采用第一性原理总能赝势平面波方法计算了Ni不同晶体结构的晶格常数、总能和态密度,并与第一性原理投影缀加波方法、CALPHAD方法的结果以及实验值进行了对比.电子结构的计算结果表明Ni的大部分S态电子已转化为成键能力更强的P和d态电子,从而增强了晶格稳定性.
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