The adhesion and tensile behaviours of Zn and Mg contaminated Al/TiN(001) interfaces are investigated by first- principles calculations. The structures of the monolayer and half-monolayer Zn and Mg at the interface are studied. The results show that Zn and Mg greatly affect the adhesion and mechanical properties of the Al/TiN(001) interface. Both Zn and Mg increase the interfacial separation and decrease interface adhesion. During the tensile simulation, fractures of the Zn and Mg contaminated Al/TiN(001) interfaces are caused by the rupture of interface Zn-N and Mg-N bonds. The tensile strengths of them are smaller than that of the clean Al/TiN(001) interface. The Mg contaminated interfaces have higher work of adhesion and larger tensile strength than the Zn contaminated ones. The calculations are consistent with the experimental results and provide an insight from the atomic and electronic points of view.
部门归属
chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;zhang, hz (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china;hzzhang@imr.ac.cn
H. Z. Zhang,S. Q. Wang. The effects of Zn and Mg on the mechanical properties of the Al/TiN interface: a first-principles study[J]. Journal of Physics-Condensed Matter,2007,19(22).
APA
H. Z. Zhang,&S. Q. Wang.(2007).The effects of Zn and Mg on the mechanical properties of the Al/TiN interface: a first-principles study.Journal of Physics-Condensed Matter,19(22).
MLA
H. Z. Zhang,et al."The effects of Zn and Mg on the mechanical properties of the Al/TiN interface: a first-principles study".Journal of Physics-Condensed Matter 19.22(2007).
修改评论