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Mechanical properties of the hexagonal boron nitride monolayer: Ab initio study
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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.
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Cites
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Cited by
Atomically Thin Boron Nitride: Unique Properties and Applications
Li, L. H., & Chen, Y. (2016) · Advanced Functional Materials · doi:10.1002/adfm.201504606 · Cited by 499
Metadata
- Authors
- Peng, Q., Ji, W., & De, S.
- Venue
- Computational Materials Science
- Publisher
- Elsevier BV
- Published
- 2012-04
- Volume
- 56
- Pages
- 11-17
- ISSN
- 0927-0256 (ISSN-L)
- OpenAlex
- W159517764
- Cited by
- 444
- References
- 29
- FWCI
- 10.43
- Type
- journal article
- Language
- en
- Open access
- green
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