多重短程有序准化学模型: 有序原子对的对立与统一

在准化学模型框架下, 假设有序原子对同时具有可区分与不可区分的双重属性, 首先构造了双重短程有序准化学模型, 然后讨论了该模型所能满足的各类理论极限. 经总结提炼, 提出了有序原子对的对立统一理论. 基于该理论, 进一步将双重短程有序准化学模型做了一般化推广, 开发了多重短程有序准化学模型. 该模型能够有效描述二元熔体中存在多重短程有序构型时的热力学行为. 选取了至少存在两重短程有序构型的Bi-K熔体来检验模型的合理性和可靠性. 结果表明, 除配位数外, 只需4个模型参数就能合理再现该二元熔体所有的热化学数据.

Modified Quasichemical Model for Manifold Short-range Orders in Binary Solutions： Unity of Opposites for the Ordered Pairs

Within the framework of the quasichemical model， assuming all ordered pairs of atoms to be distingui-shable， a modified quasichemical model for twofold short-range orders（SROs） was firstly constructed， and then several theoretical limits that the model can reach were discussed. These discussions were summarized and enhanced to establish the theory of unity of opposites for ordered pairs. Based on this theory， the modified quasichemical model for twofold SROs were further generalized， which leads to the successful development of the modified quasichemical model for manifold SROs. The model can efficiently describe the thermodynamic behavior of binary melts containing manifold short-range ordering configurations. The Bi-K melt with at least two observed SROs were selected to test the rationality and reliability of the model. The results show that， apart from the coordination numbers， only four model parameters are needed to reasonably reproduce all the thermochemical data of the binary melt.