期刊论文

Phase structure stability and thermal decomposition mechanism of CrAlN hard cutting tool coating

Zhang, Jian(zj4343@126.com)

中文

中国有色金属学报

1004-0609

2016

26

1

88-95

10.19476/j.ysxb.1004.0609.2016.01.011

国家自然科学基金资助项目(51401036) 湖南省自然科学基金资助项目(14JJ3086)~~

本校为第一且通讯机构

采用基于密度泛函理论的第一性原理计算方法,从理论上系统研究不同Al固溶浓度x(x=0~1)下面心立方(FCC)结构Cr_(1-x)Al_xN硬质刀具涂层的微观几何构型、相结构稳定性及其热分解机制,并从电子结构角度对其稳定性起源进行分析。结果表明:随着Al固溶浓度增大,FCC-Cr_(1-x)Al_xN晶胞逐渐收缩,而其晶格畸变程度却先增大后减小,且当Al浓度x为0.5~0.75时,FCC-Cr_(1-x)Al_xN晶格畸变较为严重,为析出密排六方(HCP)结构的AlN化合物提供源动力;随着Al固溶浓度增大,FCC-Cr_(1-x)Al_xN相结构稳定性逐渐降低,且其极易按FCC-Cr_(1-x)Al_xN→(FCC-CrN)+(HCP-AlN)→(HCP-Cr_2N)+N_2+(HCP-AlN)的路径进行分解,计算结...

Using first-principles calculations method based on density functional theory, the microscopic geometric configurations, phase structure stability and thermal decomposition mechanism of the face-centered cubic (FCC) Cr1-xAlxN (x=0~1) hard cutting tool coating with different aluminum solution concentrations were systematically studied. The origin of phase structure stabilities were also analyzed from the perspective of electronic structures. The results show that the crystal cell of FCC-Cr1-xAlxN gradually contracts with the increase of Al solid solubility, while the magnitude of lattice distor...