| 分子动力学模拟Lennard-Jones熔体结构迁移 |
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| 引用本文： | 陈福义,介万奇.分子动力学模拟Lennard-Jones熔体结构迁移[J].无机材料学报,2002,17(2):259-264. |
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| 作者姓名： | 陈福义 介万奇 |
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| 作者单位： | 西北工业大学凝固技术国家重点实验室,西安,710072 |
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| 基金项目： | 国家“973”重点基础研究规划项目（G2000067202－1），国家自然科学基金（5931030） |
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| 摘 要： | 采用分子动力学方法研究了Lennard-Jones熔体在加热和冷却过程中的比温度，比内能等热力学性能，测量了模型体系的形态和对分函数，研究结果表明，随比温度升，比内能增加，冷却过程中体系发生相变的比温度为0．51，加热过程中，模型体系形态一直是无序的，对分函数第一峰峰值在4－5之间变化，冷却过程中，体系形态从无序逐渐转变为有序，对分函数第一峰峰值从5增大到22。
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| 关 键 词： | Lennard－Jones熔体结构 分子动力学 加热 冷却 |
| 文章编号： | 1000-324X(2002)02-0259-06 |
| 收稿时间： | 2001-2-28 |
| 修稿时间： | 2001年2月28日 |
MD Simulation of Structural Transition in Lennard-Jones Melts |
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| CHEN Fu-Yi,JIE Wan-Qi.MD Simulation of Structural Transition in Lennard-Jones Melts[J].Journal of Inorganic Materials,2002,17(2):259-264. |
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| Authors: | CHEN Fu-Yi JIE Wan-Qi |
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| Affiliation: | StateKeyLabofSolidificationProcessing;NorthwesternPolytechnicUniversity;Xian710072;China |
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| Abstract: | The structural and thermodynamical properties of Lennard-Jones melts were investigated by the molecular dynamical simulation during heating and cooling process. Reduced potential increased with reduced temperature.The structure transition was found at reduced temperature 0.51 during cooling. The atom configuration of the system was randomly arranged and the first peak of the pair distribution function varied between 4 and 5 in the process of heating. The model system gradually evolved into a structure with the long range order in the process of cooling as indicated by the data from the atom configuration and pair distribution function of the system. |
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| Keywords: | melt structure molecular dynamics heating and cooling |
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