Melting of aluminum with ideal or defect lattice: Molecular dynamics simulations with accounting of electronic heat conductivity

31st International Conference on Equations of State for Matter

Krasnikov, V.S.^1 ; Mayer, A.E.^1

Chelyabinsk State University, Bratiev Kashirinykh Street 129, Chelyabinsk

454001, Russia^1

关键词: Atomistic simulations;    Constant rate of heating;    Defect lattices;    Electronic subsystems;    Interphase boundaries;    Molecular dynamics simulations;    Non equilibrium;    Thermal equilibriums;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/774/1/012016/pdf
DOI  :  10.1088/1742-6596/774/1/012016

来源: IOP

【 摘 要 】

In this work, the atomistic simulations of rapid melting of aluminum are performed. We use the two-temperature approach separately describing the ionic and electronic subsystems of crystal. Both ideal and defect states of initial lattice are considered. The dependence of melting temperature on pressure is investigated in the simulations of thermal equilibrium establishment in the systems with plate interphase boundaries. Non-equilibrium melting of aluminum is studied in simulations with the constant rate of heat energy supply. The maximal temperatures of overheated material before complete melting are obtained in dependence of energy supply rate. Presence of initial defects of lattice substantially decreases the overheating of material. Electronic heat conductivity significantly accelerates the thermal equilibrium establishment in systems with interphase boundaries and decreases the drop of temperature after beginning of melting in the systems with constant rate of heating.