کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1863464 1037659 2011 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Density functional theory study of 3R– and 2H–CuAlO2 in tensile stress
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک و نجوم (عمومی)
پیش نمایش صفحه اول مقاله
Density functional theory study of 3R– and 2H–CuAlO2 in tensile stress
چکیده انگلیسی

We report a direct computational result of a phase transformation from the 3R phase to the 2H phase in CuAlO2 with the application of tensile stress using the first-principles density functional theory calculations. The calculations of enthalpy variation with tensile stress indicates the 3R-to-2H phase transformation is expected to occur around −26.0 GPa−26.0 GPa. As the applied tensile stress increases, the independent elastic constants of 3R– and 2H–CuAlO2 show the presences of mechanical instability at −27.5 and −27.6 GPa−27.6 GPa, which are possibly related with the ideal tensile strength.


► The 3R-to-2H phase transformation is expected to occur around −26.0 GPa−26.0 GPa.
► The presence of mechanical instability of 3R and 2H is at −27.5 and −27.6 GPa−27.6 GPa.
► Tensile stress dependence of band gaps of 3R and 2H has been shown.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics Letters A - Volume 375, Issue 14, 4 April 2011, Pages 1608–1611
نویسندگان
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