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1、ModellingandSimulationinMaterialsScienceandEngineeringPAPER•OPENACCESSRelatedcontent-Energeticsandstructureof001tiltgrainMolecularstaticssimulationofCdTegrainboundariesinSiCMarcinWojdyr,SarahKhalil,YunLiuetal.boundarystructuresandenergeticsusingabond--Effectsofmisorientationandinclinationonorder
2、potentialmechanicalresponseof110tiltgrainboundariesin-FetoexternalstressesXuhangTong,HaoZhangandDongyangLiTocitethisarticle:GuillaumeStechmannetal2018ModellingSimul.Mater.Sci.Eng.26045009-MoleculardynamicsstudyonthegrainboundarydislocationsourceinnanocrystallinecopperundertensileloadingLiangZhan
3、g,ChengLu,KietTieuetal.Viewthearticleonlineforupdatesandenhancements.ThiscontentwasdownloadedfromIPaddress183.158.90.254on07/08/2018at04:32ModellingandSimulationinMaterialsScienceandEngineeringModellingSimul.Mater.Sci.Eng.26(2018)045009(15pp)https://doi.org/10.1088/1361-651X/aaba87Molecularstati
4、cssimulationofCdTegrainboundarystructuresandenergeticsusingabond-orderpotentialGuillaumeStechmann,StefanZaeffererandDierkRaabeMax-Planck-InstitutfürEisenforschungGmbH,Max-Planck-Straße1,D-40237Düsseldorf,GermanyE-mail:g.stechmann@mpie.deReceived9January2018,revised23March2018Acceptedforpublicati
5、on29March2018Published20April2018AbstractThestructureandenergeticsofcoincidencesitelatticegrainboundaries(GB)inCdTeareinvestigatedbymeanofmolecularstaticssimulations,usingtheCd–Zn–Tebond-orderpotential(seconditeration)developedbyWardetal(2012Phys.Rev.B86245203;2013J.Mol.Modelling195469–77).Theef
6、fectsofmisorientation(Σvalue)andinterfaceplanearetreatedseparately,complyingwiththecriticalneedforfullfive-parametercharacterizationofGB.Inaddition,stoichiometricshifts,occurringbetweentheinnerinterfacesandtheiradjacentatomiclayers,arealsopredicted,revealingtheenergeticpre-ferenceofTe-richboundar
7、ies,openingopportunitiesforcrystallography-basedintrinsicinterfacedoping.Ourresultsalsosuggestthattheintuitiveassump-tionthatΣ3boundarieswithlow-indexedplanesaremoreenergeticallyfavorableisoftenunfounded,exceptforcoherenttwi
