| Pb-Au合金热力学性质的分子动力学模拟 |
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| 引用本文： | 刘媛媛,贾国斌,杨斌,刘大春. Pb-Au合金热力学性质的分子动力学模拟[J]. 稀有金属材料与工程, 2011, 40(1) |
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| 作者姓名： | 刘媛媛 贾国斌 杨斌 刘大春 |
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| 作者单位： | 昆明理工大学,真空冶金国家工程实验室,云南,昆明,650093 |
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| 基金项目： | National Natural Science Foundation of China-Yunnan United Foundation (U0837604) |
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| 摘 要： | 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。
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| 关 键 词： | 分子动力学 普适的嵌入原子模型 Pb-Au合金 |
Molecular Dynamics Simulation of Thermodynamic Properties for Pb-Au Alloys |
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| Liu Yuanyuan,Jia Guobin,Yang Bin,Liu Dachun. Molecular Dynamics Simulation of Thermodynamic Properties for Pb-Au Alloys[J]. Rare Metal Materials and Engineering, 2011, 40(1) |
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| Authors: | Liu Yuanyuan Jia Guobin Yang Bin Liu Dachun |
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| Affiliation: | Liu Yuanyuan,Jia Guobin,Yang Bin,Liu Dachun National Engineering Laboratory of Vacuum Metallurgy,Kunming University of Science and Technology,Kunming 650093,China |
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| Abstract: | 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 all... |
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| Keywords: | molecular dynamics (MD) generalized embedded atom method (GEAM) Pb-Au alloys |
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