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HomeMaterials Science ForumMaterials Science Forum Vols. 675-677First Principle Study on Ti4AlN3 Properties under...

First Principle Study on Ti₄AlN₃ Properties under Pressure Effect

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Abstract:

The structural, elastic and thermodynamic properties of the ternary layered nitrides Ti4AlN3 under the pressure effect have been calculated by using the full-potential linearized augmented plane-wave method within the generalized gradient approximation (GGA). The calculated properties such as cell parameters and bulk modulus, can found in good agreement with the experimental and other theoretical data. Using the quasi-harmonic Debye model in which the phonon vibration effects are considered, the thermodynamic properties such as thermal expansion coefficient, Debye temperature and specific heats in the whole pressure range from 0 to 50GPa and temperature range from 0 to 1600 K has been obtained.

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Advanced Material Science and Technology

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Periodical:

Materials Science Forum (Volumes 675-677)

Pages:

147-150

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.675-677.147

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Online since:

February 2011

Authors:

Yang Chen, Mao You Chu, Li Jun Wang

Keywords:

First-Principle, Thermodynamic Property, Ti₄AlN₃

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© 2011 Trans Tech Publications Ltd. All Rights Reserved

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