کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1593737 1515645 2010 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Elastic and electronic properties of low compressible 4d transition metal diborides: First principles calculations
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
Elastic and electronic properties of low compressible 4d transition metal diborides: First principles calculations
چکیده انگلیسی

First principles calculations are used to investigate the structural, elastic, and electronic properties of 4d transition metal diborides MB2 (M=Zr, Nb, Mo, Tc, Ru, Rh). It is found that both TcB2 and MoB2 are ultrahard materials. Among 4d transition metal diborides, hexagonal ReB2-type TcB2 has the highest C33 value of 947 GPa, which indicates the high incompressibility along the cc axis. The hexagonal ReB2-type and orthorhombic RuB2-type structures are the ground-state phase for TcB2 and MoB2, respectively. Both the highly directional covalency and the zigzag topology of interconnected bonds are the origin of the lower compressibility.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 150, Issues 43–44, November 2010, Pages 2093–2096
نویسندگان
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