| 液态金属结构变化的分子动力学模拟研究 |
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| 引用本文： | 刘让苏,周群益,李基永. 液态金属结构变化的分子动力学模拟研究[J]. 物理化学学报, 1995, 11(8): 755-757. DOI: 10.3866/PKU.WHXB19950818 |
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| 作者姓名： | 刘让苏 周群益 李基永 |
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| 作者单位： | Department of Physics,Department of Chemistry,Hunan University,Changsha 410012 |
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| 基金项目： | 国家自然科学基金，湖南省自然科学基金 |
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| 摘 要： | 随着计算机技术的飞速发展，已有可能将分子动力学方法应用于液态金属微观结构组态瞬时变化的定量模拟研究，使这一极为复杂的微观过程呈现出一幅十分清晰的物理图象，并已取得了许多重要的成果［1－4］．本文在作者原有工作的基础上［2－4］，对液态金属Al的结构变化进行了分子动力学计算机模拟研究，得到一幅非常清晰的关于金属熔融后继续升温过程中结构组态如何逐步变化的图景：随着温度的升高，其与高有序度相关的键型数目越来越少，而与无序度相关的键型数目却不断增加，即系统的总趋势是无序度增加．但却发现，即使在达到1773K（1．9…
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| 关 键 词： | 液态金属 结构转变 分子动力学模拟 |
| 收稿时间： | 1994-09-07 |
| 修稿时间： | 1994-11-07 |
A Molecular Dynamics Simulation Study on the Structural Transitions in Liquid Metals |
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| Liu Rangsu, Zhou Qunyi, Li Jiyong. A Molecular Dynamics Simulation Study on the Structural Transitions in Liquid Metals[J]. Acta Physico-Chimica Sinica, 1995, 11(8): 755-757. DOI: 10.3866/PKU.WHXB19950818 |
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| Authors: | Liu Rangsu Zhou Qunyi Li Jiyong |
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| Affiliation: | Department of Physics,Department of Chemistry,Hunan University,Changsha 410012 |
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| Abstract: | In this paper, a simulation study on the structural transitions of liquid metal Al at high temperature has been made by molecular dynamics (MD) method. It is demonstrated that with the increase of temperature, various types of bond have different variation rules, the numbers of the bonds related to the structures possessing high degree of order are decreased, namely, the degree of disorder of the system is increased. However,even the temperature is increased to 1773K (1.9Tm) the number of bonds being in nearly free state in the system is still only 8% of the total number of bonds. |
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| Keywords: | Liquid metal Structural transition Molecular dynamics simulation |
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