中科大 Materials Studio 培訓(xùn)教程 1（包你學會）

計算機越來越廉價，功能卻越來越強大。試驗費用趨向于越來越昂貴〔時間和金錢〕。如果計算機模擬能在某種程度上提供足夠的進度，會比真實的試驗節(jié)省費用。解釋實驗結(jié)果。引言：Wien2K,Gaussian，VASP,MaterialStudio….計

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學MaterialStudio的特點：采用效勞器/客戶機模式的軟件環(huán)境，Microsoft標準用戶界面，不需要登錄效勞器。HttpGatewayFtpXP,2000,2003,Vista,2008第一章MaterialStudio簡介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.能夠容易地創(chuàng)立并研究分子模型或材料結(jié)構(gòu)，使用極好的制圖能力來顯示結(jié)果。與其它標準PC軟件整合的工具使得容易共享這些數(shù)據(jù)Origin,Matlab…。采用材料模擬中領(lǐng)先的十分有效并廣泛應(yīng)用的模擬方法〔LDA,GGA〕。可模擬的內(nèi)容：催化劑、聚合物、固體化學、結(jié)晶學、晶粉衍射以及材料特性等。主要模塊：Visualizer建模模塊AmorphousCellBlendsCASTEPConformersDMol3DPDDiscoverEquilibriaForciteGULPMesoDynMorphologyOnetepPolymorphQMERAReflexSynthiaVAMPGaussian計算和分析模塊Visualizer:圖形化計算模型的構(gòu)建模塊晶胞，分子，晶體外表，納米結(jié)構(gòu)，聚合物構(gòu)建計算的模型銳鈦礦TiO2TiO2(111)Pt(110)-CO(2x1)碳納米管TiO2納米棒AmorphousCell：用于對無定形材料的性質(zhì)研究應(yīng)用實例：InvestigationofNewPolymerElectrolytesTaskistoidentifyandratenewpolymerstructuresusingmoleculardynamicssimulationstoestimatetherateofdiffusionoflithiumcationsthroughapolymermatrix。J.ElectrochemSoc.,142,(1995)1859CASTEP模塊CambridgeSerialTotalEnergyPackage)先進的量子力學程序，廣泛應(yīng)用于陶瓷、半導(dǎo)體以及金屬等多種材料?？裳芯浚壕w材料的性質(zhì)〔半導(dǎo)體、陶瓷、金屬、分子篩等〕、外表和外表重構(gòu)的性質(zhì)、外表化學、電子結(jié)構(gòu)〔能帶及態(tài)密度、聲子譜〕、晶體的光學性質(zhì)、點缺陷性質(zhì)〔如空位、間隙或取代摻雜〕、擴展缺陷〔晶粒間界、位錯〕、成分無序等。可顯示體系的三維電荷密度及波函數(shù)、模擬STM圖像、計算電荷差分密度。MS4.0版本起可計算固體材料的紅外光譜和磁性體系。ComputeEllinghamdiagrams,plotsofthestandardfreeenergyofreaction(DG°)vstemperature.實例1.AbinitioThermodynamicsofOxidePhaseStability,RuO2很穩(wěn)定，而RhO2Rh2O3at750oCComp.Mat.Sci.33,83(2005).實例2.CrystalstructuredeterminationfromconventionalX-raypowderdiffractiondataofpolycrystallinematerialsJ.Chem.Phys.2000,113,7756-7764.OptimizationofatomiccoordinatesbyDFTcalculationsusingDMol3orCASTEP實例3.ManipulationofCarbonNanotubesusingNitrogenImpuritiesPhysicalReviewLetters,91,(2003)105502thechargedensity實例4.OxygenManipulationoftheStructuralandOptoelectronicPropertiesofSiliconNanodotsPhysicaStatusSolidi(A)

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

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

94,2130(2003Phys.Rev.B,2003,67,245404實例5.UnderstandingtheProperties(structural,mechanical,vibrational,andelectronic)ofCarbonandBoron-nitrideNanotubesJ.Chem.Phys.,2001,115(11),5272-5277TheCASTEPsimulationsresultedinthefollowing:CO優(yōu)先吸附在Pt外表的頂位Oxygen優(yōu)先吸附在Cu3Pt(111)外表Cu原子間的空心位CO(orOa)在合金外表的吸附能比兩種純金屬外表的吸附能低。合金外表上CO氧化的勢壘比在純金屬外表低.說明Cu3Pt可能是比PtorCu更好的催化劑。Thephysicaloriginsoftheresult實例6.StudyoftheEffectofAlloyingontheSurfaceReactivityofCatalysts實例7.InvestigationonIII-VNitrides彰化師範大學碩士論文〔顏勝宏〕Vergard’sLaw實例8.SurfaceCorrosionStudiesofIron-ChromiumStainlessSteelsChem.Phys.Lett.,(2004)383,549-554.實例9.N摻雜TiO2光學性質(zhì)的計算：獨特的密度泛函〔DFT〕量子力學程序，是唯一可以模擬氣相、溶液、外表及固體等過程及性質(zhì)的商業(yè)化量子力學程序，應(yīng)用于化學、材料、化工、固體物理等許多領(lǐng)域?？捎糜谘芯烤啻呋⒍嘞啻呋?、半導(dǎo)體、分子反響等，也可預(yù)測諸如溶解度、蒸氣壓、配分函數(shù)、溶解熱、混合熱等性質(zhì)?？捎嬎隳軒ЫY(jié)構(gòu)、態(tài)密度?；趦?nèi)坐標的算法強健高效，支持并行計算。MS4.0版本中參加了更方便的自旋極化設(shè)置，可用于計算磁性體系。DMol3模塊

ChemicalPhysicsLetters,395,7-11.實例1.Metal-NanotubeInteractionsBindingEnergiesandWettingPropertiesAn(8,0)SWNTonmetalsurfaces:(a)Au(100);(b)Pd(111);(c)Pt(111).Eb(Pt)>Eb(Pd)>Eb(Au)實例2.HydrogenStorageForFuelCells-ADensityFunctionalTheoryStudyofHydrogenAdsorptiononAluminiumClustersPhys.Chem.Chem.Phys.,1999,1,13-21ElectrondensityofAl13Hisomers實例3.AtomisticModelingofChemicalVaporDeposition(CVD):SiliconOxynitride實例4.UnderstandingtheNitrogenDioxideSensingMechanismofTinDioxideNanoribbonsNanoLetters,2003,3(8),102MolecularmodelofaSnO2nanoribbon,showingitsexposedsurfacesandedges.實例五、ActivityofLanthanum-basedCatalystsatTheDowChemicalCompanyJ.Phys.Chem.B,2005,109,11634-1164.MesoDyn模塊

MesoDyn是一個介等尺度動力學方法，用于研究跨越長時間過程的大體系。此方法使用源自化學組分梯度和朗文噪音的組分密度場方法。體系的微相別離、膠束和自組裝過程都可以使用MesoDyn程序進行研究。在固定幾何結(jié)構(gòu)的剪應(yīng)力和受限影響都可以進行研究。MesoDyn的應(yīng)用包括：涂料，化裝品，混合聚合材料，外表溶劑，復(fù)雜藥物傳輸以及其它領(lǐng)域。實例.MesoscaleModelingofLatexSeedFormationONETEP模塊：

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:從分子結(jié)構(gòu)出發(fā)預(yù)測一個給定化合物的可能的晶型。多型性是化合物結(jié)晶成化學相同但