کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1600198 1515868 2013 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles phonon calculations on the lattice dynamics and thermodynamics of rare-earth intermetallics TbCu and TbZn
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
First-principles phonon calculations on the lattice dynamics and thermodynamics of rare-earth intermetallics TbCu and TbZn
چکیده انگلیسی


• The lattice dynamics of TbZn and TbCu are calculated from DFPT.
• Thermodynamics of TbZn and TbCu are obtained from QHA.
• The thermoelasticity of TbZn and TbCu is calculated from quasistatic approach.
• The anisotropy of TbZn and TbCu is discussed.
• The thermal expansion coefficient of TbZn is larger than that of TbCu.

The structural, lattice dynamical, and thermodynamical properties of rare-earth intermetallics TbZn and TbCu with CsCl-type structure have been investigated by performing the first principles calculations, in which the density-functional theory (DFT) and density-functional perturbation theory (DFPT) have been employed within the plane-wave basis projector augmented wave (PAW) method. The quasiharmonic approximation (QHA) has been used to estimate the free energies. The phonon frequencies, thermal expansion coefficients, heat capacities, and the elastic moduli at finite temperature are presented. The calculated results for the benchmark metal Cu are in better agreement with the experimental data in comparison with the previous DFT results. Both the elastic moduli and the phonon-dispersion curves demonstrate that the anisotropy of TbZn is larger than that of TbCu. The thermal expansion coefficient of TbZn as a function of temperature is larger than that of TbCu.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Intermetallics - Volume 43, December 2013, Pages 65–70
نویسندگان
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