期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 56, 期 -, 页码 11-17出版社
ELSEVIER
DOI: 10.1016/j.commatsci.2011.12.029
关键词
Hexagonal boron nitride monolayer; Density functional theory; Fifth-order elastic constants; Non-linear elastic properties
资金
- Defense Threat Reduction Agency (DTRA) [BRBAA08-C-2-0130]
- U.S. Nuclear Regulatory Commission Faculty [NRC-38-08-950]
- U.S. Department of Energy (DOE) [DE-NE0000325]
Using density functional theory (DFT) calculations we found that hexagonal boron nitride monolayer (h-BN) shows a non-linear elastic deformation up to an ultimate strength followed by a strain softening to the failure. To develop a continuum based model for such non-linear behavior, we proposed a method to study high order elastic constants of the 2D hexagonal structures. The continuum description of the elastic properties of monolayer h-BN is obtained using this method through ab initio density functional theory. This rigorous continuum description of the elastic response is formulated by expanding the elastic strain energy density in a Taylor series in strain truncated after the fifth-order term. we obtained a total of fourteen non-zero independent elastic constants for up to tenth-order tensor. (C) 2011 Elsevier B. V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据