Effect of Crystal Defects on the Melting Temperature of Ni and Al
Effect of Crystal Defects on the Melting Temperature of Ni and Al
复制标题
晶体缺陷对Ni、Al熔点的影响
DOI：
10.6122/cjp.51.347
复制
发表时间：
2013
影响因子：
5
通讯作者：
S. Ahmad
中科院分区：
文献类型：
--
作者：
F. Hussain;S. S. Hayat;Z. Shah;S. Ahmad
采用分子动力学模拟技术研究了温度对含点缺陷和面缺陷的Ni和Al合金的影响。为此目的，使用了一个完善的程序“dyn86”，其中包含了一个子程序“dyn86”。基于嵌入原子方法（EAM）的半经验势被用来计算晶格参数和每个原子的能量，以确定熔点。研究了自缺陷、取代缺陷和间隙缺陷对熔点的影响。研究了（111）、（112）、（113）和（114）等低指数孪晶界面的孪晶形成能及其对Ni和Al熔点的影响。据观察，与无缺陷晶体的模拟熔点相比，缺陷（点或平面）的存在降低了金属的熔点。
The molecular dynamics simulation technique has been applied to study the effects of temperature on Ni and Al with point and planar defects. For this purpose a well established program 'dyn86' containing the DYNAMO subroutine has been used. Semi-empirical potentials based on the embedded atom method (EAM) have been employed to calculate the lattice parameter and energy per atom in order to determine the melting point. The effects of point defects, including self, substitution, and interstitial, on the melting point have been investigated. The twin formation energy of some low index (111), (112), (113), and (114) twin-interfaces and their effects on the melting point of Ni and Al are also studied. It is observed that the presence of defects (point or planar) lowers the melting point of metals, as compared to the simulated melting point of a defect-free crystal.