کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1560843 1513928 2014 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Pressure effect on the structural, elastic and electronic properties of Nb2AC (A = S and In) phases; ab initio study
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
Pressure effect on the structural, elastic and electronic properties of Nb2AC (A = S and In) phases; ab initio study
چکیده انگلیسی
The structural parameters, elastic and electronic properties of Nb2AC (A = S and In) phases were investigated under pressure using first-principles plane-wave pseudopotential density functional theory within the generalized gradient approximation. We find that the effect of pressure on the crystal structure reflects in a compression of the unit cell-volume, mainly along the c-axis. On the other hand, the elastic constants, elastic modulus and the Debye temperature θD increase monotonically as the pressure increases. The relationship between brittleness and ductility shows that Nb2AC are brittle at 0 GPa and only the Nb2SC phase tended to be ductile under pressure from 4 GPa to 10 GPa. Finally, we find that the density of states at the Fermi level decrease in the Nb2InC phase and increase in Nb2SC phase under pressure.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 81, January 2014, Pages 184-190
نویسندگان
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