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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vol. 456Thermodynamic Properties of Nb4AlC3

Thermodynamic Properties of Nb₄AlC₃

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Abstract:

We use ab initio plane-wave pseudopotential density functional theory method within local density approximation (LDA) to investigate the thermodynamic properties of Nb4AlC3 under high pressure (0-100 GPa) and high temperature (0-3000 K). Through the quasi-harmonic Debye model, we investigate the thermodynamic properties of Nb4AlC3.The variation of the relative volume, bulk modulus, entropy parameter S, the thermal expansion coefficient α , the heat capacity and the Gruneisen parameter γ with pressure P and temperature T, and many other thermodynamic parameters of Nb4AlC3 are obtained systematically. The bulk modulus of Nb4AlC3 is 250 GPa under zero temperature and zero pressure.

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Research in Mechanical Engineering and Material Science

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Periodical:

Applied Mechanics and Materials (Volume 456)

Pages:

442-446

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.456.442

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Online since:

October 2013

Authors:

Ai Ling Ding, Wen Bin Yu, Chun Mei Li, Zhi Qian Chen*

Keywords:

Density Functional Theory (DFT), Nb₄AlC₃, Thermodynamic Properties

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© 2014 Trans Tech Publications Ltd. All Rights Reserved

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