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dc.contributor.authorZhao, L.en_US
dc.contributor.authorNajafabadi, R.en_US
dc.contributor.authorSrolovitz, David J.en_US
dc.date.accessioned2006-12-19T19:12:36Z
dc.date.available2006-12-19T19:12:36Z
dc.date.issued1993-07-01en_US
dc.identifier.citationZhao, L; Najafabadi, R; Srolovitz, D J (1993). "Finite temperature vacancy formation thermodynamics: local harmonic and quasiharmonic studies." Modelling and Simulation in Materials Science and Engineering. 1(4): 539-551. <http://hdl.handle.net/2027.42/49078>en_US
dc.identifier.issn0965-0393en_US
dc.identifier.urihttps://hdl.handle.net/2027.42/49078
dc.description.abstractThe vacancy formation thermodynamics in six FCC metals Ag, Au, Cu, Ni, Pd and Pt are determined from atomistic simulations as a function of temperature. The investigation is performed using the embedded atom method interatomic potentials and the finite temperature properties are determined within the local harmonic and the quasiharmonic frameworks. The temperature dependence of the vacancy formation free energy, entropy, enthalpy and vacancy formation volume are determined. The authors find that the temperature dependence of the vacancy formation energy can make a significant contribution to the vacancy concentration at high temperatures. An additional goal of the study is to evaluate the accuracy of the local harmonic method under circumstances in which the excess entropy associated with the formation of a defect is very small. The data demonstrate that while the errors associated with determining the vacancy formation entropy in the local harmonic model are large, a simple extension to the local harmonic method yields thermodynamic properties comparable to that obtained in the quasiharmonic model, but with much higher computational efficiency.en_US
dc.format.extent3118 bytes
dc.format.extent673177 bytes
dc.format.mimetypetext/plain
dc.format.mimetypeapplication/pdf
dc.language.isoen_US
dc.publisherIOP Publishing Ltden_US
dc.titleFinite temperature vacancy formation thermodynamics: local harmonic and quasiharmonic studiesen_US
dc.typeArticleen_US
dc.subject.hlbsecondlevelPhysicsen_US
dc.subject.hlbtoplevelScienceen_US
dc.description.peerreviewedPeer Revieweden_US
dc.contributor.affiliationotherAppl. Phys. Program, Michigan Univ., Ann Arbor, MI, USAen_US
dc.contributor.affiliationotherAppl. Phys. Program, Michigan Univ., Ann Arbor, MI, USAen_US
dc.contributor.affiliationotherAppl. Phys. Program, Michigan Univ., Ann Arbor, MI, USAen_US
dc.contributor.affiliationumcampusAnn Arboren_US
dc.description.bitstreamurlhttp://deepblue.lib.umich.edu/bitstream/2027.42/49078/2/ms930415.pdfen_US
dc.identifier.doihttp://dx.doi.org/10.1088/0965-0393/1/4/015en_US
dc.identifier.sourceModelling and Simulation in Materials Science and Engineering.en_US
dc.owningcollnameInterdisciplinary and Peer-Reviewed


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