Evaluation of metastable region boundaries for liquid and solid states in MD simulations

18th APS-SCCM; 24th AIRAPT

Ionov, G.V.^1 ; Dremov, V.V.^1 ; Karavaev, A.V.^1 ; Protsenko, S.P.^2 ; Baidakov, V.G.^2 ; Tipeev, A.O.^2

Zababakhin All-Russia Research Institute of Technical Physics, Russian Federal Nuclear Center, Snezhinsk, Russia^1

Institute of Thermal Physics, Russian Academy of Sciences, Ural Branch, Amundsen Street 106, Ekaterinburg, Russia^2

关键词: Continuous temperature;    Interatomic potential;    Nucleation frequencies;    Pressure and temperature;    Self-diffusion coefficients;    Specific nucleation;    Superheated crystals;    Temperature dependence;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/500/17/172004/pdf
DOI  :  10.1088/1742-6596/500/17/172004

来源: IOP

【 摘 要 】

An automatic method based on MD simulations was developed for detecting and tracing the boundaries of metastable states of superheated crystal and supercooled liquid. The main criterion of the detection of early nucleation of new phase is the self-diffusion coefficient temperature dependence. The scanning for nucleation events is performed at continuous temperature change. The set of independent nucleation events at a given pressure allows evaluation of temperature dependence of specific nucleation frequency. The collection of a large number of these calculations allows accurate approximation of pressure and temperature dependence of the specific nucleation frequency in both directions between phases. This dependence allows estimating the behavior of the free energy in the region between superheating and supercooling curves. In addition, dependence of nucleation frequency on pressure and temperature provides an opportunity to integrate the probability of nucleation under dynamic loading and subsequent release and thus to determine the likelihood of the crystallization and melting. The technique was applied to tin. MD simulation was carried out with the help of the EAM interatomic potential, well reproducing the properties of BCC phase.