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

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