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Theoretical calculation of the melting curve of Cu-Zr binary alloys

TitleTheoretical calculation of the melting curve of Cu-Zr binary alloys
Publication TypeJournal Article
Year of Publication2014
AuthorsGunawardana, K, Wilson, SR, Mendelev, MI, Song, XY
JournalPhysical Review E
Date Published11
Type of ArticleArticle
ISBN Number1539-3755
Accession NumberWOS:000345595600010
Keywordsfree-energy model, fundamental measure-theory, hard-sphere fluid, liquid, metallic glasses, perturbation-theory, repulsive forces, simulation, stability, system

are in good agreement with results from molecular-dynamics (MD) simulations. Using the same perturbation approach, the liquid phase free energies are calculated as a function of composition and temperature, from which the melting curve of the entire composition range of this system can be obtained. Phase diagrams are determined in this way for two leading embedded atom method potentials, and the results are compared with experimental data. Theoretical melting temperatures are compared both with experimental values and with values obtained directly from MD simulations at several compositions.

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Structures and Dynamics