Development of Interatomic Potential for Zr-Ni Amorphous Systems
Development of Interatomic Potential for Zr-Ni Amorphous Systems
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DOI：
10.2320/matertrans.mf200602
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发表时间：
2007-06
影响因子：
1.2
通讯作者：
T. Kumagai;D. Nikkuni;S. Hara;S. Izumi;S. Sakai
中科院分区：
文献类型：
--
作者：
T. Kumagai;D. Nikkuni;S. Hara;S. Izumi;S. Sakai
本研究开发了一种利用嵌入原子法测定Zr-Ni二元体系的原子间电位的方法，该方法可以再现其非晶态的材料特性。为了保证开发的原子间势的鲁棒性，采用了涉及广泛局部原子环境的Zr晶体、Ni晶体和Zr-Ni二元晶体的势能和晶格常数进行拟合。一些这类晶体的弹性特性也被利用。此外，为了再现Zr-Ni的非晶性质，采用了Zr70Ni30非晶结构的径向分布函数和Zr-Ni结构的缺陷形成能。通过拟合材料属性的一部分，需要相对较少的计算时间，使用遗传算法进行优化作为第一步。因此，生成了几个潜在的参数集。从中选择最终的势参数集，它可以再现用于拟合的所有材料属性。开发电位可以再现拟合所用材料的性能，这些性能涉及到Zr70Ni30非晶结构的径向分布函数。(doi: 10.2320 / matertrans.MF200602)
This study develops a way of determining the interatomic potential of Zr-Ni using an embedded atom method for binary systems that can reproduce the material properties of its amorphous states. In order to ensure the robustness of the developed interatomic potential, the potential energies and lattice constants of Zr crystals, Ni crystals, and Zr-Ni binary crystals that involve a wide range of local atomic environments are employed for fitting. The elastic properties of some such crystals are also employed. In addition, in order to reproduce Zr-Ni amorphous properties, the radial distribution function of Zr70Ni30 amorphous structures and the defect formation energies of Zr-Ni structures are employed. By fitting to a portion of the material properties that requires relatively little computation time, optimization using genetic algorithms is carried out as a first step. As a result, several potential parameter sets are generated. The final potential parameter set, which can reproduce all the material properties used for fitting, is selected from them. The developed potential can reproduce the material properties used for fitting which involve the radial distribution function of the Zr70Ni30 amorphous structure. [doi:10.2320/matertrans.MF200602]