Applicability of molecular dynamics method to the prediction of the melting point of refractory metals and compounds

International Conference on Synthesis and Consolidation of Powder Materials

Rogachev, S.A.^1

Merzhanov Institute of Structural Macrokinetics and Material Science, Russian Academy of Sciences, Chernogolovka, Moscow

142432, Russia^1

关键词: Embedded atom models;    Experimental values;    First principles models;    Molecular dynamics methods;    Pure metals;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/558/1/012038/pdf
DOI  :  10.1088/1757-899X/558/1/012038

来源: IOP

【 摘 要 】

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.