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Structural instabilities and mechanical properties of U$_2$Mo from first principles calculations | | Ben-Qiong Liu
; Xiao-Xi Duan
; Guang-Ai Sun
; Jin-Wen Yang
; Tao Gao
; | | Date: |
3 Nov 2014 | | 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 U$_2$Mo with $C11_b$ structure. In
contrast to previous theoretical studies, we show that this $I4/mmm$ structure
is indeed a mechanically and dynamically unstable phase, which is confirmed by
the negative elastic constant $C_{66}$ as well as the imaginary phonon modes
observed along the $Sigma_1$-N-P line. The calculations of ideal strengths for
U$_2$Mo are performed along [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 tension of 18-28 GPa, which
indicates that the ductile U$_2$Mo alloy will fail by shear rather than by
tension. | | Source: | arXiv, 1411.0493 | | Services: | Forum | Review | PDF | Favorites | |
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