Mechanical and Thermophysical Properties of Cubic Rock-Salt AlN Under High Pressure

Mechanical and Thermophysical Properties of Cubic Rock-Salt AlN Under High Pressure Density functional theory, density functional perturbation theory, and the Debye model have been used to investigate the structural, elastic, sound velocity, and thermodynamic properties of AlN with cubic rock-salt structure under high pressure, yielding the equilibrium structural parameters, equation of state, and elastic constants of this interesting material. The isotropic shear modulus, Pugh ratio, and Poisson’s ratio were also investigated carefully. In addition, the longitudinal, transverse, and average elastic wave velocities, phonon contribution to the thermal conductivity, and interesting thermodynamic properties were predicted and analyzed in detail. The results demonstrate that the behavior of the elastic wave velocities under increasing hydrostatic pressure explains the hardening of the corresponding phonons. Based on the elastic stability criteria under pressure, it is found that AlN with cubic rock-salt structure is mechanically stable, even at pressures up to 100 GPa. Analysis of the Pugh ratio and Poisson’s ratio revealed that AlN with cubic rock-salt structure behaves in brittle manner. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Electronic Materials Springer Journals

Mechanical and Thermophysical Properties of Cubic Rock-Salt AlN Under High Pressure

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Publisher
Springer Journals
Copyright
Copyright © 2018 by The Minerals, Metals & Materials Society
Subject
Materials Science; Optical and Electronic Materials; Characterization and Evaluation of Materials; Electronics and Microelectronics, Instrumentation; Solid State Physics
ISSN
0361-5235
eISSN
1543-186X
D.O.I.
10.1007/s11664-018-6169-x
Publisher site
See Article on Publisher Site

Abstract

Density functional theory, density functional perturbation theory, and the Debye model have been used to investigate the structural, elastic, sound velocity, and thermodynamic properties of AlN with cubic rock-salt structure under high pressure, yielding the equilibrium structural parameters, equation of state, and elastic constants of this interesting material. The isotropic shear modulus, Pugh ratio, and Poisson’s ratio were also investigated carefully. In addition, the longitudinal, transverse, and average elastic wave velocities, phonon contribution to the thermal conductivity, and interesting thermodynamic properties were predicted and analyzed in detail. The results demonstrate that the behavior of the elastic wave velocities under increasing hydrostatic pressure explains the hardening of the corresponding phonons. Based on the elastic stability criteria under pressure, it is found that AlN with cubic rock-salt structure is mechanically stable, even at pressures up to 100 GPa. Analysis of the Pugh ratio and Poisson’s ratio revealed that AlN with cubic rock-salt structure behaves in brittle manner.

Journal

Journal of Electronic MaterialsSpringer Journals

Published: Mar 9, 2018

References

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