Embedded atom method potentials for Al-Pd-Mn phases
Embedded atom method potentials for Al-Pd-Mn phases
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DOI：
10.1103/physrevb.85.054201
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发表时间：
2012-02-03
影响因子：
3.7
通讯作者：
Trebin, Hans-Rainer
中科院分区：
文献类型：
--
作者：
Schopf, Daniel;Brommer, Peter;Trebin, Hans-Rainer
采用力匹配方法确定了Al-Pd-Mn合金中Xi相的新型嵌入原子法势。不同的组合的分析功能进行了测试的对和转移的一部分。如果允许在两个不同长度尺度上振荡，则获得最佳结果。这些势稳定了Xi相的结构模型，并以高精度描述了它们的能量。在温度高达1200 K的模拟显示非常好的协议与从头算结果相对于系统的稳定性和动力学。
A novel embedded atom method (EAM) potential for the Xi phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are obtained if one allows for oscillations on two different length scales. These potentials stabilize structure models of the Xi phases and describe their energy with high accuracy. Simulations at temperatures up to 1200 K show very good agreement with ab initio results with respect to stability and dynamics of the system.