کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
846919 909214 2015 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Synthesis, crystal structure and physical properties of the thulium filled skutterudite TmFe4P12 under the effect of the pressure: LDA and LSDA calculation
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مهندسی (عمومی)
پیش نمایش صفحه اول مقاله
Synthesis, crystal structure and physical properties of the thulium filled skutterudite TmFe4P12 under the effect of the pressure: LDA and LSDA calculation
چکیده انگلیسی

Ab-initio study of structural, electronic, elastic and thermodynamic, properties of the filled skutterudite TmFe4P12 has been reported using the FP-LMTO method with the local density approximation (LDA) and the local spin-density approximation (LSDA). The computed equilibrium lattice constants are an excellent agreement with the experimental data. The electronic band structure and densities of states profiles show that the studied compound is conductors. The elastic constants, the bulk modulus B, anisotropy factor A, shear modulus G, young's modulus E, Poisson's ratio ν and the ratio B/G for TmFe4P12 compound with pressure in the ranges 0–50 GPa are obtained. The sound velocities and Debye temperature are also predicted from elastic constants. Finally, the variations of the primitive cell volume, expansion coefficient α, bulk modulus B, heat capacity (Cp and Cv), Debye temperature θD, Helmholtz free energy A, Gibbs free energy G, entropy S, and internal energy U with pressure and temperature in the ranges of 0–50 GPa and 0–3000 K are obtained successfully.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Optik - International Journal for Light and Electron Optics - Volume 126, Issue 21, November 2015, Pages 3253–3259
نویسندگان
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