کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1515584 1511523 2015 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Phonon spectra and temperature variation of bulk properties of Cu, Ag, Au and Pt using Sutton–Chen and modified Sutton–Chen potentials
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
Phonon spectra and temperature variation of bulk properties of Cu, Ag, Au and Pt using Sutton–Chen and modified Sutton–Chen potentials
چکیده انگلیسی


• We study temperature-dependence of thermodynamic properties of fcc metals.
• We compare results for Sutton–Chen (SC) and Quantum Sutton–Chen potentials.
• We propose modification of SC potential to improve agreement with experiments.

Three potentials of the Finnis–Sinclair type are studied with regard to their suitability for predicting bulk thermal and elastic properties of fcc metals Cu, Ag, Au and Pt over a wide temperature range. We start with a particular parametrization of the Finnis–Sinclair model known as the Sutton–Chen potential and a later version of the same, known as the quantum Sutton–Chen potential. The quasiharmonic lattice dynamics method is used to study the temperature variation of the thermodynamic properties. Both models are found to yield poor results for thermal expansion, which can be traced to rapid softening of transverse phonon frequencies with increasing lattice parameter. The form of the Sutton–Chen potential is modified here to seek improvement in the agreement between quasiharmonic calculations and experimental data. It is found that the modified potential better predicts bulk properties in nearly all cases studied. Significant improvement is seen over the Sutton–Chen potential, while lesser but still substantial improvement is observed over the Quantum-Sutton Chen potential.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 82, July 2015, Pages 67–75
نویسندگان
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