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论文摘要

高压下金属Mo熔化性质与其熔化结构的理论研究

Theoretical study on melting properties and structures of Mo under high pressure

作者:王浩(重庆邮电大学理学院; 重庆文理学院电子电气工程学院);夏继宏(重庆文理学院电子电气工程学院);程正富(重庆文理学院电子电气工程学院)

Author:WANG Hao(Chongqing University of Posts and Telecommunications; Chongqing University of Arts and Science);XIA Ji-Hong(Chongqing University of Arts and Science);CHENG Zheng-Fu(Chongqing University of Arts and Science)

收稿日期:2016-05-04          年卷(期)页码:2016,53(6):1317-1321

期刊名称:四川大学学报: 自然科学版

Journal Name:Journal of Sichuan University (Natural Science Edition)

关键字:金属钼、分子动力学、熔化性质、高温高压

Key words:Molybdenum; Molecular dynamics simulations; Melting property; High temperature and high pressure

基金项目:重庆市人社局博士后科研项目特别资助项目(Xm2014109&Rc201449); 重庆 市教委自然科学基金(KJ1401108)

中文摘要

本文采用分子动力学结合镶嵌原子势方法研究了高温高压下金属Mo的熔化性质.详细分析了Mo的熔化曲线并给出了熔化曲线T-P(温度-压强)方程, 计算得到了Mo的等温压缩曲线和等压曲线. 理论上获得Mo在常压下的平衡点温度为2695K, 与其他实验和理论数据都符合的很好. 同时我们还通过径向分布函数和HA指数研究了Mo在熔化过程中的结构变化情况.

英文摘要

In this work, the melting properties of Mo under high temperature and high pressure are studied by using the molecular dynamics simulations with embedded atom potential. We analyze the melting curves of Mo in detail and give the temperature-pressure equation. The isothermal compression curve and isobaric curve are computed at the same time. We obtain that the equilibrium temperature at atmospheric pressure is 2695K, which is in good agreement with experimental data. We also studied the structure change of Mo in the melting process through the radial distribution function and the HA index.

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