Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 11-17 |
| Number of pages | 7 |
| Journal | Computational Materials Science |
| Volume | 56 |
| DOIs | |
| State | Published - Apr 2012 |
| Externally published | Yes |
Bibliographical note
Funding Information:The authors would like to acknowledge the generous financial support from the Defense Threat Reduction Agency (DTRA) Grant # BRBAA08-C-2-0130 , U.S. Nuclear Regulatory Commission Faculty Development Program Grant # NRC-38-08-950 and U.S. Department of Energy (DOE) Nuclear Energy University Program (NEUP) Grant # DE-NE0000325.
Keywords
- Density functional theory
- Fifth-order elastic constants
- Hexagonal boron nitride monolayer
- Non-linear elastic properties
ASJC Scopus subject areas
- General Computer Science
- General Chemistry
- General Materials Science
- Mechanics of Materials
- General Physics and Astronomy
- Computational Mathematics