کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1563160 999605 2009 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First principles investigation on the structural, mechanical and electronic properties of OsC2
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
First principles investigation on the structural, mechanical and electronic properties of OsC2
چکیده انگلیسی

The structural, mechanical and electronic properties of OsC2 were investigated by use of the density functional theory. Seven structures were considered, i.e., orthorhombic Cmca (No. 12, OsSi2), Pmmn (No. 59, OsB2) and Pnnm (No. 58, OsN2); tetragonal P42/mnm (No. 136, OsO2) and I4/mmm (No. 139, CaC2); cubic Fm–3m (No. 225, CaF2) and Pa-3 (No. 205, PtN2). The results indicate that Cmca in OsSi2 type structure is energetically the most stable phase among the considered structures. It is also stable mechanically. OsC2 in Pmmn phase has the largest bulk modulus 319 GPa and shear modulus 194 GPa. The elastic anisotropy is discussed.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 46, Issue 4, October 2009, Pages 1098–1101
نویسندگان
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