کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9796079 1514941 2005 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Vacancy formation energy near an edge dislocation: A hybrid quantum-classical study
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
Vacancy formation energy near an edge dislocation: A hybrid quantum-classical study
چکیده انگلیسی
In this work, the formation energy of a single vacancy in aluminum at different distances from an edge dislocation core is studied using a new, hybrid ab initio-classical potential methodology. Such an approach allows us to conduct large-scale atomistic simulations with a simple classical potential (embedded atom method (EAM), for instance) while simultaneously using the more accurate ab initio approach (first principles quantum mechanics) for critical embedded regions. The coupling is made through shared shells of atoms where the two atomistic modeling approaches are relaxed in an iterative, self-consistent manner. The small, critical region is relaxed using all electron density functional theory (DFT) and the much larger cell in which this is embedded is relaxed using a minimization algorithm with EAM potentials.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Science and Engineering: A - Volumes 400–401, 25 July 2005, Pages 72-75
نویسندگان
, , , ,