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HomeMaterials Science ForumMaterials Science Forum Vol. 817First-Principles Study of Structural and Thermal...

First-Principles Study of Structural and Thermal of α-Ni₄N

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Abstract:

This paper reports a study on the structure and elastic properties of cubic α-Ni₄N by performing first principles calculations within Generalized gradient approximation (GGA). The calculated lattice constant and elastic constants are in good agreement with the available experimental or theoretical value. The thermal properties including the bulk modulus, thermal expansion, Grüneisen parameter and Debye temperature have also been calculated within the quasi-harmonic Debye method.

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Basic Research of Materials

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Periodical:

Materials Science Forum (Volume 817)

Pages:

719-724

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.817.719

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Online since:

April 2015

Authors:

Hai Jun Hou*, Hua Jun Zhu, Xiao Liang, Lin Hua Xie

Keywords:

Structural, Thermodynamic Properties, α-Ni₄N

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© 2015 Trans Tech Publications Ltd. All Rights Reserved

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