کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1515331 1511511 2016 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Vibrational properties of vacancy in Au using modified embedded atom method potentials
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
Vibrational properties of vacancy in Au using modified embedded atom method potentials
چکیده انگلیسی


• Lattice dynamics of Au using modified embedded atom method potential.
• Green's function calculation of local density of states of neighbours of vacancy in Au.
• The mean-square displacements of neighbours of vacancy in Au using local spectra.
• Formation entropy of vacancy in Au using local spectra of atoms around vacancy.

Much improved result for lattice dynamics of Au is obtained with the use of modified embedded atom method (MEAM) potentials compared to the earlier embedded atom method (EAM) potentials. The MEAM potentials along with experimental phonons are utilised to calculate local spectra of neighbours of vacancy using Green's function method. The local spectrum of first neighbour of vacancy shows general loss of modes at lower frequencies with a resonance like sharp peak near the top end of the spectrum. The spectrum of second neighbour shows small changes from the host spectra except a pronounced dip in the middle. In accordance with the obtained features of local spectra of neighbours the calculated mean-square displacements are lower for both first and second neighbours as compared to that of host atoms. The calculated formation entropy is in reasonable agreement with other calculations and available experimental values.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 94, July 2016, Pages 41–46
نویسندگان
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