A first-principles study of hypothetical Ti4AlB3 and V4AlB3 phases

被引：3
|
作者：
Feng, ShiQuan [1 ]
Yang, Yang [1 ]
Chen, Peng [1 ]
Tang, CuiMing [2 ]
Cheng, XinLu [3 ]
机构：
[1] Zhengzhou Univ Light Ind, High Pressure Res Ctr Sci & Technol, Zhengzhou 450002, Henan, Peoples R China
[2] Sichuan Univ Sci & Engn, Dept Phys & Elect Engn, Zigong 643000, Peoples R China
[3] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Sichuan, Peoples R China
来源：
SOLID STATE COMMUNICATIONS | 2018年 / 281卷
关键词：
First-principles study; Bond stiffness; Thermal property; M(n+1)AX(n); DENSITY-FUNCTIONAL THEORY; ELASTIC PROPERTIES; M(N+1)AX(N) PHASES; CRYSTAL-STRUCTURE;
D O I：
10.1016/j.ssc.2018.06.009
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
In this paper, we employed the pseudopotential plane-waves method to investigate the structural, elastic properties, bond stiffness and thermal properties for hypothetical layered ternary ceramic Ti4AlB3 and V4AlB3 phases. By calculating the formation energy and elastic constants, the stability of these two hypothetical structures was discussed from the energetic and mechanical point of view. The B/G ratio and Poisson ratio were calculated to discuss the bond composition of Ti4AlB3 and V4AlB3 compounds. In addition, we calculated the bond stiffness for different bonds in Ti4AlB3 and V4AlB3 The ratio of the weakest bond stiffness to the strongest bond stiffness was presented to explore their mechanical properties. What's more, by calculating longitudinal, transverse sound, mean sound velocities, and the Debye temperatures, we discussed the thermal conductivity of hypothetical Ti4AlB3 and V4AlB3 phases.
引用
收藏
页码：17 / 21
页数：5
相关论文
共 50 条
  • [1] First-principles calculations on Ti2AlB2, Ti3AlB4 and Ti4AlB6, three potential new members of the orthorhombic MAB phase
    Tang, Chen
    Dong, Lei
    Feng, Shihui
    Han, Bowen
    Liu, Mengying
    Liu, Zhaowei
    Tang, Yufei
    Zhao, Kang
    JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 2024, 33 : 7645 - 7655
  • [2] Study on the Infrared and Raman spectra of Ti3AlB2, Zr3AlB2, Hf3AlB2, and Ta3AlB2 by first-principles calculations
    Wang, Shengzhao
    Chen, Lanli
    Hao, Haoshan
    Qiao, Chong
    Song, Jinfan
    Cui, Chaojun
    Liu, Bin
    SCIENTIFIC REPORTS, 2024, 14 (01):
  • [3] Electronic, optical and thermal properties of Cr3AlB4 by first-principles calculations
    Li, Xiao-Hong
    Cui, Hong-Ling
    Zhang, Rui-Zhou
    VACUUM, 2017, 145 : 234 - 240
  • [4] Formation mechanisms of Cr2AlB2, Cr3AlB4, and Fe2AlB2 MAB phases
    Hanner, Luke A.
    Kota, Sankalp
    Barsoum, Michel W.
    MATERIALS RESEARCH LETTERS, 2021, 9 (08): : 323 - 328
  • [5] Cohesion in AlB2-type diborides:: A first-principles study
    Oguchi, T
    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2002, 71 (06) : 1495 - 1500
  • [6] Electrical conductive and damage-tolerant nanolaminated MAB phases Cr2AlB2, Cr3AlB4 and Cr4AlB6
    Zhou, Yanchun
    Xiang, Huimin
    Dai, Fu-Zhi
    Feng, Zhihai
    MATERIALS RESEARCH LETTERS, 2017, 5 (06): : 440 - 448
  • [7] Amorphous AlB2, AlBC, and AlBN alloys: A first-principles study
    Ivashchenko, V. I.
    Turchi, P. E. A.
    Shevchenko, R., V
    Gorb, Leonid
    Leszczynski, Jerzy
    JOURNAL OF NON-CRYSTALLINE SOLIDS, 2022, 577
  • [8] Polymorphism of newly discovered Ti4GaC3: A first-principles study
    He, Xiaodong
    Bai, Yuelei
    Zhu, Chuncheng
    Barsoum, M. W.
    ACTA MATERIALIA, 2011, 59 (14) : 5523 - 5533
  • [9] A first-principles study of the properties of two novel Si3P4 phases
    Yang, Ruike
    Chai, Bao
    Wei, Qun
    Zhang, Dongyun
    INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2018, 32 (22):
  • [10] Ternary Borides Cr2AlB2, Cr3AlB4, and Cr4AlB6: The First Members of the Series (CrB2)nCrAl with n=1, 2, 3 and a Unifying Concept for Ternary Borides as MAB-Phases
    Ade, Martin
    Hillebrecht, Harald
    INORGANIC CHEMISTRY, 2015, 54 (13) : 6122 - 6135
12345