MaterialStudio简介.ppt

计算机越来越便宜，功能却越来越强大。试验费用趋向于越来越昂贵（时间和金钱）。如果计算机模拟能在某种程度上提供足够的进度，会比真实的试验节省费用。解释实验结果。,引言：,Wien2K,Gaussian，VASP,MaterialStudio.,计算材料学,MaterialStudio的特点：采用服务器/客户机模式的软件环境，Microsoft标准用户界面，不需要登录服务器。,第一章MaterialStudio简介,Materialsmodelingandsimulationhelpstounderstandandcontrolmaterialsstructure,properties,andprocesses.Thesephenomenaaredeterminedacrossarangeoflengthandtimescales,eachrequiringspecialistmodelingtechnologies.,能够容易地创建并研究分子模型或材料结构，使用极好的制图能力来显示结果。,与其它标准PC软件整合的工具使得容易共享这些数据Origin,Matlab。采用材料模拟中领先的十分有效并广泛应用的模拟方法（LDA,GGA）。可模拟的内容：催化剂、聚合物、固体化学、结晶学、晶粉衍射以及材料特性等。,主要模块：,Visualizer:图形化计算模型的构建模块,晶胞，分子，晶体表面，纳米结构，聚合物构建计算的模型,锐钛矿TiO2,TiO2(111),Pt(110)-CO(2x1),碳纳米管,TiO2纳米棒,AmorphousCell：用于对无定形材料的性质研究,应用实例：InvestigationofNewPolymerElectrolytes,Taskistoidentifyandratenewpolymerstructuresusingmoleculardynamicssimulationstoestimatetherateofdiffusionoflithiumcationsthroughapolymermatrix。J.ElectrochemSoc.,142,(1995)1859,CASTEP模块CambridgeSerialTotalEnergyPackage),先进的量子力学程序，广泛应用于陶瓷、半导体以及金属等多种材料。可研究：晶体材料的性质（半导体、陶瓷、金属、分子筛等）、表面和表面重构的性质、表面化学、电子结构（能带及态密度、声子谱）、晶体的光学性质、点缺陷性质（如空位、间隙或取代掺杂）、扩展缺陷（晶粒间界、位错）、成分无序等。可显示体系的三维电荷密度及波函数、模拟STM图像、计算电荷差分密度。MS4.0版本起可计算固体材料的红外光谱和磁性体系。,ComputeEllinghamdiagrams,plotsofthestandardfreeenergyofreaction(DG)vstemperature.,实例1.AbinitioThermodynamicsofOxidePhaseStability,RuO2很稳定，而RhO2Rh2O3at750oC,Comp.Mat.Sci.33,83(2005).,实例2.CrystalstructuredeterminationfromconventionalX-raypowderdiffractiondataofpolycrystallinematerials,J.Chem.Phys.2000,113,7756-7764.,OptimizationofatomiccoordinatesbyDFTcalculationsusingDMol3orCASTEP,实例3.ManipulationofCarbonNanotubesusingNitrogenImpurities,PhysicalReviewLetters,91,(2003)105502,thechargedensity,实例4.OxygenManipulationoftheStructuralandOptoelectronicPropertiesofSiliconNanodots,PhysicaStatusSolidi(A)197,251(2003).Phys.Rev.B.68,085327(2003).J.Appl.Phys.94,2130(2003,Phys.Rev.B,2003,67,245404,实例5.UnderstandingtheProperties(structural,mechanical,vibrational,andelectronic)ofCarbonandBoron-nitrideNanotubes,J.Chem.Phys.,2001,115(11),5272-5277,TheCASTEPsimulationsresultedinthefollowing:CO优先吸附在Pt表面的顶位Oxygen优先吸附在Cu3Pt(111)表面Cu原子间的空心位CO(orOa)在合金表面的吸附能比两种纯金属表面的吸附能低。合金表面上CO氧化的势垒比在纯金属表面低.表明Cu3Pt可能是比PtorCu更好的催化剂。Thephysicaloriginsoftheresult,实例6.StudyoftheEffectofAlloyingontheSurfaceReactivityofCatalysts,实例7.InvestigationonIII-VNitrides,彰化師範大學碩士论文（顏勝宏）,VergardsLaw,实例8.SurfaceCorrosionStudiesofIron-ChromiumStainlessSteels,Chem.Phys.Lett.,(2004)383,549-554.,实例9.N掺杂TiO2光学性质的计算：,独特的密度泛函（DFT）量子力学程序，是唯一可以模拟气相、溶液、表面及固体等过程及性质的商业化量子力学程序，应用于化学、材料、化工、固体物理等许多领域。可用于研究均相催化、多相催化、半导体、分子反应等，也可预测诸如溶解度、蒸气压、配分函数、溶解热、混合热等性质。可计算能带结构、态密度。基于内坐标的算法强健高效，支持并行计算。MS4.0版本中加入了更方便的自旋极化设置，可用于计算磁性体系。