کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
502014 | 863676 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code](/preview/png/502014.png)
چکیده انگلیسی
An automated procedure for calculating second-order elastic constants for crystalline systems of any symmetry using the CRYSTAL program is described. Second derivatives with respect to strain are evaluated numerically from analytical gradients. The internal co-ordinates are re-optimized with each applied strain. Point group symmetry is exploited to reduce the number of needed deformations according to Laue classes. A set of test cases covering many of the crystal classes is used to document the numerical accuracy of the scheme, and to define default values of the computational parameters so as to reduce the input file to a single keyword.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 180, Issue 10, October 2009, Pages 1753–1759
Journal: Computer Physics Communications - Volume 180, Issue 10, October 2009, Pages 1753–1759
نویسندگان
W.F. Perger, J. Criswell, B. Civalleri, R. Dovesi,