摘要
WederivedrevisedeffectivediffusionenergybarriersfollowingtheBoltzmanndistributionassumptionforimpurityatomsinabulkmaterialundertheimpactofvariouskindsofpointdefectstorevealtheinsightsofmigrationmechanisms.Theeffectivediffusionenergybarriersofcopperimpuritiesinbulkzirconiumwerecalculatedthroughthefirstprinciplemethodunderthepresentedhypothesis.Ourresults(?E||=1.27eV,?E⊥=1.31eV)agreedwellwiththeexperimentalresults(?E||=1.54eV,?E⊥=1.60eV),whichvalidatedbulkdiffusionasthemajormechanismforcopperdiffusioninzirconium.Theeffectivediffusionenergybarrierscouldbeusedforestimatingwhetherthedefectswillacceleratethediffusionorslowthemdownbyactingastrapsoftheimpurityatoms.Ontheotherhand,thefirstprincipleresultsoftheimpuritydiffusionviadefectscouldbefurtherusedasinputsoflargerscalecomputationalsimulations,suchasMC(MonteCarlo)orPhaseFieldcalculations.
出版日期
2019年01月11日（中国期刊网平台首次上网日期，不代表论文的发表时间）
