Structural and dynamical properties of the Cu46Zr54 alloy incrystalline, amorphous and liquid state: A molecular dynamic study

dc.creatorValencia Balvín, Camilo
dc.creatorLoyola, Claudia
dc.creatorOsorio Guillén, Jorge
dc.creatorGutiérrez Gallardo, Gonzalo
dc.date.accessioned2011-05-25T12:13:17Z
dc.date.accessioned2019-04-25T23:21:17Z
dc.date.available2011-05-25T12:13:17Z
dc.date.available2019-04-25T23:21:17Z
dc.date.created2011-05-25T12:13:17Z
dc.date.issued2010-09-30
dc.identifierPhysica B405(2010)4970–4977
dc.identifier0921-4526
dc.identifierhttp://repositorio.uchile.cl/handle/2250/119218
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/2423575
dc.description.abstractMolecular dynamics simulations for the crystal,amorphous and liquid Cu46Zr54 alloy werecarriedout on asystemwithupto2000particles,usingapairwisepotentialoftheRosato–Guillope–Legrandtype. All simulationsweredoneinthemicrocanonicalensemble,forainitialdensityof5.76g/cm3, at differenttemperatures.Adetailedanalysishasbeenmadebymeansofthepair-correlationfunction, coordinationnumber,angledistribution,diffusioncoefficientandvibrationaldensityofstates.We comparedthemainpeaksoftheamorphousphasewithexperimentaldata,obtainingagoodagreement. The analysisofcoordinationnumberfortheamorphousphaseshowsthatthemainbuildingblockof this phasearedistortedicosahedron.
dc.languageen
dc.publisherElsevier B.V.
dc.subjectMolecular dynamics
dc.titleStructural and dynamical properties of the Cu46Zr54 alloy incrystalline, amorphous and liquid state: A molecular dynamic study
dc.typeArtículos de revistas


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