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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vol. 577Structural Phase Transition and Electronic...

Structural Phase Transition and Electronic Properties of MgCe under High Pressure from First-Principles Calculations

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Abstract:

The structural stability of MgCe under high pressures has been investigated by using the first-principles plane-wave pseudopotential density functional theory within the local density approximation (LDA). The obtained results predict that MgCe in the Ba structure is predicted to be the most stable structure corresponding to the ground state, because of lowest total energy. MgCe undergoes a pressure-induced phase transition from the Ba structure to B32 structure at 36 GPa. And no further transition is found up to 120 GPa. In addition, the electronic structures of four structures of MgCe are also calculated and discussed.

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Periodical:

Applied Mechanics and Materials (Volume 577)

Pages:

102-107

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.577.102

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Online since:

July 2014

Authors:

Qiu Xiang Liu*, De Ping Lu, Rui Jun Zhang, Lei Lu, Shi Fang Xie

Keywords:

First-Principles Calculations, High Pressure, MgCe, Structural Stability

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© 2014 Trans Tech Publications Ltd. All Rights Reserved

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