کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1526768 1511849 2008 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
B3–B1 phase transition and pressure dependence of elastic properties of ZnS
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
B3–B1 phase transition and pressure dependence of elastic properties of ZnS
چکیده انگلیسی

We have performed the ab initio calculations based on density functional theory to investigate the B3–B1 phase transition and mechanical properties of ZnS. The elastic stiffness coefficients, C11, C12, C44, bulk modulus, Kleinman parameter, Shear modulus, Reuss modulus, Voigt modulus and anisotropy factor are calculated for two polymorphs of ZnS: zincblende (B3) and rocksalt (B1). Our results for the structural parameters and elastic constants at equilibrium phase are in good agreement with the available theoretical and experimental values. Using the enthalpy–pressure data, we have observed the B3 to B1 structural phase transition at 18.5 GPa pressure. In addition to the elastic coefficients under normal conditions, we investigate the pressure dependence of mechanical properties of both phases: up to 65 GPa for B1-phase and 20 GPa for B3-phase.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Chemistry and Physics - Volume 111, Issues 2–3, 15 October 2008, Pages 559–564
نویسندگان
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