Mg-Cu合金热物性的分子动力学计算

doi:10.12028/j.issn.2095-4239.2019.0019

储能科学与技术 ›› 2019, Vol. 8 ›› Issue (4): 772-777.doi: 10.12028/j.issn.2095-4239.2019.0019

Mg-Cu合金热物性的分子动力学计算

余嘉鹏¹, 程晓敏^1,2, 李元元¹, 李蓓¹, 徐虹³

1 武汉理工大学材料科学与工程学院, 湖北武汉 430070;
2 黄冈师范学院机电与汽车工程学院, 湖北黄冈 438000;
3 洛林大学 LCP-A2MC 实验室, 法国梅斯 57070

收稿日期:2019-02-13 修回日期:2019-03-11 出版日期:2019-07-01 发布日期:2019-03-25
通讯作者: 程晓敏,教授,E-mail:chengxm@whut.edu.cn。
作者简介:余嘉鹏(1994-),男,硕士研究生,E-mail:sugar113@163.com

Molecular dynamics simulation of thermodynamic properties of Mg-Cu alloys

YU Jiapeng¹, CHENG Xiaomin^1,2, LI Yuanyuan¹, LI Bei¹, XU Hong³

1 School of Materials Science and Engineering, Wuhan University of Technology, Wuhan 430070, Hubei, China;
2 School of Electromechanical and Automobile Engineering, Huanggang Normal University, Huanggang 438000, Hubei, China;
3 Laboratory LCP-A2 MC, University of Lorraine, Metz 57070, France

Received:2019-02-13 Revised:2019-03-11 Online:2019-07-01 Published:2019-03-25

摘要/Abstract

摘要： 采用原子嵌入势对Mg-Cu合金块体进行了分子动力学模拟。研究了不同含量的Cu元素对Mg-Cu合金的热物性和微观结构的影响。基于能量-温度曲线与比热容-温度曲线对熔化温度以及熔化焓进行了研究，结果表明，随着Cu含量的增加，Mg-Cu合金的熔点先减小后增加，其熔化焓先增加后减小；所有合金的密度和比热容均随Cu含量的增加而降低，热导率随Cu含量的增加而增加。表征了Mg-Cu合金在常温下的微观结构，结果表明，Mg-Cu合金中不同原子之间的相互作用更强，有利于α+Mg₂Cu共晶组织的形成，其模拟结果证实了共晶体是影响合金熔化焓以及热导率的一个主要因素。

关键词: 二元合金, 金属相变, 热物性, 分子动力学

Abstract: The Mg-Cu alloys were studied using the molecular dynamics approach with an embedded atom method (EAM). The thermal properties and microstructure of different Mg-Cu alloys were investigated. The melting temperature and enthalpy were studied based on the energy-temperature curve and the C_p-temperature curve. The results showed that, with the growth of Cu content, the melting point of Mg-Cu alloys decreased frst and then increased, and the melting enthalpy increased first and then decreased. With the increase of Cu content, the density and specific heat capacity decreased, and the thermal conductivity increased. We simulated the microstructure of Mg-Cu alloy at the room temperature. The results showed that the interaction between different atoms in Mg-Cu alloy was stronger, which was benefcial to the formation of α+Mg₂Cu eutectic structure. The simulation results also confrmed that the α+Mg₂Cu eutectic was a major factor affecting the melting enthalpy and thermal conductivity of the Mg-Cu alloy.

Key words: binary alloy, metal phase transition, thermodynamic property, molecular dynamics

中图分类号:

TK11
TK02

余嘉鹏, 程晓敏, 李元元, 李蓓, 徐虹. Mg-Cu合金热物性的分子动力学计算[J]. 储能科学与技术, 2019, 8(4): 772-777.

YU Jiapeng, CHENG Xiaomin, LI Yuanyuan, LI Bei, XU Hong. Molecular dynamics simulation of thermodynamic properties of Mg-Cu alloys[J]. Energy Storage Science and Technology, 2019, 8(4): 772-777.

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Mg-Cu合金热物性的分子动力学计算

Molecular dynamics simulation of thermodynamic properties of Mg-Cu alloys

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