Visualization and simulation of defect structures in the B2 phase of NiAl

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dc.contributor.authorTernes, J. Kevinen
dc.contributor.departmentMaterials Science and Engineeringen
dc.date.accessioned2014-03-14T21:40:43Zen
dc.date.adate2009-07-21en
dc.date.available2014-03-14T21:40:43Zen
dc.date.issued1994en
dc.date.rdate2009-07-21en
dc.date.sdate2009-07-21en
dc.description.abstractA methodology and infrastructure was established for the generation of images of embedded atom atomistic simulation data showing the deformed crystal lattice with one or more superimposed strain invariant fields. These methods were applied to data from simulations of B2 NiAl to study extended dislocation cores and how these cores react to nearby point defects and applied stress. Such images may be viewed as a series of images forming an animation such that a simulated quantity, such as applied stress, is cast into time. Three movies were made doing this. Invariant fields are seen to expand and/or contract before and as they slip depending upon their initial characteristics. Two different interatomic potentials were used to study the relationships between dislocation core structure and mobility for a variety of dislocations. Using the visualization techniques noted above, it was clearly seen that in some cases, the dislocation core transforms to a planar structure before the dislocation glides, whereas in some other cases the core retains the non-planar structure at stresses sufficient to sustain glide. The effects of stoichiometry deviations on the core structure and motion were also studied for two pure edge dislocations. A 2% deviation from stoichiometry affects the shapes of dislocation cores in agreement with the experimental results of high resolution electron microscopy. This deviation was also found to increase Peierls stress.en
dc.description.degreeMaster of Scienceen
dc.format.extentxiii, 137 leavesen
dc.format.mediumBTDen
dc.format.mimetypeapplication/pdfen
dc.identifier.otheretd-07212009-040437en
dc.identifier.sourceurlhttp://scholar.lib.vt.edu/theses/available/etd-07212009-040437/en
dc.identifier.urihttp://hdl.handle.net/10919/43798en
dc.language.isoenen
dc.publisherVirginia Techen
dc.relation.haspartLD5655.V855_1994.T476.pdfen
dc.relation.isformatofOCLC# 32378457en
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subject.lccLD5655.V855 1994.T476en
dc.subject.lcshDislocations in metals -- Computer simulationen
dc.subject.lcshNickel-aluminum alloysen
dc.titleVisualization and simulation of defect structures in the B2 phase of NiAlen
dc.typeThesisen
dc.type.dcmitypeTexten
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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