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Issue 19, 2013
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Mechanical stabilities and properties of graphene-like aluminum nitride predicted from first-principles calculations

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Abstract

A graphene-like hexagonal aluminum nitride monolayer (g-AlN) is a promising nanoscale optoelectronic material. We investigate its mechanical stability and properties using first-principles plane-wave calculations based on density-functional theory, and find that it is mechanically stable under various strain directions and loads. g-AlN can sustain larger uniaxial and smaller biaxial strains than g-BN before it ruptures. The third, fourth, and fifth-order elastic constants are essential for accurately modeling the mechanical properties under strains larger than 0.02, 0.06, and 0.12 respectively. The second-order elastic constants, including in-plane stiffness, are predicted to monotonically increase with pressure while the Poisson ratio monotonically decreases with increasing pressure. g-AlN’s tunable sound velocities have promising applications in nano waveguides and surface acoustic wave sensors.

Graphical abstract: Mechanical stabilities and properties of graphene-like aluminum nitride predicted from first-principles calculations

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Publication details

The article was received on 12 Jan 2013, accepted on 26 Feb 2013 and first published on 27 Feb 2013


Article type: Paper
DOI: 10.1039/C3RA40841H
Citation: RSC Adv., 2013,3, 7083-7092
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    Mechanical stabilities and properties of graphene-like aluminum nitride predicted from first-principles calculations

    Q. Peng, X. Chen, S. Liu and S. De, RSC Adv., 2013, 3, 7083
    DOI: 10.1039/C3RA40841H

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