Molecular dynamics simulation on thermodynamic properties of Pb-Ag alloys

• Published in: Rare metals Vol. 29; no. 3; pp. 323 - 326
• Main Authors: Jia, Guobin, Liu, Yuanyuan, Yang, Bin, Liu, Dachun
• Format: Journal Article
• Language: English
• Published: Beijing University of Science and Technology Beijing 01.06.2010; Springer Nature B.V; National Engineering Laboratory of Vacuum Metallurgy, Kunming University of Science and Technology, Kunming 650093, China
• Subjects: Alloys; Biomaterials; Chemistry and Materials Science; Energy; he原子; Lead base alloys; Materials Engineering; Materials Science; Metallic Materials; Molecular dynamics; Nanoscale Science and Technology; Physical Chemistry; Simulation; Thermodynamic properties; 二元合金; 分子动力学模拟; 模拟方法; 热力学性质; 相互作用; 计算值; 铅银合金; energy function; Pb-Ag alloy; molecular dynamics; generalized embedded atom method
• ISSN: 1001-0521; 1867-7185
• DOI: 10.1007/s12598-010-0057-8

Molecular dynamics simulation was used to simulate the thermodynamic properties of three binary alloys,Pb-Ag （1：1）,Pb-Ag （4：1）,and Pb-Ag （9：1）.The energy functions,such as excess free energy,cohesive energy,and formation energy,were calculated.The calculated values agree well with the experimental ones.The atomic interactions were analyzed in macroscopic and microcosmic views and both are consistent well.