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Capturing local atomic environment dependence of activation barriers in metals using cluster expansion models

机译:使用簇扩展模型捕获金属中激活壁垒对局部原子环境的依赖性

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Itiswellknownthatsurfacediffusioninmetalscanproceedviamultiplemechanisms,suchashop,exchangeandothertypesofconcertedmoves.However,themannerinwhichkineticratesassociatedwithamechanismcandependsensitivelyonlocalatomicenvironmentisrelativelylessunderstood.Wedescriberecentattemptsinourresearchgrouptocapturetheatomicenvironmentdependenceusingtheclusterexpansionmodel(CEM).Inparticular,wefocusonhopandexchangemovesatthe(001)surfaceinhomoepitaxy,andshowthatwhileCEMcanworkremarkablywellinmostcases,itcansometimesprovideinaccuratepredictionsforconcertedmoves...
机译:Itiswellknownthatsurfacediffusioninmetalscanproceedviamultiplemechanisms,suchashop,exchangeandothertypesofconcertedmoves.However,themannerinwhichkineticratesassociatedwithamechanismcandependsensitivelyonlocalatomicenvironmentisrelativelylessunderstood.Wedescriberecentattemptsinourresearchgrouptocapturetheatomicenvironmentdependenceusingtheclusterexpansionmodel(CEM).Inparticular,wefocusonhopandexchangemovesatthe(001)surfaceinhomoepitaxy,andshowthatwhileCEMcanworkremarkablywellinmostcases,itcansometimesprovideinaccuratepredictionsforconcertedmoves ...

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