کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1562531 999590 2010 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles calculation of microstructural processes in alloys
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
First-principles calculation of microstructural processes in alloys
چکیده انگلیسی

By combining Cluster Variation Method with FLAPW electronic structure total energy calculations and Phase Field Method, time evolution of Anti Phase Boundary associated with L10 ordering process in Fe–Pd was calculated from the first-principles. The theoretical framework of these calculations is reviewed, and it is pointed out that the introduction of the local lattice relaxation effects is indispensable to achieve higher accuracy. Preliminary calculations based on Continuous Displacement Cluster Variation Method are attempted on two-dimensional square lattice to examine the significance of the local lattice relaxation effects.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 49, Issue 4, Supplement, October 2010, Pages S181–S186
نویسندگان
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