کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1561305 1513942 2013 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First order structural phase transition in strontium chalcogenides at high pressure
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
First order structural phase transition in strontium chalcogenides at high pressure
چکیده انگلیسی

Two body potential model, which consists of long-range Coulombic interactions, van der Waals (vdW) interaction, and short-range overlap repulsive interaction effective up to second neighbour ions, has been used to explorer the structural and elastic properties of SrX (X = O, S, Se and Te). The van der Waals coefficients, different hardness and range parameters for both the phases have been incorporated to achieve most accurate results. It is found that there is a good agreement between calculated results and available experimental results on phase transition pressure and volume collapse.


► B1 (NaCl structure) to B2 (CsCl structure) phase transition properties of strontium chalcogenides.
► Phase transition pressure, cohesive energy and equilibrium separation are calculated.
► The hardness parameter (ρ) and second-order elastic constants (SOECs) have been computed.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 67, February 2013, Pages 384–389
نویسندگان
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