金屬高密勒指數(shù)表面能和表面結(jié)構(gòu)的分子動力學(xué)研究.pdf

1、鄭州大學(xué)碩士學(xué)位論文金屬高密勒指數(shù)表面能和表面結(jié)構(gòu)的分子動力學(xué)研究姓名：王曉春申請學(xué)位級別：碩士專業(yè)：凝聚態(tài)物理指導(dǎo)教師：賈瑜胡行20040501Title：Moleculardynamicssimulationofthesurfaceenergiesandstructureofhigh—indexsurfacesinmetalsSchoolofPhysicsScienceandTechnologyofZhengzhouUniversi

2、tyName：WangXiaoChunAdvisor：AdjunctProfessorJiaYu，ProfessorHuXingAbstractThepropertiesofhighmillerindexsurfaceinmetalsareimportanttopicandneedtobefurtherstudiedinsurfacescienceAtpresent，thestudiesonthisfieldfocusmainlyoil

3、thesurfacegeometrystructureThesurfacepropertiesofhighmillerindexsurfaceofmetalswerestudiesbyusingthemoleculardynamicsmethod，theabinitioquantummechanicalmoleculardynamicssimulationsByusingthemoleculardynamicscombiningtheE

4、AMpotential，wecalculatedthesurfaceenergyofsomehi曲millerindexsurfacesbelongtothe(001)to(111)and(001)to(110)inA1，Cu，NiandFeWealsodevelopedseveralexperientialformulabasedonstructuralunitmodelforhigh—indexsurfaces，whichPangi

5、veanestimateoftheenergiesofthehighindexsurfacesifthevalueofsurfaceenergyof(001)，(110)or(111)areknown。WealsogiveageneralformulathatcanunitethesepratedexperientialformulastogetherThecalculationresultshowsthattheclosestsurf

6、aceshavethelowestsurfaceenergiesandthesurfaceenergiesoftheclosestsurfacesandtheclosersurfacesaretheextremumofthesurfaceenergiesfunctionoforientationan茁eThetheoreticalsimulationresult，formulationcalculationresultandexperi

7、mentdataaleconsistentwelltoeachotherInadditionwealsocalculatedthesurfaceenergyof越andCuatdifferenttemperaturesKeyWords：Highmillerindexsurface，SurfaceEnergySurfaceStructure，Moleculardynamics，LocaldensityfunctionPACC：682068