNi2和CaMgNi4合金的相稳定性

Jian-gang NIU,Xiao-ping DONG,Li GUAN,Fei XIE,Bao-jun WANG,Wei GAO

Journal of Functional Materials（2010）

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Abstract
利用第一性原理计算方法计算了CaNi2和CaMgNi4合金的相稳定性、弹性和电子结构.计算结果显示,由于原子间作用力得到释放,CaMgNi4更稳定.弹性系数计算结果显示,CaMgNi4的体模量远大于CaNi2.利用弹性系数、体模量的经验公式计算了合金的熔点,结果显示,CaMgNi4的熔点(1379.6K或1458.4K)大于CaNi2的熔点(1075.4K或979.37K).
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Key words
first principles,CaMgNi4,elastic properties,phase stability
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