کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1600526 1515889 2012 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles study of B2-like intermetallics LaMg and YMg
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
First-principles study of B2-like intermetallics LaMg and YMg
چکیده انگلیسی

The first-principles total energy calculations using generalized gradient approximation (GGA) and the plane wave pseudopotential method were employed to investigate the structural, elastic, electronic, and phonon properties of LaMg and YMg in the B2 (CsCl) phase. The elastic constants were derived from the stress–strain relation. Lattice parameters, bulk modulus and its pressure derivative, and second order elastic constants were found to be in excellent agreement with the previous experimental and theoretical data. We also carried out the electronic band structure and the density of states (DOS) calculations for LaMg and YMg. Moreover, a linear-response approach to the density functional theory was used to derive the phonon frequencies and the phonon density of states. The temperature variation of specific heats in the range of 0–400 K were obtained using the quasi-harmonic model.

Figure optionsDownload as PowerPoint slideHighlights
► We calculated the electronic band structure and the density of states (DOS) of the intermetallics LaMg and YMg.
► We used the linear-response approach to retrieve the phonon frequencies and the phonon density of states.
► We obtained the specific heats of LaMg and YMg using the quasi-harmonic model in the temperature range of 0–400 K.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Intermetallics - Volume 22, March 2012, Pages 218–225
نویسندگان
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