Molecular dynamics simulations of nanometric metallic multilayers: Reactivity of the Ni-Al system
Molecular dynamics simulations of nanometric metallic multilayers: Reactivity of the Ni-Al system
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DOI：
10.1103/physrevb.84.024113
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发表时间：
2011-07
影响因子：
3.7
通讯作者：
F. Baras;O. Politano
中科院分区：
文献类型：
--
作者：
F. Baras;O. Politano
采用嵌入原子方法，研究了Ni-Al-Ni层状体系的反应性。该系统由嵌入fcc-Ni的fcc-Al层组成，在600 K的固定温度下初始热化。Ni和Al在界面处早期相互扩散，随后Ni在Al层中大量扩散，并自发形成$B2$-NiAl相。固相反应伴随着快速的系统加热，这进一步增强了扩散过程。在较长时间内，体系可能部分失去其$B2$- nial微观结构，形成$L{1}_{2}$-${\mathrm{Ni}}_{3}\mathrm{Al}$。这一阶段受富镍相中Al的扩散控制，并观察到新相的逐层发展。
The reactivity of a layered Ni-Al-Ni system is studied by means of molecular dynamics simulations, using an embedded-atom method type potential. The system, made of an fcc-Al layer embedded in fcc-Ni, is initially thermalized at the fixed temperature of 600 K. The early interdiffusion of Ni and Al at interfaces is followed by the massive diffusion of Ni in the Al layer and by the spontaneous phase formation of $B2$-NiAl. The solid-state reaction is associated with a rapid system heating, which further enhances the diffusion processes. For longer times, the system may partly lose some its $B2$-NiAl microstructure in favor of the formation of $L{1}_{2}$-${\mathrm{Ni}}_{3}\mathrm{Al}$. This stage is controlled by the diffusion of Al in the Ni-rich phase, and a layer-by-layer development of the new phase is observed.