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Ab-initio calculation of elastic constants of TiN.pdf

Ab-initio calculation of elastic constants of TiN.pdf

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时间：2019-03-12

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1、SurfaceandCoatingsTechnology1421442001125Ž.131Ab-initiocalculationofelasticconstantsofTiNM.Zhang,J.HeStateKeyLaboratoryforMechanicalBehaiorofMaterials,Xi’anJiaotongUniersity,Xi’an710049,PRChinaAbstractElasticconstantsareimportantforinternalstressmeasurement,yetth

2、evalueforthinfilmsisdifficulttotestbymechanicalmethods.InthispapertheelasticconstantsofTiNcrystalwerecalculatedabinitio.Thecohesionenergycurvesinthreedeformationdirectionswerecalculated.Theresultsofthesecond-orderpartialdifferentialattheequilibriumpointofthecohesionener

3、gycurveleadtotheelasticconstantsofthesinglecrystal.TheeffectofPoisson’sratioorthedeformationofthelatticemustbetakenintoconsiderationotherwiselargeerrorsareinvolved.Thetheoreticalelasticmodelofthepolycrystalline,Kronermodel,wasemployedtoobtaintheelasticconstantofthepol

4、ycrystallineaggregate.Thisstudyshowsthatthecalculatedelasticconstantsareingoodagreementwiththeexperimentaldata.FortheX-raydiffractionmethodtheresidualstressiscalculatedfromstraindatameasuredandtheelasticconstantofadesignatedŽ.hklplanemustbeknown.Four-pointbendingwasus

5、edtomeasuretheX-rayelasticconstantsof422and331planesofTiNfilm.ThecalculatedvalueswereingoodagreementŽ.Ž.withtheexperimentalresults.Forthemeasurementoftheelasticconstantsofthinfilms,textureandcolumnargrainsizeofthedepositedfilmmayresultinalargescatteroftheX-raydiffraction

6、results.2001ElsevierScienceB.V.Allrightsreserved.Keywords:Elasticconstant;Internalstress;Thinfilm;X-Raydiffraction1.IntroductionHowever,whenthevaluesfromdifferentsourcesdevi-ategreatly,itmayresultfromdifferenttechniquesofCoatingsarewidelyemployedtoimprovesurfacemeasur

7、ement.Forexample,thewell-knownthinfilmperformance.ThesecoatingsareusuallysubjecttohighTiN,itsYoung’smoduluswaswidelyacceptedas640internalstressesbetweenthecoatingandthesubstrate.GPa1intheWestbutinJapanthevaluewas250HighinternalstresswillreducebondingstrengthGPa2,3.It

8、leadstothefactthatthesameresidualbetweenthesubstrateandthecoatinglayeraswellasstressintheliteraturemayassociatewithquitedi

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