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What is the Enthalpy Contribution to the Stabilization of the Co–Cr–Fe–Mn–Ni Faced-centered Cubic Solid Solution?
Journal of Phase Equilibria and Diffusion ( IF 1.4 ) Pub Date : 2021-09-13 , DOI: 10.1007/s11669-021-00922-9
Guillaume Bracq 1 , Jean-Claude Crivello 1 , Mathilde Laurent-Brocq 1 , Jean-Marc Joubert 1 , Ivan Guillot 1
Affiliation  

The aim of this paper is to investigate the contribution of the mixing enthalpy to the stability of the faced-centered cubic (fcc) phase of the Co–Cr–Fe–Mn–Ni system. For this purpose, systematic first principles calculations on Special Quasirandom Structures (SQS) were performed in a comprehensive manner on the fcc solution in every \(\left( {\begin{array}{c}5\\ 2\end{array}}\right) =10\) binary, \(\left( {\begin{array}{c}5\\ 3\end{array}}\right) =10\) ternary, \(\left( {\begin{array}{c}5\\ 4\end{array}}\right) =5\) quaternary and the quinary systems. The magnetic contributions have been considered carefully i.e. including non-collinear spin polarization. An analysis of the different system order interactions to the enthalpy of mixing is detailed. This concludes that, at equiatomic composition, there is no special “cocktail” effect with an increase of components and that the thermodynamic properties can be well anticipated from the lower order systems, essentially binary and ternary systems.



中文翻译:

什么是稳定 Co-Cr-Fe-Mn-Ni 面心立方固溶体的焓贡献?

本文的目的是研究混合焓对Co-Cr-Fe-Mn-Ni 系统心立方 ( fcc ) 相稳定性的贡献。为了这个目的,被以全面的方式所执行的上特别准随机结构系统的第一原理计算(SQS)FCC在每个溶液\(\左({\开始{阵列} {C} 5 \\ 2 \ {端阵列} }\right) =10\)二元,\(\left( {\begin{array}{c}5\\ 3\end{array}}\right) =10\)三元,\(\left( {\ begin{array}{c}5\\ 4\end{array}}\right) =5\)四元和五元系统。已经仔细考虑了磁性贡献,包括非共线自旋极化。详细分析了不同系统阶次对混合焓的相互作用。这得出的结论是,在等原子组成下,随着组分的增加,没有特殊的“鸡尾酒”效应,并且可以从低阶系统,基本上是二元和三元系统中很好地预测热力学性质。

更新日期:2021-09-13
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