کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1563485 999611 2008 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
DFT evaluation of thermomechanical properties of scheelite type MLiF4 (M = La, Ce, Pr, Nd, Pm, Sm, Gd, Tb, Dy, Ho, Er, Tm, Lu)
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
DFT evaluation of thermomechanical properties of scheelite type MLiF4 (M = La, Ce, Pr, Nd, Pm, Sm, Gd, Tb, Dy, Ho, Er, Tm, Lu)
چکیده انگلیسی

Rare earth fluoroscheelites lattice parameters have been investigated using the Vienna Ab initio Simulation Package within the generalized gradient approximation. Elastic constants were evaluated by stress–strain method as implemented in MedeA interface for all the compounds. In all the calculations the f-electrons were kept frozen in the core. The calculated bulk moduli are in good agreement with the three available experimental data. Consequently we can think in a reliable prediction of the 10 others values. From energies of formation and mechanical stability criteria all the structures are supposed to be stable even though cationic repulsion is important in compounds from La to Sm.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 42, Issue 1, March 2008, Pages 156–160
نویسندگان
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