Open AccessApplicability of molecular dynamics method to the prediction of the melting point of refractory metals and compounds
Author(s) -
С. А. Рогачев
Publication year - 2019
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/558/1/012038
Subject(s) - melting point , molecular dynamics , refractory metals , thermodynamics , materials science , refractory (planetary science) , atom (system on chip) , work (physics) , computational chemistry , chemistry , metallurgy , physics , computer science , composite material , embedded system
Various methods for measuring the melting point using embedded atom model (EAM) and from first principles modeling are considered. The features of each of them are shown. The results of the work of these methods are compared with the experimental values on the example of systems consisting of pure metals such as Fe, Pd, Ti, Pt Zr, Mo, Ta, W. Good agreement of the estimated melting points with experimental values is shown.