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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 624First-Principles Study of Electronic Structure and...

First-Principles Study of Electronic Structure and Elastic Properties of Si Doping Ti₃Al_1-xSi_xC₂ Solid Solutions

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Abstract:

The electronic structure and elastic properties of Si doping Ti3Al1-xSixC2 (x=0-1) were studied by generalized gradient approximation (GGA) based on density functional theory (DFT) and virtual crystal approximation (VCA). The calculated lattice parameters and equilibrium volumes are in good agreement with the available experimental data. The density of state (DOS) shows that the DOS at the Fermi level (EF) is located at the bottom of a valley. Single-crystal elastic constants were calculated and the polycrystalline elastic modules were estimated according to Voigt, Reuss and Hill’s approximations (VRH). The results show that the bulk modules increase monotonously and the Poisson ratio v as well as BH and BG increase first and then decrease with the increasing of the doping Si. The Passion ratio v and BH/GH indicate that Ti3Al1-xSixC2 (x=0-1) are brittle compounds. Polycrystalline elastic anisotropy coefficients AB and AG were also derived and are very small.

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Chinese Ceramics Communications III

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Periodical:

Advanced Materials Research (Volume 624)

Pages:

122-126

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.624.122

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Online since:

December 2012

Authors:

Fan Jun Zeng, Qing Lin Xia

Keywords:

Elastic Property, Electronic Structure, First-Principle, Ti₃Al_1-xSi_xC₂, Virtual Crystal Approximation

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© 2013 Trans Tech Publications Ltd. All Rights Reserved

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