کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1447268 988640 2011 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles-based mesoscale modeling of the solute-induced stabilization of 〈1 0 0〉 tilt grain boundaries in an Al–Pb alloy
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
First-principles-based mesoscale modeling of the solute-induced stabilization of 〈1 0 0〉 tilt grain boundaries in an Al–Pb alloy
چکیده انگلیسی

A first-principles disclination structural units (DSUM) model was used to calculate the energies of 12 〈0 0 1〉 symmetric tilt grain boundaries in Al for a pure system and a system in which Pb atoms substitute for Al at one-half of the lattices sites along the interfacial plane. The grain boundaries are modeled as disclination dipole walls with energies given as a weighted sum of individual disclination energies determined from special low-sigma structures, elastic terms and disclination core energies. Predictions of the DSUM using the bulk Al shear modulus and Poisson’s ratio in the elastic and core energy terms are found to be comparable to energies for fully atomistic simulations calculated using a modified embedded-atom method (MEAM) potential. No relation between grain boundary energies in pure Al and the degree of stabilization due to Pb doping was found. The DSUM parameterized to density functional theory calculations predicts a ∼50% reduction in the energy anisotropy with respect to angle due to doping compared to the pure system, while MEAM calculations yield no appreciable reduction in the energy anisotropy.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Acta Materialia - Volume 59, Issue 18, October 2011, Pages 7022–7028
نویسندگان
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