Ag/(001)Si扭转界面能的各向异性分析

Anisotropy Analysis of Energy in Ag/(001)Si Twist Interface

为了研究膜-基界面对薄膜中晶粒生长以及性能的影响,采用改进嵌入原子法(Modified Embedded Atom Method,MEAM)计算了(001)Ag/(001)Si、(011)Ag/(001)Si、(111)Ag/(001)Si扭转界面的界面能,结果表明:界面能按照(111)Ag/(001)Si,(001)Ag/(001)Si,(011)Ag/(001)Si的顺序依次增加;从界面能的最小化考虑,Ag的(111)面为择优晶面,择优扭转角为θ为8.16°.

The energies of （001）Ag/（001）Si, （011）Ag/（001）Si and （111）Ag/（001）Si twist boundaries have been calculated with modified embedded atom method （MEAM） in order to research the influence of film-substrate interface to the grain growth and its properties. The results show that the interface energies corresponding to （111） Ag/（001） Si, （001） Ag/（001） Si and （011） Ag/（001） Si increase successively. Considering minimization of interface energy, the epitaxial growth of Ag film on （001）Si substrate should result in the predominance of （111） grains, especially at twist angle θ=8. 16°.