کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7960817 | 1513925 | 2014 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles investigation of the structural, electronic and elastic properties of MgxAl4âxSr (x = 0, 0.5, 1) phases
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
First-principles calculations have been carried out to investigate the structural, electronic and elastic properties of MgxAl4âxSr phases. The calculated lattice parameter c and the cell volume Vcell increase with the increase of Mg content. The calculated formation enthalpies and cohesive energies show that between the two different lattice sites of Al (4d) and Al (4e) in Al4Sr unit cell, the more preferable site of substitution of Mg in Al4Sr lattice is Al (4d) lattice site. And the alloying ability and structural stability of MgxAl4âxSr phases gradually decrease with increasing x. The densities of states (DOS) are obtained to reveal the underlying mechanism of structural stability. The metallicity of the phases is estimated. The bulk modulus, shear modulus, Young's modulus and elastic anisotropy are estimated from the calculated elastic constants. The mechanical properties of these phases are further analyzed and discussed. Gibbs free energy, entropy, Debye temperature and heat capacity are also calculated and discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 84, March 2014, Pages 374-380
Journal: Computational Materials Science - Volume 84, March 2014, Pages 374-380
نویسندگان
Xiaomin Yang, Hua Hou, Yuhong Zhao, Ling Yang, Peide Han,