,DMol3模块,ChemicalPhysicsLetters,395,7-11.,实例1.Metal-NanotubeInteractionsBindingEnergiesandWettingProperties,An(8,0)SWNTonmetalsurfaces:(a)Au(100);(b)Pd(111);(c)Pt(111).,Eb(Pt)Eb(Pd)Eb(Au),实例2.HydrogenStorageForFuelCells-ADensityFunctionalTheoryStudyofHydrogenAdsorptiononAluminiumClusters,Phys.Chem.Chem.Phys.,1999,1,13-21,ElectrondensityofAl13Hisomers,实例3.AtomisticModelingofChemicalVaporDeposition(CVD):SiliconOxynitride,实例4.UnderstandingtheNitrogenDioxideSensingMechanismofTinDioxideNanoribbons,NanoLetters,2003,3(8),102,MolecularmodelofaSnO2nanoribbon,showingitsexposedsurfacesandedges.,实例五、ActivityofLanthanum-basedCatalystsatTheDowChemicalCompany,J.Phys.Chem.B,2005,109,11634-1164.,MesoDyn模块MesoDyn是一个介等尺度动力学方法，用于研究跨越长时间过程的大体系。此方法使用源自化学组分梯度和朗文噪音的组分密度场方法。体系的微相分离、胶束和自组装过程都可以使用MesoDyn程序进行研究。在固定几何结构的剪应力和受限影响都可以进行研究。MesoDyn的应用包括：涂料，化妆品，混合聚合材料，表面溶剂，复杂药物传输以及其它领域。,实例.MesoscaleModelingofLatexSeedFormation,ONETEP模块：ONETEPisarevolutionaryquantummechanics-basedprogramdesignedspecificallyforcalculationsonlargesystems(500atoms).ONETEPbringstheaccuracyofdensityfunctionaltheory(DFT)tobearonsystemssuchasprotein-ligandcomplexes,grainboundaries,andnanoclusterssystems,whichinthepast,couldonlybetreatedbylessaccurate,approximatemethods.ONETEPisalinearscalingDFTcode,sothetimerequiredforacalculationincreaseslinearlywiththenumberofatoms,muchmoreslowlythaninconventionalDFTapproaches.Becauseofthisuniquefeature,theprogramcanbeusedtomodelsystemslargerthanwereeverpossiblebeforeusingDFT.ApplicationsofONETEPincludestudiesofsurfacechemistry,theconfigurationsoflargemolecularsystems,andthestructureandenergeticsofnanotubes.ONETEPcanalsobeusedtostudythepropertiesofdefects-vacancies,interstitials,substitutionimpurities,grainboundaries,anddislocations-insemiconductorsandceramicmaterials.,RadiationDamageinComplexOxideMaterialsAccurateyetFastSimulationsbyFittingAtomisticPotentials:NuclearInstrumentsandMethodsinPhysicsResearchB,2005,228,288-292.,TheGeneralUtilityLatticeProgram(GULP):isaforcefieldmethodwithawiderangeofmaterialsforcefields,fromshellmodelforionicsystems,embeddedatomformetals,bondorderpotentialsforsemiconductorsandnanotubes,tomolecularmechanicsforcefieldsupportforcovalentsystems.Apartfromoptimizationanddynamics,GULPisabletocalculateawiderangeofproperties,includingmechanical,electric,lattice,andthermodynamicquantities.GULPcanbeusedforarangeofsystemtypessuchasmoleculesandclusters,surfaces,andbulksystems.,Studythestabilityofclusterssuchasthegoldnanocluste,Diffusionofsodiumionsthroughasodiumsilicateglass,Sorption：Sorptionprovidesameansofpredictingfundamentalproperties,suchassorptionisotherms(orloadingcurves)andHenrysconstants,neededforinvestigatingseparationsphenomena.Inaddition,modelingcanbeusedtorationalizesorptionpropertiesintermsofmolecularlevelprocesses:FixedLoading(canonicalensemble):determinethepreferredbindingsitesandenergiesforafixednumberofsorbatesFixedpressure(grandcanonicalensemble):predicttheamountofsorbateatagiventemperatureandpressureHenryconstant(uniformensemle):computethelimitofsorbateloadingaspressureapproacheszero,H2sorptioninaboron-nitridenanotube,AbsorptionisothermsforcarbondioxideadsorptiononDAY,NaY,andNaLSXat300K,PolymorphPredictor:从分子结构出发预测一个给定化合物的可能的晶型。多型性是化合物结晶成化学相同但结晶学不同的晶体的能力。结晶材料广泛存在于许多工业中，包括药物、农用化学品、色素、颜料、炸药和各种专用化学制品。多晶型可以影响到诸多关键性质，比如：有效期、生物药效率、溶解性、形貌、蒸汽压、密度、颜色等。,Predictedcrystalstructureofthe