物理学报Issue(4)：046401-1-046401-6,6.DOI:10.7498/aps.63.046401
Fe50Cu50合金熔体相分离过程的分子动力学模拟
Liquid-liquid phase segregation process of Fe50Cu50 melt by molecular dynamics simulation
摘要
Abstract
Molecular dynamics simulation based on the newly developed embedded atom method has been performed to explore the microstructure of liquid Fe50Cu50 alloy. The results show that coordination numbers (CNs) of Fe-Fe and Cu-Cu for Fe50Cu50 melt gradually increase with relaxation time increasing, and they are 9.9 and 9.3 respectively as the liquid is in an equilibrium state; while the CN of heterogeneous atomic pairs Fe-Cu gradually decreases, and it is about 4.6. The correlation length (CL) extracted from Bhatia-Thornton (B-T) structure factor increases with relaxation time increasing. Both CN and CL indicate that the Fe50 Cu50 melt exhibits liquid-liquid (L-L) phase separation. The interconnected type of structure can be observed in the Fe50Cu50 melt at the early stage, then the heterogeneous atomic pairs separate gradually with time going by, the Fe-rich and Cu-rich structure are formed, which shows the characteristics of spinodal decomposition. By comparison, the atom snapshot of Fe75Cu25 melt is also visualized in the paper, and the finding indicates that the smaller number difference between Fe atom and Cu atom may lead to the stronger L-L phase separation, as a result of shorter time to reach stable layer-like structure. Our studies mentioned above characterize L-L phase separation of metallic liquid on the atomic scale.关键词
Fe50 Cu50合金熔体/液-液相分离/调幅分解/分子动力学模拟Key words
Fe50Cu50 melt/liquid-liquid phase separation/spinodal decomposition/molecular dynamics simulation引用本文复制引用
齐玉,曲昌荣,王丽,方腾..Fe50Cu50合金熔体相分离过程的分子动力学模拟[J].物理学报,2014,(4):046401-1-046401-6,6.基金项目
国家自然科学基金(批准号:51371108)和山东大学(威海)研究生科研创新基金(批准号：yjs12032)资助的课题.* Project supported by the National Natural Science Foundation of China (Grant No.51371108) and the Graduate Innovation Foundation of Shandong University at Weihai, China (Grant No. yjs12032) （批准号:51371108）
