Simulation of Bulk and Grain Boundary Diffusion in B2 NiAl

dc.contributor.authorSoule de Bas, Benjamin J.en
dc.contributor.committeechairFarkas, Dianaen
dc.contributor.committeememberReynolds, William T. Jr.en
dc.contributor.committeememberCorcoran, Sean G.en
dc.contributor.departmentMaterials Science and Engineeringen
dc.date.accessioned2014-03-14T20:39:05Zen
dc.date.adate2001-05-31en
dc.date.available2014-03-14T20:39:05Zen
dc.date.issued2001-05-24en
dc.date.rdate2002-05-31en
dc.date.sdate2001-05-31en
dc.description.abstractMolecular dynamics simulations of the diffusion process in ordered B2 compounds at high temperature were performed using an embedded atom interatomic potential developed to fit NiAl properties. Diffusion in the bulk occurs through a variety of cyclic mechanisms that accomplish the motion of the vacancy through nearest neighbor jumps restoring order to the alloy at the end of the cycle. The traditionally postulated six-jump cycle is only one of the various cycles observed and some of these are quite complex. Diffusion at the grain boundary mainly takes place through sequences of coordinated nearest neighbor jumps yielding to a rearrangement of the grain boundary structure. Two distinct mechanisms resulting in a structural unit migration of the vacancy are also identified. The results are analyzed in terms of the activation and configuration energies calculated using molecular statics simulations.en
dc.description.degreeMaster of Scienceen
dc.identifier.otheretd-05312001-132014en
dc.identifier.sourceurlhttp://scholar.lib.vt.edu/theses/available/etd-05312001-132014/en
dc.identifier.urihttp://hdl.handle.net/10919/33352en
dc.publisherVirginia Techen
dc.relation.haspartThesis.pdfen
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjectbulken
dc.subjectatomistic simulationen
dc.subjectNiAlen
dc.subjectgrain boundaryen
dc.subjectdiffusionen
dc.titleSimulation of Bulk and Grain Boundary Diffusion in B2 NiAlen
dc.typeThesisen
thesis.degree.disciplineMaterials Science and Engineeringen
thesis.degree.grantorVirginia Polytechnic Institute and State Universityen
thesis.degree.levelmastersen
thesis.degree.nameMaster of Scienceen

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