| 利用分子动力学方法研究吸附原子在Re（0001）表面的自扩散行为 |
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| 引用本文： | 李友明.利用分子动力学方法研究吸附原子在Re（0001）表面的自扩散行为[J].湖南文理学院学报(自然科学版),2009,21(2):32-35. |
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| 作者姓名： | 李友明 |
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| 作者单位： | 湖南师范大学,国有资产管理处,湖南,长沙,410081
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| 摘 要： | 利用分子动力学与分析型嵌入原子模型,研究了吸附原子在Re(0001)表面的自扩散行为.本文计算的扩散系数符合Arrhenius关系.扩散激活能与前因子从Arrhenius关系得到.计算的扩散激活能与低温场离子显微镜实验结果吻合,而前因子与一般理论计算结果相符.
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| 关 键 词： | 分子动力 自扩散 |
A molecular dynamics study of adatom self-diffusion on Re(0001) surface |
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| LI You-ming.A molecular dynamics study of adatom self-diffusion on Re(0001) surface[J].Journal of Hunan University of Arts and Science:Natural Science Edition,2009,21(2):32-35. |
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| Authors: | LI You-ming |
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| Institution: | Office of Assets Management;Hunan Normal University;Changsha;Hunan;410081 |
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| Abstract: | Using molecular dynamics (MD) simulations along with our recently constructed modified analytic embedded-atom method (MAEAM), the self-diffusion of single adatom on Re(0001) surface is studied. The diffusion coefficient of Re adatom is calculated, and is found to present Arrhenius behavior. The migration energy and prefactor are determined from the Arrhenius diagram and compared with recent low-temperature field ion microscope investigations of Re/Re(0001) system. Our calculated diffusion migration energy i... |
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| Keywords: | Re(0001) molecular dynamics Re(0001) self-diffusion |
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