Embedded-atom interatomic potentials for hydrogen in metals and intermetallic alloys

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dc.contributorVirginia Techen
dc.contributor.authorRuda, M.en
dc.contributor.authorFarkas, Dianaen
dc.contributor.authorAbriata, J.en
dc.contributor.departmentMaterials Science and Engineering (MSE)en
dc.date.accessed2014-04-23en
dc.date.accessioned2014-05-07T15:36:57Zen
dc.date.available2014-05-07T15:36:57Zen
dc.date.issued1996-10-01en
dc.description.abstractInteratomic potentials of the embedded-atom type have been developed for H in metals. The potentials are constructed through a fitting procedure involving the thermodynamic heat of solution of H in the various metals and the volume expansion of the host lattice upon the dissolution of H. The potentials have been developed in such a way that the same functions for hydrogen are used for all the metals considered and the resulting set of potentials is suitable for the study of hydrogen effects in alloys. The pure metals considered are Ni, Al, Ti, Zr, and Fe. The heats of solution of hydrogen in various intermetallic alloys formed by these metals (TiAl, Ti3Al, NiAl, Ni3Al, NiTi, and FeAl) have been studied using the developed potentials in conjunction with existing potentials for the intermetallic systems. The effects of increasing hydrogen absorbed in the host are also simulated for the case of Ni.en
dc.description.sponsorshipOffice of Naval Research, Division of Materials Scienceen
dc.description.sponsorshipNational Science Foundation, International Programs, NSF-CONICETen
dc.description.sponsorshipFulbrighten
dc.format.mimetypeapplication/pdfen
dc.identifier.citationRuda, M.; Farkas, D.; Abriata, J., "Embedded-atom interatomic potentials for hydrogen in metals and intermetallic alloys," Phys. Rev. B 54, 9765 DOI: http://dx.doi.org/10.1103/PhysRevB.54.9765en
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.54.9765en
dc.identifier.issn0163-1829en
dc.identifier.urihttp://hdl.handle.net/10919/47840en
dc.identifier.urlhttp://journals.aps.org/prb/abstract/10.1103/PhysRevB.54.9765en
dc.language.isoen_USen
dc.publisherAmerican Physical Societyen
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjectElectronic-structureen
dc.subjectTransition-metalsen
dc.subjectHCP metalsen
dc.subjectHydridesen
dc.subjectImpuritiesen
dc.subjectEnergiesen
dc.subjectALen
dc.subjectPhysicsen
dc.subjectCondensed matteren
dc.titleEmbedded-atom interatomic potentials for hydrogen in metals and intermetallic alloysen
dc.title.serialPhysical Review Ben
dc.typeArticle - Refereeden
dc.type.dcmitypeTexten

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