Density-functional Monte-Carlo simulation of CuZn order-disorder transition

作     者：S. N. Khan Markus Eisenbach 

作者机构：Materials Science and Technology Division Oak Ridge National Laboratory Oak Ridge Tennessee 37831-6114 USA 

出 版 物：《Physical Review B》 (物理学评论B辑：凝聚态物质与材料物理学)

年 卷 期：2016年第93卷第2期

页      面：024203-024203页

核心收录：

学科分类：07[理学] 0702[理学-物理学] 

基　　金：Materials Sciences & Engineering Division of the Office of Basic Energy Sciences, U.S. Department of Energy Office of Science of the U.S. Department of Energy [DE-AC05-00OR22725] 

主　　题：COPPER compounds DENSITY functional theory MONTE Carlo method WANG-Landau algorithm BODY centered cubic structure SPECIFIC heat 

摘      要：We perform a Wang-Landau Monte-Carlo simulation of a Cu0.5Zn0.5 order-disorder transition using 250 atoms and pairwise atom swaps inside a 5×5×5 body-centered-cubic supercell. Each time step uses energies calculated from density-functional theory via the all-electron Korringa-Kohn-Rostoker method and self-consistent potentials. Here we find that CuZn undergoes a transition from a disordered A2 to an ordered B2 structure, as observed in experiment. Our calculated transition temperature is near 870 K, comparing favorably to the known experimental peak at 750 K. We also plot the entropy, temperature, specific heat, and short-range order as a function of internal energy.