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

Content Provider	Royal Society of Chemistry (RSC)
Author	Liu, Sheng Peng, Qing De, Suvranu Chen, Xiao-Jia
Copyright Year	2013
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.
Starting Page	7083
Ending Page	7092
Page Count	10
File Format	HTM / HTML PDF
ISSN	20462069
Volume Number	3
Issue Number	19
Journal	RSC Advances
DOI	10.1039/c3ra40841h
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Young's modulus Optoelectronics Poisson Speed of sound Density functional theory Nitride Poisson distribution Surface acoustic wave
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering

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