کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1614958 1516342 2013 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A first-principles study of the structural, elastic, electronic and phonon properties of LiMgP and LiMgAs in the α, β and γ phases
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
A first-principles study of the structural, elastic, electronic and phonon properties of LiMgP and LiMgAs in the α, β and γ phases
چکیده انگلیسی

We have studied the structural, elastic, electronic and phonon properties of LiMgP and LiMgAs in the α, β and γ phases by employing the plane wave pseudopotential method based on density functional theory, within the local density approximation. Lattice parameters, bulk modulus and its pressure derivative, and second order elastic constants were found in good agreement with the literature data. We found that the γ phase of these compounds are in metallic nature as opposed to α and β phases. A linear-response approach to density functional theory was used to derive the phonon dispersion and the phonon density of states. The calculated zone-center optical phonon modes for these materials were compared with available experimental and theoretical results. Atomic displacement patterns for LiMgP in α phase at Γ and X symmetry points were presented.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 551, 25 February 2013, Pages 108–117
نویسندگان
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