MNSMS  Vol.2 No.4 , October 2012
A First Principles Investigation of the Mechanical Properties of g-TlN
We investigate the structure and mechanical properties of proposed graphene-like hexagonal thallium nitride monolayer (g-TlN) using first-principles calculations based on density-functional theory. Compared to graphene-like hexagonal boron nitride monolayer (g-BN), g-TlN is much softer, with 12% in-plane stiffness, 25%, 22%, and 20% ultimate strengths in armchair, zigzag, and biaxial strains respectively. However, g-TlN has a larger Poisson’s ratio, 0.69, about 3.1 times that of g-BN. It was found that the g-TlN also sustains much smaller strains before rupture. We obtained the second, third, fourth, and fifth order elastic constants for a rigorous continuum description of the elastic response of g-TlN. 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.

Cite this paper
Q. Peng, C. Liang, W. Ji and S. De, "A First Principles Investigation of the Mechanical Properties of g-TlN," Modeling and Numerical Simulation of Material Science, Vol. 2 No. 4, 2012, pp. 76-84. doi: 10.4236/mnsms.2012.24009.
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