通过第一性原理计算方法计算了三元固溶体fce-Nb1-xSixN的总能,在此基础上计算了其分离能和调幅分解线.结果表明,fcc-Nb1-xSixN是亚稳相,能经调幅分解机制分解为fcc-NbN和fcc-SiN.组元相形成的应变能小于分离能,不会抑制fcc-Nb1-xSixN的共格调幅分解.fcc-Nb1-xSixN的Si含量为渗透阈值时不会发生调幅分解.fcc-SiN可能较快转变为β-Si3N4,从而抑制fcc-Nb1-xSixN的共格调幅分解.
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