First-principles study of the structure of Mg/Nb multilayers

被引：21

作者：

Kumar, Anil ^{[1
]}

Beyerlein, Irene J. ^{[2
]}

Wang, Jian ^{[1
]}

机构：

[1] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA

[2] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA

来源：

APPLIED PHYSICS LETTERS | 2014年 / 105卷 / 07期

关键词：

SEVERE PLASTIC-DEFORMATION; AUGMENTED-WAVE METHOD; MECHANICAL-PROPERTIES; METALLIC MULTILAYERS; ELASTIC CONSTANTS; MAGNESIUM ALLOYS; INTERFACES; STRENGTH; COMPOSITES; NB;

D O I：

10.1063/1.4893700

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The magnesium (Mg) phase characterized within Mg/Nb multilayers can adopt either a body-centered cubic (bcc-Mg) or hexagonal close packed (hcp-Mg) structure, depending on the Mg layer thickness. Using first-principles density functional theory, we find that bcc-Mg has a similar weight density of hcp-Mg, lower Young's modulus, and higher shear modulus than hcp-Mg, and the same conventional slip systems as the bcc structure. A simple theoretical model is developed to predict the structural stability of both the bcc-Mg/Nb and hcp-Mg/Nb multilayers. It shows that the bcc-Mg/Nb multilayer is energetically favorable when the bcc-Mg layer is less than 4.2 nm. (C) 2014 AIP Publishing LLC.

引用

页数：5

共 50 条

[1] First-principles study on the local magnetism of Fe/Nb multilayers
Sun, Q
Wang, Q
Yu, JZ
Li, ZQ
Ohno, K
Kawazoe, Y
PHYSICS LETTERS A, 1998, 239 (06) : 406 - 410
[2] First-principles study on the local magnetism of Fe/Nb multilayers
Sun, Q.
Wang, Q.
Yu, J.Z.
Li, Z.Q.
Ohno, K.
Kawazoe, Y.
Physics Letters, Section A: General, Atomic and Solid State Physics, 1998, 239 (06): : 406 - 410
[3] First-principles study of NbC/Nb interface stability and electronic structure
Zhao, Nana
Ma, Xiaoyu
Wang, Jiamin
Zhong, Lisheng
Deng, Haining
MATERIALS CHEMISTRY AND PHYSICS, 2024, 328
[4] Effect of Nb on electronic structure of NiTi intermetallic compound: A first-principles study
Wu Hong-Li
Zhao Xin-Qing
Gong Sheng-Kai
ACTA PHYSICA SINICA, 2010, 59 (01) : 515 - 520
[5] First-principles study of spin density wave in chromium multilayers
Hirai, K
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2001, 226 (PART II) : 1697 - 1699
[6] First-principles study on elastic anomalies in Ag/Al multilayers
Kinoshita, Yusuke
Umeno, Yoshitaka
Kitamura, Takayuki
MECHANICAL BEHAVIOR OF MATERIALS X, PTS 1AND 2, 2007, 345-346 : 959 - +
[7] First-principles study on electronic structure of GaS/Mg(OH) 2 heterostructure
Liu Jun-Ling
Bai Yu-Jie
Xu Ning
Zhang Qin-Fang
ACTA PHYSICA SINICA, 2024, 73 (13)
[8] First-principles study on the incipient oxidization of Nb(110)
Wang, Qing-Gao
Shang, Jia-Xiang
JOURNAL OF PHYSICS-CONDENSED MATTER, 2012, 24 (22)
[9] ω structure in steel: A first-principles study
Ikeda, Yuji
Tanaka, Isao
JOURNAL OF ALLOYS AND COMPOUNDS, 2016, 684 : 624 - 627
[10] First-principles study of electronic structure of Nb-doped LiFePO4
Zhang, D. (zdy_89@126.com), 2013, Science Press (42):

← 1 2 3 4 5 →