کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1591486 1515580 2015 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Surface energy and relaxation in boron carbide (101̄1) from first principles
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
Surface energy and relaxation in boron carbide (101̄1) from first principles
چکیده انگلیسی


• DFT-computed surface energy agrees with experimental average fracture surface energy.
• Relatively large surface relaxation is a significant component of work of separation.
• Surfaces that leaves icosahedra intact are found to be energetically unfavorable.

The surface energy of the boron carbide polytype B11Cp(CBC) for planar separations along {101̄1} was determined to be 3.21 J/m2 via first-principles density-functional computations. Surface atomic relaxations are relatively large, thereby lowering the surface energy significantly. The icosahedra are not intact on the surface, i.e., severed polyhedra are the lowest energy surface configuration. Good agreement was found with an experimental average fracture surface energy.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 219, October 2015, Pages 43–47
نویسندگان
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