多重短程有序准化学模型:有序原子对的对立与统一  

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

作　　者：王坤[1] 邹星礼[1] 曹战民[2] 李重河[1] 鲁雄刚[1] WANG Kun;ZOU Xingli;CAO Zhanmin;LI Chonghe;LU Xionggang(School of Materials Science and Engineering,Shanghai University,Shanghai 200444,China;School of Metallurgical and Ecological Engineering,University of Science&Technology Beijing,Beijing 100083,China)

机构地区：[1]上海大学材料科学与工程学院,上海200444 [2]北京科技大学冶金与生态工程学院,北京100083

出　　处：《高等学校化学学报》2022年第11期171-180,共10页Chemical Journal of Chinese Universities

基　　金：上海市东方学者项目(批准号:TP2020034,TP2019041);国家自然科学基金(批准号:52022054,51974181)资助。

摘　　要：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.Within the framework of the quasichemical model,assuming all ordered pairs of atoms to be distinguishable,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.

关 键 词：熔体热力学 准化学溶液模型 多重短程有序 有序原子对 对立与统一 

分 类 号：O645[理学—物理化学]