Open AccessРазмерная зависимость температуры плавления наночастиц кремния: молекулярно-динамическое и термодинамическое моделирование
Author(s) -
И.В. Талызин,
М.В. Самсонов,
В.М. Самсонов,
М.Ю. Пушкарь,
В.В. Дронников
Publication year - 2019
Publication title -
fizika i tehnika poluprovodnikov
Language(s) - English
Resource type - Journals
eISSN - 1726-7315
pISSN - 0015-3222
DOI - 10.21883/ftp.2019.07.47875.8927
Subject(s) - extrapolation , thermodynamics , molecular dynamics , melting temperature , materials science , radius , melting point , particle (ecology) , interatomic potential , physics , chemistry , computational chemistry , mathematics , computer science , mathematical analysis , computer security , oceanography , composite material , geology
Size dependence of the melting temperature of Si nanoparticles has been investigated combining molecular dynamics and thermodynamic simulation based on Thomson’s formula. The results of the atomistic simulation obtained by using the Stillinger-Weber potential agree with the results of other authors and with the thermodynamic simulation results predicting that the melting temperature T_m of Si nanoparticles diminishes under increasing their reciprocal radius R^(-1) following to the linear law. The available experimental data predict much lower values of T_m, including underestimated values of the limiting value T_m^((∞)) found by means of the linear extrapolation of experimental dots to R^(-1)→0 (i.e. to the particle radius R→∞), and the underestimation of T_m^((∞)) ranges from 200 to 300 K in comparison with the melting point 1688 K of the bulk crystalline Si. Taking into account the results obtained and their comparison with available results of other authors, a conclusion is made that molecular dynamics results, obtained by using the Stillinger-Weber potential, should be more adequate than the available experimental data on the melting temperature of Si nanoparticles.