Open AccessAtomistic modeling of the propagation of the melting/crystallization front for metals based on the generalization of the modified transition state theory
Author(s) -
V. I. Mazhukin,
A. V. Shapranov,
Olga Nikolaevna Koroleva,
A. V. Mazhukin
Publication year - 2021
Publication title -
preprint/preprinty ipm im. m.v. keldyša
Language(s) - English
Resource type - Journals
eISSN - 2071-2901
pISSN - 2071-2898
DOI - 10.20948/prepr-2021-90
Subject(s) - overheating (electricity) , materials science , thermodynamics , embedded atom model , kinetic energy , crystallization , atmospheric temperature range , molecular dynamics , chemistry , computational chemistry , classical mechanics , physics , quantum mechanics
Based on the modification of the well-known kinetic model with the Wilson-Frenkel diffusion constraint, a new kinetic model of the propagation velocity of the solid/liquid interface in various metal crystals (fcc - Al, Cu) and (bcc - Fe) has been developed in a wide temperature range, including the range of maximum permissible overheating/subcooling values. Molecular dynamics modeling of melting/crystallization processes of Al, Cu and Fe under deep overheating/overcooling conditions has been performed using 3 interaction potentials of the EAM family. By comparing the simulation results with the data of the modified kinetic model, the interface speed response function in the region of the maximum permissible values of overheating/overcooling in metals is constructed. The temperature dependence of the velocity of the interface is diffusion-limited and is described by the same equation for each metal in the entire temperature range.