Modelling and Simulation in Materials Science and Engineering EAM potential for magnesium from quantum mechanical forces
Modelling and Simulation in Materials Science and Engineering EAM potential for magnesium from quantum mechanical forces
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发表时间：
1996
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通讯作者：
Xiang Liu;J. B. Adams;F. Ercolessi;J. Moriarty
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作者：
Xiang Liu;J. B. Adams;F. Ercolessi;J. Moriarty
我们通过拟合从头算力（“力匹配”方法）和实验数据，为镁开发了一种经验性的嵌入原子模型（EAM）势。该数据库包含许多不同的结构，包括体相、团簇、液态以及几种缺陷结构。对由局域轨道赝势方法产生的2201个力所构成的力数据库的势拟合良好。这种新的EAM势对各种体相结构性质给出了良好的结果。
We have developed an empirical EAM potential for magnesium by fitting to ab initio forces (the ‘force matching’ method) and experimental data. The database includes many different structures, including bulk, cluster, liquid and several defect structures. The potential fit to the forces database, which has 2201 forces generated using a local orbital pseudopotential method, is good. This new EAM potential gives good results for various bulk structural properties.