Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 68, Issue -, Pages 320-324Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2012.10.019
Keywords
Mechanical properties; High order elastic constants; Density functional theory; 2D materials; Honeycomb structure; g-ZnO
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Funding
- Defense Threat Reduction Agency (DTRA) [BRBAA08-C-2-0130]
- U.S. Nuclear Regulatory Commission Faculty Development Program [NRC-38-08-950]
- U.S. Department of Energy (DOE) Nuclear Energy University Program (NEUP) [DE-NE0000325]
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We investigate the mechanical properties, including high order elastic constants, of the graphene-like hexagonal zinc oxide monolayer (g-ZnO) using first-principles calculations based on density-functional theory. Compared to the graphene-like hexagonal boron nitride monolayer (g-BN), g-ZnO is much softer, with 17% in-plane stiffness and 36%, 33%, and 33% ultimate strengths in armchair, zigzag, and biaxial strains respectively. However, g-ZnO has a larger Poisson's ratio, 0.667, about three times that of g-BN. It was found that the g-ZnO also sustains much smaller strains before the rupture. We obtained the second, third, fourth, and fifth order elastic constants for a rigorous continuum description of the elastic response of g-ZnO. The second order elastic constants, including in-plane stiffness, are predicted to monotonically increase with pressure while the Poisson's ratio monotonically decreases with increasing pressure. (C) 2012 Elsevier B. V. All rights reserved.
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