تقرير
Structural instabilities and mechanical properties of U$_2$Mo from first principles calculations
| العنوان: | Structural instabilities and mechanical properties of U$_2$Mo from first principles calculations |
|---|---|
| المؤلفون: | Liu, Ben-Qiong, Duan, Xiao-Xi, Sun, Guang-Ai, Yang, Jin-Wen, Gao, Tao |
| سنة النشر: | 2014 |
| المجموعة: | Condensed Matter |
| مصطلحات موضوعية: | Condensed Matter - Materials Science |
| الوصف: | 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. Comment: 7 pages, 8 figures, 4 tables |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1039/C4CP05483K |
| URL الوصول: | http://arxiv.org/abs/1411.0493 |
| رقم الأكسشن: | edsarx.1411.0493 |
| قاعدة البيانات: | arXiv |
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