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.
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页数：5
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