通过第一性原理计算洞察NbRuB的力学、热力学和超导特性。

Insight into the mechanical, thermodynamics and superconductor properties of NbRuB via first-principles calculation.

作者信息

Tian Wenyan, Chen Haichuan

机构信息

College of Electronics and Information Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, China.

College of Electrical Engineering and Information Technology, Xihua University, Chengdu 610039, PR China.

出版信息

Sci Rep. 2016 Jan 12;6:19055. doi: 10.1038/srep19055.

DOI:10.1038/srep19055

PMID:26754861

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4709565/

Abstract

Using the first-principles calculations, the electronic structure, chemical bonding, mechanical, thermodynamics and superconductor properties of NbRuB are investigated. The optimized lattice parameters were in good agreement with the experimental data. The analysis of the density of states and chemical bonding implies that the metallic behavior of NbRuB originates from the Ru and Nb, and the bonding behaviors are a mixture of covalent-ionic bonds. The bulk modulus, shear modulus, Young's modulus, Poisson's ratio and hardness of NbRuB were calculated. The results reveal that the NbRuB is ductility and the Vickers hardness is 15.06 GPa. Moreover, the 3D dependences of reciprocals of Young's modulus is also calculated and discussed, showing strong anisotropic character for NbRuB. Finally, the Debye temperature and superconducting transition temperature are obtained.

摘要

采用第一性原理计算方法，对NbRuB的电子结构、化学键、力学、热力学和超导性能进行了研究。优化后的晶格参数与实验数据吻合良好。态密度和化学键分析表明，NbRuB的金属行为源于Ru和Nb，其键合行为是共价键和离子键的混合。计算了NbRuB的体模量、剪切模量、杨氏模量、泊松比和硬度。结果表明，NbRuB具有延展性，维氏硬度为15.06 GPa。此外，还计算并讨论了杨氏模量倒数的三维依赖性，表明NbRuB具有很强的各向异性。最后，得到了德拜温度和超导转变温度。