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alntin体系的修正嵌入原子相互作用势函数的研究 word格式.docx

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alntin体系的修正嵌入原子相互作用势函数的研究 word格式

ABSTRACTSuperhardnano-multilayerfilmthathavetheexcellentmechanicalproperties,and canbedesigned,andisoneofthemostpromisingtoolcoatingmaterial,attractmuch attention.However,ithasbeenunclearforthehardmechanismofthemultilayersof superhardnano-induced,whichseverelyconstrainsthefurtherdevelopmentofthisfield, sothisnotonlyasaresearchtopicofgreatscientificvalue,butalsohashighpractical application value.Theoretically,oneoftheeffectivemeanstostudythenatureofthecoatingmaterial ismoleculardynamicssimulations.Importantprerequisiteofmoleculardynamics simulationsistounderstandtheinteractionpotentialbetweenatoms.Itiswidelyused thattheembeddedatompotential(EAM)basedondensityfunctionaltheory,whichhas achievedgreatsuccessinthenatureofthesimulationsystemonmetalsandalloys. However,forcompounds,EAMpotentialhaveabiglimitationespeciallycovalent compounds.Therefore,BaskesetalproposedamodifiedEAMpotential(MEAM),so thatthepotentialofEAMapplicationhasbeenfurtherexpanded.Sofar,MEAM potentialfor mostpure elements systemhavebeendetermined,butthepotentialMEAM for compoundhas been studied onlyasmallnumber.AlN/TiNmultilayers (onepossible superhardnano-multilayers)forthestudy,ThispaperwilldeterminetheMEAM potentialofthissystembetweenatoms,whichisthefoundationforfurtherstudyof moleculardynamics.InsidetheAlNmonolayerfilm,thepotentialbetweenatomsinvolvesAl-Al,N-N, Al-N,interactionbetweenatoms;InsidetheTiNmonolayerfilm,thepotentialbetween atomsinvolvestheinteractionofTi-Ti,N-N,Ti-N;Intheinterfaceofthebetween AlNandTiNlayers,inadditiontoseverallistedearlierinteractionpotential,italso involvestheinteractionbetweenAl-Tiatoms.TheMEAMpotentialsofAl-Al,N-N, Ti-Tibetweenatomshasbeendetermined,TheMEAMpotentialofTi-Nhasalsobeen studied,andthereforethefocusofthisstudyistodeterminetheMEAMpotentialof Al-NandAl-Ti.Thebasicideais:theexperimentalvaluesoftheelasticconstantsof thebinarysystem(orfirst-principlescalculationvalue)astheobjectivefunction,itcan beusedtodeterminedMEAMpotentialparameters(atotalof17,fiveparameter