Probability Distribution of Substituted Titanium in RT12 (R = Nd and Sm; T = Fe and Co) Structures
Probability Distribution of Substituted Titanium in RT12 (R = Nd and Sm; T = Fe and Co) Structures
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DOI：
10.1109/tmag.2018.2832603
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发表时间：
2018-04
影响因子：
2.1
通讯作者：
C. Skelland;T. Ostler;S. Westmoreland;R. Evans;R. Chantrell;M. Yano;T. Shoji;A. Manabe;A. Kato;M. Ito;M. Winklhofer;G. Zimányi;J. Fischbacher;T. Schrefl;G. Hrkac
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文献类型：
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作者：
C. Skelland;T. Ostler;S. Westmoreland;R. Evans;R. Chantrell;M. Yano;T. Shoji;A. Manabe;A. Kato;M. Ito;M. Winklhofer;G. Zimányi;J. Fischbacher;T. Schrefl;G. Hrkac
研究了−x Ti(R=Nd和Sm；T=Fe和Co)超晶胞结构的原子填充位几率分布。我们使用分子动力学和玻尔兹曼分布相结合的方法，在平衡条件下外推钛原子从低温到高温的几率分布，以评估温度如何影响结构填充路径的可预测性。结果表明，在较低的温度下，Nd基和Sm基Fe系统具有最高的填充几率路径，但由于钛在Sm和Nd基晶体中的替代而引起的结合能变化表明，过渡金属位中Co和Fe的结合可以获得更稳定的体系。
We investigated the atomic fill site probability distributions across supercell structures of RT12−x Ti (R = Nd and Sm; T = Fe and Co). We use a combined molecular dynamics and Boltzmann distribution approach to extrapolate the probability distributions for Ti substitution from lower to higher temperatures with an equilibrium condition to assess how temperature affects the predictability of the structures’ fill path. It was found that the Nd- and Sm-based Fe systems have the highest filling probability path at lower temperatures, but the cohesive energy change due to Ti substitution in Sm- and Nd-based crystals indicates that a more stable system could be achieved with a combination of Co and Fe in the transition metal site.