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HomeMaterials Science ForumMaterials Science Forum Vol. 817Elastic Properties and Electronic Structures of...

Elastic Properties and Electronic Structures of L1₂-TiAl₃ and L1₂-Ti(Al,Pt)₃: A Density Functional Theory Investigation

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Abstract:

First-principles calculations have been carried out to investigate the elastic properties and electronic structures of L1₂-TiAl₃ and L1₂-Ti (Al, Pt)₃. The optimized structural parameters were largely consistent with the experimental values. The electronic density of states (DOS) and the differences of charge density distribution were given. The independent single-crystal elastic constants and polycrystalline elastic parameters such as bulk modulus B, Young’s modulus E, shear modulus G, Poisson’s ratio ν and anisotropy value A have been calculated by Voigt-Reuss-Hill averaging scheme. The results indicate that the L1₂-Ti (Al, Pt)₃ exhibits larger anisotropy and more ductile than L1₂-TiAl₃.

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Basic Research of Materials

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Periodical:

Materials Science Forum (Volume 817)

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816-825

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https://doi.org/10.4028/www.scientific.net/MSF.817.816

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April 2015

Authors:

Bo Huang, Yong Hua Duan*, Sun Yong, Ming Jun Peng

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Elastic Properties, Electronic Structure, First-Principles, L1₂-Ti(Al, Pt)₃

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© 2015 Trans Tech Publications Ltd. All Rights Reserved

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