首 页  |  期刊简介  |  投稿须知  |  专家审稿  |  编者登陆  |  公告信息  |  联系我们  |  English
引用本文格式: Zhou Meng,Jing Su-Hua,Wang Bin-Bin. Equation of State and Mechanical Properties of AlMgB14 under High Temperature and Pressure: A First-principles Study [J]. J. At. Mol. Phys., 2021, 38(3): 034003 (in Chinese) [周梦,景素华,王彬彬. 新型超硬材料AlMgB14高温高压物态方程和力学性质的第一性原理计算 [J]. 原子与分子物理学报, 2021, 38(3): 034003]
 
新型超硬材料AlMgB14高温高压物态方程和力学性质的第一性原理计算
Equation of State and Mechanical Properties of AlMgB14 under High Temperature and Pressure: A First-principles Study
摘要点击 105  全文点击 17  投稿时间:2020-11-05  修订日期:2020-11-30
查看全文  查看/发表评论  下载PDF阅读器
DOI编号   
中文关键词   超硬材料;AlMgB14;第一性原理  高压性质
英文关键词   Super-hard materials  AlMgB14  first principles  high pressure
基金项目   
作者单位E-mail
周梦 武警警官学院 592152896@qq.com 
景素华 武警警官学院  
王彬彬 西华师范大学  
中文摘要
    新型三元超硬复合材料AlMgB14由于具有硬度高、密度低、热稳定性好、导电性能好且制作成本低等一系列优良特性,而成为超硬材料领域的研究热点。本文基于密度泛函理论的第一性原理算法,运用计算机模拟技术,模拟实际实验中难以达到的高温和高压条件,结合Kohn-Sham方程的自洽求解计算新型超硬材料AlMgB14在高温高压下的力学性质、物态方程。从而对比获得其物理化学性质与高压弹性常数,并讨论其背后的物理本质。本文首先对AlMgB14进行结构优化;其次,计算在不同原胞体积下所对应的晶格总能量,获得了AlMgB14的状态方程参数、热力学性质及其随温度和压力的变化关系。同时也研究了常压及加压时,AlMgB14晶体的弹性性质的特点及变化情况。研究结果不仅构建了微观结构AlMgB14与其宏观物理特性之间的桥梁,同时为其材料的工程应用和基础理论研究提供良好的帮助,而且本论文采用的理论计算方法还可以应用到其它材料的物态方程研究中。
英文摘要
    The new ternary Super-hard material AlMgB14 has become a research focus in the field of Super-hard materials due to its excellent properties of high hardness, low density, good thermal stability, good electrical conductivity and low production cost. Based on the first principles algorithm of density functional theory and the self-consistent solution of Kohn-Sham equation, the mechanical and state equation of AlMgB14 under high temperature and high pressure are calculated. The physico-chemical properties and the high pressure elastic constants were compared and discussed. At the same time, this thesis uses computer simulation technology to simulate the high temperature and high pressure conditions difficult to achieve in practical experiments. Firstly, AlMgB14 was optimized. Second, the total lattice energy of the AlMgB14 was calculated under different cell volume. The equation of state equation. The thermodynamic properties and the relationship between the temperature and the pressure were obtained. The results obtained by the simulation of AlMgB14 are in good agreement with some of the existing experimental results. The results not only build a bridge between the microstructure AlMgB14 and its macroscopic physical properties, but also provide good help for the engineering application and basic theory research of the material. Moreover, the theoretical calculation method used in this thesis can also be applied to other material states in equation research.

您是第 3694085 位访客
版权所有 @ 2006《原子与分子物理学报》编辑部
通讯地址:四川省成都市四川大学原子与分子物理研究所   邮编:成都 610065
电话:QQ: 3094757965  传真:  E-mail:jamp@scu.edu.cn
本系统由北京勤云科技发展有限公司设计