Analysis of interface kinetics: solutions of the Gibbs-Thomson-type equation and of the kinetic rate theory

International Conference "Structural and Phase Transformations in Materials: Theory, Computer Modelling and Experiment"

材料科学;计算机科学

Salhoumi, A.^1,2 ; Galenko, P.K.^3,4

University of Hassan II Casablanca, Faculty of Sciences Ben m'Sik, Department of Physics, Laboratory of Condensed Matter Physics (LPMC), BP 7955, Casablanca, Morocco^1

University of Hassan II Casablanca, Faculté des Sciences Juridiques, Economiques et Sociales Ain Sebaa, Département, Statistiques et Mathématiques Appliquées À l'Economie et À la Gestion, Laboratoire de la Modélisation Appliquée À l'Economie et À la Gestion, BP 2634, Casablanca, Morocco^2

Friedrich-Schiller-Universität Jena, Physikalisch-Astronomische Fakultät, Jena

D-07743, Germany^3

Ural Federal University, Laboratory of Multi-Scale Mathematical Modeling, Ekaterinburg

620002, Russia^4

关键词: Crystal growth velocity;    Interface kinetics;    Interface propagation;    Kinetic coefficient;    Molecular dynamics simulations;    Qualitative analysis;    Quantitative prediction;    Solid-liquid interfaces;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/192/1/012014/pdf
DOI  :  10.1088/1757-899X/192/1/012014

来源: IOP

【 摘 要 】

Rapidly moving solid-liquid interface is treated analytically and numerically. Derivation and qualitative analysis of interface propagation kinetics is presented. Quantitative predictions of solutions, which follow from the Kinetic Rate Theory and the solution of Gibbs-Thomson-type equation, are compared with Molecular Dynamics simulation data (MD-data) on crystallization and melting of fcc-lattice of nickel. It is shown in the approximation of a linear behavior of the interface velocity versus undercooling that the Gibbs-Thomson-type equation and kinetic rate theory describe MD-data well enough, in the range of small growth velocity and within the range of relatively small undercooling, with a relative error for the obtained values of kinetic coefficient of the order 1.1%. Within the small-and long range of undercooling, in nonlinear behavior of the interface velocity versus undercooling, the kinetic rate theory disagrees sharply with MD-data, qualitatively and quantitatively, unlike to the Gibbs-Thomson-type equation which is in a good agreement with MD-data within the whole range of undercooling and crystal growth velocity.