کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1816252 1525260 2007 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Phase transition and elastic constants of CaO from first-principle calculations
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Phase transition and elastic constants of CaO from first-principle calculations
چکیده انگلیسی

The structural B1–B2 phase transition of CaO and the elastic properties of the B1 phase of CaO are investigated by ab initio plane-wave pseudopotential density functional theory method. The dependences of the elastic constants cij, the aggregate elastic modulus Bs and G, the elastic anisotropic parameter A, and the Debye temperature ΘD on pressure are successfully discussed. From the usual condition of equal enthalpies, we find that the structural B1–B2 phase transition of CaO occurs at 62.8 GPa, consistent with the experimental value 61 GPa. From our elastic constants of CaO under pressure, we find that the B1–B2 structural transformation occurs at about 178 GPa by the elastic instability, which is far higher than the transition pressure 62.8 GPa.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 392, Issues 1–2, 15 April 2007, Pages 229–232
نویسندگان
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