Structural and electronic properties of low-index surfaces of NbAl3 intermetallic with first-principles calculations

被引：31
|
作者：
Jiao, Zhen [1 ,2 ]
Liu, Qi-Jun [1 ,2 ]
Liu, Fu-Sheng [1 ,2 ]
Tan, Bin [3 ]
机构：
[1] Southwest Jiaotong Univ, Key Lab Adv Technol Mat, Minist Educ China, Sch Phys Sci & Technol, Chengdu 610031, Peoples R China
[2] Southwest Jiaotong Univ, Sichuan Prov Key Lab Univ High Pressure Sci & Tec, Bond & Band Engn Grp, Chengdu 610031, Sichuan, Peoples R China
[3] Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Peoples R China
来源：
APPLIED SURFACE SCIENCE | 2017年 / 419卷
基金：
中国国家自然科学基金;
关键词：
NbAl3; First-principles calculations; Atomic relaxation; Surface energy; NB-AL; THIN-FILMS; FRACTURE-TOUGHNESS; NIOBIUM ALUMINIDES; DO22; STRUCTURE; SYSTEM; ALLOYS; AL3NB; MICROSTRUCTURE; STABILITY;
D O I：
10.1016/j.apsusc.2017.05.090
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The structural, electronic and surface properties of low-index surfaces of tetragonal NbAl3 have been studied with first-principles plane-wave ultrasoft pseudo-potential method based on density functional theory. The atomic relaxations, surface energies and work functions are reported. The calculated atomic relaxations and surface energies suggest that the (111) surface is the most stable stoichiometric surface. Furthermore, the Al-terminated (110) surface is thermodynamically stable than other surfaces in both Al-rich and Nb-rich conditions. (C) 2017 Elsevier B.V. All rights reserved.
引用
收藏
页码：811 / 816
页数：6
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