Molecular dynamics simulation on thermodynamic properties of Pb-Ag alloys

摘要

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.