کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1810215 1525236 2013 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural, elastic, and electronic properties of new 211 MAX phase Nb2GeC from first-principles calculations
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Structural, elastic, and electronic properties of new 211 MAX phase Nb2GeC from first-principles calculations
چکیده انگلیسی

Very recently (2012, Phys. Rev Lett., 109, 035502) a new hexagonal (s.g. P63/mmc, ♯194) ternary phase Nb2GeC, which belongs to so-called 211-like MAX phases, was discovered. In order to get a systematic insight into the structural, elastic, and electronic properties of Nb2GeC, we used two complementary DFT-based first-principles approaches (as implemented in the VASP and Wien2k packages) to calculate the optimized structural parameters, band structure, densities of state, Fermi surface, and a set of elastic parameters: elastic constants (Cij), bulk modulus (B), compressibility (β), shear modulus (G), Young’s modulus (Y), and elastic anisotropy indexes, which were discussed in comparison with available data. Besides, the inter-atomic bonding picture for Nb2GeC was discussed using electron density maps and Bader’s charge analysis.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 410, 1 February 2013, Pages 42–48
نویسندگان
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