کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1525990 1511846 2009 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural and elastic properties of ZrC under high pressure
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
Structural and elastic properties of ZrC under high pressure
چکیده انگلیسی

We have investigated the structural and elastic properties of ZrC under high pressures using the norm-conserving pseudopotentials within the local density approximation in the frame of density-functional theory. The calculated pressure dependence of the normalized volume is in excellent agreement with the experimental results. The (a − a0)/a0, (V − V0)/V0, the ductile/brittle, the elastic constants Cij (GPa), shear modulus C′, bulk modulus B, shear modulus G (GPa), Young's modulus E (Gpa), Poisson's ratio σ and anisotropy factor A as a function of applied pressure are presented. Through the quasi-harmonic Debye model, we also study the thermodynamic properties of ZrC. The thermal expansion versus temperature and pressure, the thermodynamic parameters X (X: Debye temperature or specific heat) with pressure P, and the heat capacity of ZrC at various pressures and temperatures are estimated.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Chemistry and Physics - Volume 115, Issues 2–3, 15 June 2009, Pages 789–794
نویسندگان
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