摘要
通过第一性原理计算方法计算了三元固溶体fcc-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。
Total energies of ternary solution fcc-Nb1-xSirN phase are calculated by first principle method, and de-mixing energy and spinodal curve of fcc-Nb1-x SirN phase are calculated. The results show thatfcc-Nb1-xSirN is metastable and can be decomposed to fcc-NbN and fcc-SiN via spinodal decomposition. The strain energy between the constituent phases is smaller than the de-mixing energy, which can＇t hinder the spinodal decomposition. Spinodal decomposition can not proceed for Si composition of fcc-Nb1-xSirN identical to the percolation threshold. The coherent spinodal decomposition may probably be hindered due to rapid phase transformation from fcc-SiN to β-Si3N4.
出处
《材料导报》
EI
CAS
CSCD
北大核心
2010年第14期78-80,共3页
Materials Reports
基金
河北省教育厅科研计划项目(z2008304)
河北省教育厅科学研究项目(z2009308)
关键词
超硬薄膜
氮化物
调幅分解
第一性原理
superhard films, nitride, spinodal decomposition, first principle
