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Publication

KIAM Preprint № 31, Moscow, 2012
Authors: Mazhukin V. I., Shapranov A.V.
Molecular-dynamic modeling of processes of heating and melting of metals. Part I. Model and computational algorithm
Abstract:
Molecular-dynamic modeling of physical properties of pure metallic Aluminum is considered. The aim of investigation is the behavior during melting-crystallization phase transformations i.e. during solid-liquid transition. Part I contains mathematical description of the considered problem and development of computational algorithm. Part II contains the results of the computational experiment with the obtained temperature dependencies of several thermo-physical properties of metal. The possibility of formation of highly overheated metastable states of solid phase during rapid heating of Al is confirmed.
Keywords:
molecular dynamics, the interaction potential, thermostat, barostat, the order parameter, temperature, pressure, phase transitions, melting, crystallization
Publication language: russian, pages: 27
Research direction:
Mathematical modelling in actual problems of science and technics
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