کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1815637 | 1025668 | 2009 | 6 صفحه PDF | دانلود رایگان |
We have investigated structural and elastic properties of PtN2 under high pressures using norm-conserving pseudopotentials within the local density approximation (LDA) in the frame of density-functional theory. Calculated results of PtN2 are in agreement with experimental and available theoretical values. The a/a0, V/V0, ductility/brittleness, elastic constants Cij, shear modulus C′, bulk modulus B, shear modulus G, Young's modulus E, 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 thermodynamic properties of PtN2. The thermal expansion versus temperature and pressure, thermodynamic parameters X (X=Debye temperature or specific heat) with varying pressure P, and heat capacity of PtN2 at various pressures and temperatures are estimated.
Journal: Physica B: Condensed Matter - Volume 404, Issue 1, 15 January 2009, Pages 41–46