中科大 Materials Studio 培训教程 1（包你学会）

计算机越来越廉价，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

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学MaterialStudio的特点：采用效劳器/客户机模式的软件环境，Microsoft标准用户界面，不需要登录效劳器。HttpGatewayFtpXP,2000,2003,Vista,2008第一章MaterialStudio简介Moduleparallel?WindowsLinuxIA32LinuxIA64Moduleparallel?WindowsLinuxIA32LinuxIA64MaterialsVisualizer

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ONETEP√√√√AdsorptionLocator

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Polymorph

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AmorphousCell

√√√QMERA

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Blends

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QSARandQSARPlus

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CASTEPandNMRCASTEP√√√√Reflex-PatternProcessingandPowderDiffraction√

COMPASS√√√√Reflex-PowderIndexing

√√√CCDC

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Reflex-PowderRefinement

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Conformers

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ReflexPlus

√√√Discover√√√√ReflexQPA

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DMol3

√√√√Sorption

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DPD

√√√Synthia

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Equilibria

√√√VAMP

√√√Forcite

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X-Cell

√√√Gaussian√√√√Mesotek√√√

GULP√√√√Morphology

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MesoDyn√√√√Materialsmodelingandsimulationhelpstounderstandandcontrolmaterialsstructure,properties,andprocesses.Thesephenomenaaredeterminedacrossarangeoflengthandtimescales,eachrequiringspecialistmodelingtechnologies.能够容易地创立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建模模块AmorphousCellBlendsCASTEPConformersDMol3DPDDiscoverEquilibriaForciteGULPMesoDynMorphologyOnetepPolymorphQMERAReflexSynthiaVAMPGaussian计算和分析模块Visualizer:图形化计算模型的构建模块晶胞，分子，晶体外表，纳米结构，聚合物构建计算的模型锐钛矿TiO2TiO2(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：InvestigationofNewPolymerElectrolytesTaskistoidentifyandratenewpolymerstructuresusingmoleculardynamicssimulationstoestimatetherateofdiffusionoflithiumcationsthroughapolymermatrix。J.ElectrochemSoc.,142,(1995)1859CASTEP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〕、外表和外表重构的性质、外表化学、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RhO2Rh2O3at750oCComp.Mat.Sci.33,83(2005).实例2.CrystalstructuredeterminationfromconventionalX-raypowderdiffractiondataofpolycrystallinematerialsJ.Chem.Phys.2000,113,7756-7764.OptimizationofatomiccoordinatesbyDFTcalculationsusingDMol3orCASTEP实例3.ManipulationofCarbonNanotubesusingNitrogenImpuritiesPhysicalReviewLetters,91,(2003)105502thechargedensity实例4.OxygenManipulationoftheStructuralandOptoelectronicPropertiesofSiliconNanodotsPhysicaStatusSolidi(A)

197,251(2003).Phys.Rev.B.

68,085327(2003).J.Appl.Phys.

94,2130(2003Phys.Rev.B,2003,67,245404实例5.UnderstandingtheProperties(structural,mechanical,vibrational,andelectronic)ofCarbonandBoron-nitrideNanotubesJ.Chem.Phys.,2001,115(11),5272-5277TheCASTEPsimulationsresultedinthefollowing:CO优先吸附在Pt外表的顶位Oxygen优先吸附在Cu3Pt(111)外表Cu原子间的空心位CO(orOa)在合金外表的吸附能比两种纯金属外表的吸附能低。合金外表上CO氧化的势垒比在纯金属外表低.说明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〕Vergard’sLaw实例8.SurfaceCorrosionStudiesofIron-ChromiumStainlessSteelsChem.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、外表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、分子反响等，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版本中参加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-NanotubeInteractionsBindingEnergiesandWettingPropertiesAn(8,0)SWNTonmetalsurfaces:(a)Au(100);(b)Pd(111);(c)Pt(111).Eb(Pt)>Eb(Pd)>Eb(Au)实例2.HydrogenStorageForFuelCells-ADensityFunctionalTheoryStudyofHydrogenAdsorptiononAluminiumClustersPhys.Chem.Chem.Phys.,1999,1,13-21ElectrondensityofAl13Hisomers实例3.AtomisticModelingofChemicalVaporDeposition(CVD):SiliconOxynitride实例4.UnderstandingtheNitrogenDioxideSensingMechanismofTinDioxideNanoribbonsNanoLetters,2003,3(8),102MolecularmodelofaSnO2nanoribbon,showingitsexposedsurfacesandedges.实例五、ActivityofLanthanum-basedCatalystsatTheDowChemicalCompanyJ.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。体系的微相别离、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，化装品，混合聚合材料，外表溶剂，复杂药物传输以及其它领域。实例.MesoscaleModelingofLatexSeedFormationONETEP模块：

ONETEPisarevolutionaryquantummechanics-basedprogramdesignedspecificallyforcalculationsonlargesystems(>500atoms).ONETEPbringstheaccuracyofdensityfunctionaltheory(DFT)tobearonsystemssuchasprotein-ligandcomplexes,grainboundaries,andnanoclusters–systems,whichinthepast,couldonlybetreatedbylessaccurate,approximatemethods.ONETEPisalinearscalingDFTcode,sothetimerequiredforacalculationincreaseslinearlywiththenumberofatoms,muchmoreslowlythaninconventionalDFTapproaches.Becauseofthisuniquefeature,theprogramcanbeusedtomodelsystemslargerthanwereeverpossiblebeforeusingDFT.ApplicationsofONETEPincludestudiesofsurfacechemistry,theconfigurationsoflargemolecularsystems,andthestructureandenergeticsofnanotubes.ONETEPcanalsobeusedtostudythepropertiesofdefects-vacancies,interstitials,substitutionimpurities,grainboundaries,anddislocations-insemiconductorsandceramicmaterials.RadiationDamageinComplexOxideMaterials–AccurateyetFastSimulationsbyFittingAtomisticPotentials:NuclearInstrumentsandMethodsinPhysicsResearchB,2005,228,288-292.TheGeneralUtilityLatticeProgram(GULP):isaforcefieldmethodwithawiderangeofmaterialsforcefields,fromshellmodelforionicsystems,embeddedatomformetals,bondorderpotentialsforsemiconductorsandnanotubes,tomolecularmechanicsforcefieldsupportforcovalentsystems.Apartfromoptimizationanddynamics,GULPisabletocalculateawiderangeofproperties,includingmechanical,electric,lattice,andthermodynamicquantities.GULPcanbeusedforarangeofsystemtypessuchasmoleculesandclusters,surfaces,andbulksystems.StudythestabilityofclusterssuchasthegoldnanoclusteDiffusionofsodiumionsthroughasodiumsilicateglassSorption：Sorptionprovidesameansofpredictingfundamentalproperties,suchassorptionisotherms(orloadingcurves)andHenry'sconstants,neededforinvestigatingseparationsphenomena.Inaddition,modelingcanbeusedtorationalizesorptionpropertiesintermsofmolecularlevelprocesses:FixedLoading(canonicalensemble):determinethepreferredbindingsitesandenergiesforafixednumberofsorbatesFixedpressure(grandcanonicalensemble):predicttheamountofsorbateatagiventemperatureandpressureHenryconstant(uniformensemle):computethelimitofsorbateloadingaspressureapproacheszeroH2sorptioninaboron-nitridenanotubeAbsorptionisothermsforcarbondioxideadsorptiononDAY,NaY,andNaLSXat300KPolymorphPredictor: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