论文标题
BCC实溶液中相关和熵的聚类变异方法分析
Cluster variation method analysis of correlations and entropy in BCC solid solutions
论文作者
论文摘要
当多种化学物质共享一个普通晶格的位点时，就会发生实心溶液。尽管单位部位占用是随机的，但是化学相互作用偏好偏向相邻位点的职业概率，而这种偏见将混合的熵降低到其理想值以下。足够强的偏置导致对称性相变。我们在两种表现出相反的有序趋势的特定化合物的背景下，应用簇变化方法来探索人体中心立方晶格的实心解决方案。使用密度功能理论来建模能量学，我们表明Cuzn表现出向CSCL原型结构的订单级过渡，而Alli则采用NATL原型结构，我们评估了它们的温度依赖性订单参数，相关性和熵。
Solid solutions occur when multiple chemical species share sites of a common crystal lattice. Although the single site occupation is random, chemical interaction preferences bias the occupation probabilities of neighboring sites, and this bias reduced the entropy of mixing below its ideal value. Sufficiently strong bias leads to symmetry-breaking phase transitions. We apply the cluster variation method to explore solid solutions on body centered cubic lattices in the context of two specific compounds that exhibit opposite ordering trends. Employing density functional theory to model the energetics, we show that CuZn exhibits an order-disorder transition to the CsCl prototype structure, while AlLi instead takes the NaTl prototype structure, and we evaluate their temperature-dependent order parameters, correlations and entropies.
