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| 液态Pb-Cu合金结构与扩散性质的分子动力学模拟 | |
| 引用本文： | 刘媛媛,贾国斌,杨斌,刘大春. 液态Pb-Cu合金结构与扩散性质的分子动力学模拟[J]. 材料导报, 2011, 25(6): 1-4,12 |
| 作者姓名： | 刘媛媛 贾国斌 杨斌 刘大春 |
| 作者单位： | 昆明理工大学真空冶金国家工程实验室;北京有色金属研究总院; |
| 基金项目： | 国家自然科学基金; 云南联合基金(U0837604); 高等学校博士学科点专项科研基金(20095314110003) |
| 摘 要： | 通过分子动力学方法模拟液态Pb-Cu合金的熔体结构,得到液态合金的对相关函数曲线、配位数和相关半径,并用于分析合金熔体内部的结构。同时将NRTL方程与分子动力学方法结合,提出一种计算合金互扩散系数的新方法,使用该方法计算得到了Pb-Cu合金的自扩散与互扩散系数,并分析了熔体结构对合金扩散性质的影响。 |
| 关 键 词： | 分子动力学 对相关函数 NRTL方程 互扩散系数 |
Molecular Dynamics Simulation on Structural and Transport Properties of Binary Liquid Pb-Cu Alloy |
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| LIU Yuanyuan,JIA Guobin,YANG Bin,LIU Dachun. Molecular Dynamics Simulation on Structural and Transport Properties of Binary Liquid Pb-Cu Alloy[J]. Materials Review, 2011, 25(6): 1-4,12 | |
| Authors: | LIU Yuanyuan JIA Guobin YANG Bin LIU Dachun |
| Affiliation: | LIU Yuanyuan1,JIA Guobin2,YANG Bin1,LIU Dachun1(1 National Engineering Laboratory of Vacuum Metallurgy,Kunming University of Science and Technology,Kunming 650093,2 General Research Institute for Nonferrous Metals,Beijing 100088) |
| Abstract: | The structure of binary Pb-Cu liquid was studied using molecular dynamics simulation method.The pair distribution function,coordination number and coordination radius were calculated to analyze the melt structure.By combining the molecular dynamics method and NRTL equation,a new method of computing the mutual diffusion coefficients was obtained.The self and mutual diffusion coefficients of Pb-Cu melt were computed with this method.Moreover the effect of the melt structure on diffusion coefficients was analy... |
| Keywords: | molecular dynamics pair distribution function NRTL equation mutual diffusion coefficient |
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