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Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium

TitleDevelopment of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium
Publication TypeJournal Article
Year of Publication2016
AuthorsMendelev, MI, Underwood, TL, Ackland, GJ
JournalJournal of Chemical Physics
Volume145
Pagination154102
Date Published10
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberWOS:000386916500004
Keywordsal, chemistry, crystalline, hcp titanium, impurities, metals, monte-carlo method, physics, self-diffusion, surfaces, system, temperatures
Abstract

good fit to either low or high temperature data, but not both. The first developed potential (Ti1) reproduces the hcp-bcc transformation and melting temperatures and is suitable for the simulation of phase transitions and bcc Ti. Two other potentials (Ti2 and Ti3) correctly describe defect properties and can be used to simulate plasticity or radiation damage in hcp Ti. The fact that a single embedded atom method potential cannot describe both low and high temperature phases may be attributed to neglect of electronic degrees of freedom, notably bcc has a much higher electronic entropy. A temperature-dependent potential obtained from the combination of potentials Ti1 and Ti2 may be used to simulate Ti properties at any temperature. Published by AIP Publishing.

DOI10.1063/1.4964654
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Alternate JournalJ. Chem. Phys.