MStudio计算材料学简介

Ø计算机越来越便宜，功能却越来越强大。Ø试验费用趋向于越来越昂贵（时间和金钱）。Ø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。Ø解释实验结果。引言：Wien2K,Gaussian，VASP,MaterialStudio….计算材料学MaterialStudio的特点：1.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。HttpGatewayFtpXP,2000,2003,Vista,2008第一章MaterialStudio简介Moduleparallel?WindowsLinuxIA32LinuxIA64Moduleparallel?WindowsLinuxIA32LinuxIA64MaterialsVisualizer√ONETEP√√√√AdsorptionLocator√√Polymorph√√AmorphousCell√√√QMERA√√Blends√√QSARandQSARPlus√√CASTEPandNMRCASTEP√√√√Reflex-PatternProcessingandPowderDiffraction√COMPASS√√√√Reflex-PowderIndexing√√√CCDC√√Reflex-PowderRefinement√√Conformers√√ReflexPlus√√√Discover√√√√ReflexQPA√√DMol3√√√√Sorption√√DPD√√√Synthia√Equilibria√√√VAMP√√√Forcite√√X-Cell√√√Gaussian√√√√Mesotek√√√GULP√√√√Morphology√√MesoDyn√√√√Materialsmodelingandsimulationhelpstounderstandandcontrolmaterialsstructure,properties,andprocesses.Thesephenomenaaredeterminedacrossarangeoflengthandtimescales,eachrequiringspecialistmodelingtechnologies.2.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。3.与其它标准PC软件整合的工具使得容易共享这些数据èOrigin,Matlab…。4.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）。5.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，晶体表面，纳米结构，聚合物è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）、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(ΔG°)vstemperature.实例1.AbinitioThermodynamicsofOxidePhaseStability,RuO2很稳定，而RhO2èRh2O3at750oCComp.Mat.Sci.33,83(2005).232224RhOORhO+实例2.CrystalstructuredeterminationfromconventionalX-raypowderdiffractiondataofpolycrystallinematerialsJ.Chem.Phys.2000,113,7756-7764.OptimizationofatomiccoordinatesbyDFTcalculationsusingDMol3orCASTEP实例2.ManipulationofCarbonNanotubesusingNitrogenImpuritiesPhysicalReviewLetters,91,(2003)105502thechargedensity实例3.OxygenManipulationoftheStructuralandOptoelectronicPropertiesofSiliconNanodotsPhysicaStatusSolidi(A)197,251(2003).Phys.Rev.B.68,085327(2003).J.Appl.Phys.94,2130(2003Phys.Rev.B,2003,67,245404实例4.UnderstandingtheProperties(structural,mechanical,vibrational,andelectronic)ofCarbonandBoron-nitrideNanotubesJ.Chem.Phys.,2001,115(11),5272-5277TheCASTEPsimulationsresultedinthefollowing:1.CO优先吸附在Pt表面的顶位2.Oxygen优先吸附在Cu3Pt(111)表面Cu原子间的空心位3.CO(orOa)在合金表面的吸附能比两种纯金属表面的吸附能低。4.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。5.Thephysicaloriginsoftheresult实例5.StudyoftheEffectofAlloyingontheSurfaceReactivityofCatalysts实例6.InvestigationonIII-VNitrides彰化師範大學碩士论文（顏勝宏）Vergard’sLaw实例7.SurfaceCorrosionStudiesofIron-ChromiumStainlessSteelsChem.Phys.Lett.,(2004)383,549-554.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-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.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,an