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Issue 6, 2015
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Structural instabilities and mechanical properties of U2Mo from first principles calculations

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Abstract

We perform detailed first principles calculations of the structural parameters at zero pressure and high pressure, the elastic properties, phonon dispersion relation, and ideal strengths of U2Mo with the C11b structure. In contrast to previous theoretical studies, we show that the I4/mmm structure is indeed a mechanically and dynamically unstable phase, which is confirmed by the negative elastic constant C66 as well as the imaginary phonon modes observed along the Σ1–N–P line. The calculations of ideal strengths for U2Mo are performed along the [100], [001], and [110] directions for tension and on (001)[010] and (010)[100] slip systems for shear load. The ideal shear strength is about 8.1 GPa, much smaller than a tension of 18–28 GPa, which indicates that the ductile U2Mo alloy will fail by shear rather than by tension.

Graphical abstract: Structural instabilities and mechanical properties of U2Mo from first principles calculations

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Article information


Submitted
25 Nov 2014
Accepted
17 Dec 2014
First published
19 Dec 2014

Phys. Chem. Chem. Phys., 2015,17, 4089-4095
Article type
Paper
Author version available

Structural instabilities and mechanical properties of U2Mo from first principles calculations

B. Liu, X. Duan, G. Sun, J. Yang and T. Gao, Phys. Chem. Chem. Phys., 2015, 17, 4089
DOI: 10.1039/C4CP05483K

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