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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 802First-Principles Investigation on Elastic...

First-Principles Investigation on Elastic Constants of TiN under High Pressure

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Abstract:

Elastic constants of NaCl-type TiN under pressure were investigated by first-principles calculations within both local density approximation (LDA) and Perdew-Burke-Ernzerhof generalized-gradient approximation (PBE-GGA). At ambient pressure, the calculated lattice parameter, bulk modulus, and elastic constants of NaCl-type TiN are in well agreement with other available values. Under pressure, all elastic constants, C₁₁, C₁₂, and C₄₄, are found to increase with pressure. C₁₁, which is related to the longitudinal distortion, increases rapidly with pressure while C₁₂ and C₄₄ which are related to the transverse and shear distortion, respectively, are much less sensitive to pressure.

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Advances in Material Science and Technology

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Periodical:

Advanced Materials Research (Volume 802)

Pages:

109-113

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.802.109

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Online since:

September 2013

Authors:

Kittiya Prasert, Pitiporn Thanomngam, Kanoknan Sarasamak

Keywords:

Elastic Constants, First-Principle, High-Pressure, TiN

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© 2013 Trans Tech Publications Ltd. All Rights Reserved

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