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

页码：17 / 21

页数：5

共 50 条

[21] First-principles study of electronic structure, mechanical and optical properties of V4AlC3
Li, Chenliang
Wang, Biao
Li, Yuanshi
Wang, Rui
JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2009, 42 (06)
[22] First-principles study on the mechanical properties of vanadium carbides VC and V4C3
Liu, Hailiang
Zhu, Jingchuan
Liu, Yong
Lai, Zhonghong
MATERIALS LETTERS, 2008, 62 (17-18) : 3084 - 3086
[23] Prediction of novel hard phases of Si3N4: First-principles calculations
Cui, Lin
Hu, Meng
Wang, Qianqian
Xu, Bo
Yu, Dongli
Liu, Zhongyuan
He, Julong
JOURNAL OF SOLID STATE CHEMISTRY, 2015, 228 : 20 - 26
[24] The impact of Ti and temperature on the stability of Nb5Si3 phases: a first-principles study
Papadimitriou, Ioannis
Utton, Claire
Tsakiropoulos, Panos
SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS, 2017, 18 (01) : 467 - 479
[25] First-principles study of ω-phase formation in the Ti3Al2V system
Sanati, M.
West, D.
Albers, R. C.
JOURNAL OF PHYSICS-CONDENSED MATTER, 2007, 19 (38)
[26] Study on optical and dielectric properties of CaCu3Ti4O12 by first-principles calculation
Li, Guo-Ling
Yin, Zhen
Zhang, Ming-Sheng
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 2008, 150 (03): : 163 - 167
[27] First-principles study on intrinsic point defects properties in CaCu3Ti4O12
Geng, Kejia
Cheng, Pengfei
Luo, Hao
Kong, Cuncun
Qing, Xinrui
Su, Yaoheng
Lu, Dingze
COMPUTATIONAL MATERIALS SCIENCE, 2025, 246
[28] First-principles study of the Ti/Al3Ti interfacial properties
Han, Fangzhou
Yuan, Meini
Wei, Zeyuan
Yao, Yuhang
Yao, Leibin
Xin, Le
Shen, Xingquan
APPLIED SURFACE SCIENCE, 2021, 544
[29] First-principles study of SrTiO3 in cubic and tetragonal phases
LaSota, C
Wang, CZ
Yu, RC
Krakauer, H
FIRST-PRINCIPLES CALCULATIONS FOR FERROELECTRICS, 1998, (436): : 139 - 145
[30] First-Principles Study of Carbon Vacancy in Ta4AlC3
Du, Y. L.
Sun, Z. M.
Hashimoto, H.
Tian, W. B.
MATERIALS TRANSACTIONS, 2008, 49 (09) : 1934 - 1936

← 1 2 3 4 5 →