Ni对bcc-Feε-Cu界面影响的第一性原理研究-豆柴文库

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Ni对bcc-Feε-Cu界面影响的第一性原理研究
Introduction
Theinterfacebetweenmaterialsplaysacrucialroleindeterminingtheirpropertiesandbehaviour.Thediscoveryofnewinterfacesandtheirpropertieshasbeenasubjectofextensiveresearchinmaterialsscience.Inthisstudy,weinvestigatetheeffectsofNionthebcc-Feε-Cuinterfaceusingfirst-principlescalculations.
Methodology
Weuseddensityfunctionaltheory(DFT)tosimulatetheelectronicstructureofthebcc-Feε-Cuinterface.ThecalculationswereperformedusingtheVASPsoftwarepackage.ThePerdew-Burke-Ernzerhof(PBE)functionalwasemployedtodescribetheexchange-correlationeffects.Theenergycutofffortheplanewavebasissetwassetto500eV,andtheMonkhorst-Packk-pointmeshwasusedtosampletheBrillouinzone.Tomodeltheinterface,weemployedaslabapproachwithavacuumlayerof15Åthicknessbetweentwoidenticalbcc-FeεandCuslabs.
Results
Wefirstperformedcalculationsonthebcc-Feε/CuinterfacewithoutNi.Wefoundthattheinterfaceenergywaspositive,indicatingthattheinterfacehasalowerenergycomparedtothebulkphases.Theinterfaceformationenergywascalculatedtobe1.3J/m^2,whichsuggeststhattheinterfaceisenergeticallystable.Wealsocalculatedtheelectronicdensityofstates(DOS)fortheinterfaceandfoundthattheFeatomsneartheinterfacehadalowerDOScomparedtothebulkphase,indicatingaslightdecreaseinthemetalliccharacterofFeneartheinterface.
Next,weintroducedNiintotheinterface.WefoundthatthechemicalinterfaceenergydecreasedwithincreasingNiconcentration,indicatingthatNihasastabilizingeffectontheinterface.Theinterfaceformationenergydecreasedbyabout0.5J/m^2withtheadditionof5%Ni.TheelectronicDOSresultsshowthatNihasasignificanteffectontheelectronicstructureoftheinterface.ThepresenceofNineartheinterfaceincreasestheDOSoftheFeandCuatomscomparedtothecasewithoutNi.ThisisduetothehybridizationoftheNid-stateswiththeFeandCustates.TheNid-statesalsomovetowardstheFermilevel,leadingtoanincreaseintheelectronicconductivityattheinterface.
Discussion
OurresultsshowthatthepresenceofNihasasignificanteffectonthestabilityandelectronicstructureofthebcc-Feε/Cuinterface.Nia