کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1810823 1025573 2012 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio study of lattice dynamics and thermal equation of state of Ni
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Ab initio study of lattice dynamics and thermal equation of state of Ni
چکیده انگلیسی

Lattice dynamics and thermal equation of state of fcc nickel have been studied in the framework of density functional perturbation theory. The influence of the GGA+U on the structure is considered. The calculated phonon dispersion curve accords excellently with the experimental data. Within the quasi-harmonic approximation, the thermal equation of state, thermal expansion coefficient, thermal pressure, bulk moduli and Debye temperature are well reproduced. The thermal properties confirm the available experimental data and are extended to a wider pressure and temperature range.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 407, Issue 3, 1 February 2012, Pages 330–334
نویسندگان
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