کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1563004 999602 2010 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First principles calculations of elastic properties under pressure in SiC
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
First principles calculations of elastic properties under pressure in SiC
چکیده انگلیسی

First principles density functional theory is employed to study the elastic constants and sound velocities in wurtzite-SiC under pressure. The focus is on the behavior of the elastic constants (Cij  ) and sound velocities (Cij/ρ) as a function of pressure. The pressure dependences of the transverse acoustic modes in sound velocities which correspond to the wurtzite to rocksalt phase transformation is analyzed. We found that the phase transformation from wurtzite to rocksalt structure relates to an orthorhombic strain with two components: (1) a traceless compression along the [0 0 0 1] axis which corresponds to the sound velocity C44/ρ and (2) a traceless compression along [011¯0] direction which corresponds to the sound velocity C66/ρ.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 49, Issue 1, Supplement, July 2010, Pages S43–S46
نویسندگان
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