[1]毕可东,陈云飞,王玉娟,等.金刚石导热系数的各向同性分子动力学模拟[J].东南大学学报(自然科学版),2010,40(4):746-749.[doi:10.3969/j.issn.1001-0505.2010.04.016]
　Bi Kedong,Chen Yunfei,Wang Yujuan,et al.Homogeneous molecular dynamics simulation of thermal conductivity of diamond[J].Journal of Southeast University (Natural Science Edition),2010,40(4):746-749.[doi:10.3969/j.issn.1001-0505.2010.04.016]
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金刚石导热系数的各向同性分子动力学模拟()
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《东南大学学报(自然科学版)》[ISSN:1001-0505/CN:32-1178/N]

卷:
40
期数:
2010年第4期
页码:
746-749
栏目:
能源与动力工程
出版日期:
2010-07-20

文章信息/Info

Title:
Homogeneous molecular dynamics simulation of thermal conductivity of diamond
作者:
毕可东;  陈云飞;  王玉娟;  陈敏华
东南大学江苏省微纳生物医疗器械设计与制造重点实验室,南京 211189; 东南大学机械工程学院, 南京 211189
Author(s):
Bi Kedong;  Chen Yunfei;  Wang Yujuan;  Chen Minhua
Jiangsu Key Laboratory for Design and Manufacture of Micro-Nano Biomedical Instruments, Southeast University, Nanjing 211189, China
School of Mechanical Engineering, Southeast University, Nanjing 211189, China
关键词:
导热系数;  金刚石;  分子动力学;  各向同性
Keywords:
thermal conductivity;  diamond;  molecular dynamics;  homogeneous
分类号:
TK124
DOI:
10.3969/j.issn.1001-0505.2010.04.016
摘要:
针对描述金刚石原子间作用力的Tersoff作用势,建立了对应的各向同性非平衡态分子动力学外加力场模型,并采用这种模型模拟了金刚石的导热系数.模拟结果显示:在施加外加扰动力场后,沿力场方向的热流迅速增大并收敛; 外加力场越大,相应力场作用下的导热系数的模拟结果越小,金刚石导热系数与外加力场大小呈二次衰减指数关系.与平衡态分子动力学模拟相比,各向同性非平衡分子动力学方法可节省计算机模拟时间约80%; 而且对于三维结构,2种方法的模拟结果较为一致,但2种模拟结果均小于实验值,这主要是由描述原子间作用力的Tersoff作用势的非谐性所致.
Abstract:
The external force field model for Tersoff potential in the homogeneous non-equilibrium molecular dynamics(HNEMD)simulation of diamond is set up, and the thermal conductivity of diamond is simulated by using this model. It is demonstrated that the heat flux along the direction of external force field increases rapidly and converges when the system is exposed to an external force field. The corresponding thermal conductivity of diamond decreases in a double-exponential decay fashion with the increase of external force field. Compared with equilibrium molecular dynamics(EMD)method, HNEMD simulation can save 80% of the computer CPU time, and for three dimensional structure, the results of both methods agree reasonably well with each other. The simulated thermal conductivity of diamond is lower than that from experimental measurement, which is mainly due to the anharmonicity of Tersoff potential charactering interatomic force.

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备注/Memo

备注/Memo:
作者简介: 毕可东(1979—),男,博士,讲师,kedongbi@seu.edu.cn.
基金项目: 国家自然科学基金资助项目(50875047, 50776017, 50676019).
引文格式: 毕可东,陈云飞,王玉娟,等.金刚石导热系数的各向同性分子动力学模拟[J].东南大学学报:自然科学版,2010,40(4):746-749. [doi:10.3969/j.issn.1001-0505.2010.04.016]
更新日期/Last Update: 2010-07-20