分子动力学模拟Lennard-Jones熔体结构迁移

无机材料学报

分子动力学模拟Lennard-Jones熔体结构迁移

陈福义; 介万奇

西北工业大学凝固技术国家重点实验室西安 710072

收稿日期:2001-02-28 修回日期:2001-04-16 出版日期:2002-03-20 网络出版日期:2002-03-20

MD Simulation of Structural Transition in Lennard-Jones Melts

CHEN Fu-Yi; JIE Wan-Qi

State Key Lab of Solidification Processing; Northwestern Polytechnic University; Xi an 710072; China

Received:2001-02-28 Revised:2001-04-16 Published:2002-03-20 Online:2002-03-20

摘要/Abstract

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、比内能等热力学性质，测量了模型体系的形态和对分函数．研究结果表明，随比温度升高，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．

关键词: 熔体结构, 分子动力学（MD）, 加热冷却

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.

Key words: melt structure, molecular dynamics, heating and cooling

中图分类号:

O645

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.

CHEN Fu-Yi,JIE Wan-Qi. MD Simulation of Structural Transition in Lennard-Jones Melts[J]. Journal of Inorganic Materials.

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