Pb-Au合金热力学性质的分子动力学模拟(英文)

MoMolecular Dynamics Simulation of Thermodynamic Properties for Pb-Au Alloys

使用分子动力学方法模拟Pb40Au60、Pb80Au20和Pb90Au103种合金的热力学性质,计算合金的过剩自由能、结合能和形成能等能量方程。结果显示:合金的形成能和过剩自由能均为正值,因此Pb-Au合金为正偏差体系。从微观和宏观角度分析原子间的相互作用,并且使用形成能定量描述合金与理想熔体的偏离程度。

The molecular dynamics method was used to simulate thermodynamic properties of three binary alloys： Pb40Au60, Pb80Au20 and Pb90Au10. The energy functions, including excess free energy, cohesive energy and formation energy, were calculated. Formation energy and excess free energy are all negative values, so Pb-Au alloys belong to negative system. The atomic interactions were analyzed in macroscopic and microcosmic views. The calculated formation energy can describe the deviation degree between the actual alloy and the ideal melt quantitatively.