کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7960986 1513927 2014 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Comments on “Atomistic modeling of an Fe system with a small concentration of C”
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
Comments on “Atomistic modeling of an Fe system with a small concentration of C”
چکیده انگلیسی
The iron-carbon EAM potential that we have developed [Comput. Mater. Sci. 40 (2007) 119] was found to predict a saddle point slightly off the tetrahedral position. This problem was fixed by adding a Gaussian function to the Fe-C pairwise function, which does not change neither the position corresponding to the local energy minimum, i.e. the octahedral site, nor the energy of the saddle point. The potential energy landscape around the saddle point is now more realistic, without changing the dynamics properties of the former potential.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 82, 1 February 2014, Pages 118-121
نویسندگان
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