کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7957868 | 1513866 | 2018 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A tight-binding molecular dynamics study of the noble metals Cu, Ag and Au
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We have used the Naval Research Lab (NRL) tight-binding (TB) method to study the electronic and mechanical properties of the noble metals. In order to perform molecular dynamics simulations, we used new TB parameters that work well at smaller interatomic distances. The TB parameters were fitted to the fcc, bcc and sc periodic structures and were demonstrated to be transferable and robust for calculating additional dynamical properties which they had not been fitted to. We calculated the phonon frequencies and density of states at finite temperature and we also performed simulations to determine the temperature dependence of the coefficient of thermal expansion and the mean squared displacement. The energy for vacancy formation as well as energy for fcc-based, bcc-based clusters and icosahedral clusters of different sizes were also calculated. The results compared very well with experimental observations and independent (non-fitted) first-principles density functional calculations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 146, 15 April 2018, Pages 278-286
Journal: Computational Materials Science - Volume 146, 15 April 2018, Pages 278-286
نویسندگان
S. Silayi, D.A. Papaconstantopoulos, M.J. Mehl,