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引用本文格式: Luo Yan,Liu Ke,Lei Jing-Qiao,Chen Hong-Jie,Zhou Xiao-Lin. First-principles calculations of the structural, elastic, and thermodynamic properties of M2C(M=V、Nb、Ta) [J]. J. At. Mol. Phys., 2019, 36: 1010 (in Chinese) [罗燕,刘科,雷金桥,陈鸿杰,周晓林. 第一性原理计算M2C(M=V、Nb、Ta)的结构性质、弹性性质和热力学性质 [J]. 原子与分子物理学报, 2019, 36: 1010]
 
第一性原理计算M2C(M=V、Nb、Ta)的结构性质、弹性性质和热力学性质
First-principles calculations of the structural, elastic, and thermodynamic properties of M2C(M=V、Nb、Ta)
摘要点击 43  全文点击 16  投稿时间:2019-03-21  修订日期:2019-06-09
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DOI编号   
中文关键词   M2C  电子结构  弹性性质  热力学性质  第一性原理  
英文关键词   M2C  Electronic structure  Elastic properties  Thermodynamic Properties  First principles
基金项目   国家博士后科学基金
作者单位E-mail
罗燕 四川师范大学 物理与电子工程学院 641607495@qq.com 
刘科 四川师范大学 物理与电子工程学院 2396849153@qq.com 
雷金桥 四川师范大学物理与电子工程学院 1963342412@qq.com 
陈鸿杰 四川师范大学物理与电子工程学院 298806702@qq.com 
周晓林 四川师范大学物理与电子工程学院 3369443094@qq.com 
中文摘要
    通过密度泛函理论的第一原理计算,研究了 M2C (M=V, Nb, Ta)(空间群:pbcn, No: 60)在高压下的电子结构、弹性和热力学性质。该理论是建立在平面波的基础上,该平面波将在 CASTEP 代码中实现。首先,本文计算的晶格常数与已有的实验结果和理论数据吻合较好。其次,计算了过渡金属碳化物的分波态态密度和总态密度,结果表明这三种过渡金属碳化物均为金属,金属丰度由高到低的顺序为:V2C > Nb2C > Ta2C。第三,研究了高压下的弹性常数 C ij 、集料弹性模量(B、G、E)和泊松比。其中计算得到 Ta2C 的体积模量最高(257 GPa)。根据弹性稳定性判据,预测这三种化合物在 100 GPa 以内均具有力学稳定性。计算的 B/G 比值表明,这三种化合物在 100 GPa 范围内具有延展性。最后,利用准谐德拜模型研究了这三种化合物的热力学性质
英文摘要
    An investigation on electronic structure, elastic and thermodynamic properties of M 2 C (M=V, Nb, Ta) (spacegroup: pbcn, No: 60 ) under high pressure has been conducted using first principles calculations based on density functional theory. This theory is on the basis of the plane wave that is set to be implemented in the CASTEP code. Firstly, the lattice constants calculated in this article are in good agreement with the available experimental results and the previous theoretical data. Secondly, we calculated the partial and total densities of state whose results show that these three transition-metal carbides are metallic and the order of metallicity from high to low is: V2C > Nb2C > Ta2C. Thirdly, elastic constants C ij , the aggregate elastic moduli (B, G, E) and the Poisson’s ratio have been investigated under high pressure. The calculated bulk modulus of Ta2C (257 GPa) is the highest among them. On the ground of the elastic stability criteria, it is predicted that these three compounds are mechanically stable within 100 GPa. The calculated B/G ratios indicate that these three compounds possess ductile nature within 100 GPa. Finally, using the quasi-harmonic Debye model, we also investigated the thermodynamic properties of these three compounds.

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