论文标题

三元溶液的改良的准化学模型中的通用键势形式主义

Generic bond energy formalism within the modified quasichemical model for ternary solutions

论文作者

Wang, Kun, Li, Dongyang, Zou, Xingli, Cheng, Hongwei, Li, Chonghe, Lu, Xionggang, Chou, Kuochih

论文摘要

对近似(MQMPA)中修改的准化学模型可以有效地捕获具有短距离顺序(SRO)的二进制溶液的热力学特征。如果该模型用于处理三元溶液,则必须采用几何插值方法将键能表达从二元延伸到三元形式主义。本工作的目的是通过通用的几何插值方法实施此类扩展。通用方法是公正的,可以通过特殊的插值参数转换为广泛使用的Kohler,Toop和Muggianu方法。可以通过集成方法计算插值参数,并通过三元实验数据进行优化。因此,已得出了通用键势形式主义(GBEF),以提供MQMPA的巨大灵活性,以描述具有复杂构型的三元溶液。此外,GBEF比组合Kohler-Toop方法得出的公式更简洁。简洁的GBEF在更方便地编程。最终,使用了原子之间SRO和聚类的CU-LI-SN液体,以验证MQMPA内GBEF的有效性和可靠性。

The Modified Quasichemical Model in the Pair Approximation (MQMPA) can effectively capture the thermodynamic features of a binary solution with Short-Range Ordering (SRO). If the model is used to treat a ternary solution, a geometric interpolation method must be employed to extend the bond energy expression from binary to ternary formalism. The aim of the present work is to implement such extension by means of a generic geometric interpolation approach. The generic method is unbiased and can be transformed into the widely used Kohler, Toop and Muggianu approaches with special interpolation parameters. The interpolation parameters can be calculated by the integration method as well as be optimized by ternary experimental data. The generic bond energy formalism (GBEF) has thus been derived to provide the MQMPA great flexibility to describe ternary solutions with complex configurations. Moreover, the GBEF is more concise than the formula derived by a combinatorial Kohler-Toop method. The concise GBEF is in the respect more conveniently programmed. Eventually, the Cu-Li-Sn liquid where both SRO and clustering among atoms occur is employed to validate the effectiveness and reliability of the GBEF within the MQMPA.

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