中科大 Materials Studio 培訓(xùn)教程 1（包你學(xué)會(huì)）

計(jì)算機(jī)越來(lái)越廉價(jià)，功能卻越來(lái)越強(qiáng)大。試驗(yàn)費(fèi)用趨向于越來(lái)越昂貴〔時(shí)間和金錢〕。如果計(jì)算機(jī)模擬能在某種程度上提供足夠的進(jìn)度，會(huì)比真實(shí)的試驗(yàn)節(jié)省費(fèi)用。解釋實(shí)驗(yàn)結(jié)果。引言：Wien2K,Gaussian，VASP,MaterialStudio….計(jì)

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學(xué)MaterialStudio的特點(diǎn)：采用效勞器/客戶機(jī)模式的軟件環(huán)境，Microsoft標(biāo)準(zhǔn)用戶界面，不需要登錄效勞器。HttpGatewayFtpXP,2000,2003,Vista,2008第一章MaterialStudio簡(jiǎn)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(lái)顯示結(jié)果。與其它標(biāo)準(zhǔn)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〕?？赡M的內(nèi)容：催化劑、聚合物、固體化學(xué)、結(jié)晶學(xué)、晶粉衍射以及材料特性等。主要模塊：Visualizer建模模塊AmorphousCellBlendsCASTEPConformersDMol3DPDDiscoverEquilibriaForciteGULPMesoDynMorphologyOnetepPolymorphQMERAReflexSynthiaVAMPGaussian計(jì)算和分析模塊Visualizer:圖形化計(jì)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(jì)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(duì)無(wú)定形材料的性質(zhì)研究應(yīng)用實(shí)例：InvestigationofNewPolymerElectrolytesTaskistoidentifyandratenewpolymerstructuresusingmoleculardynamicssimulationstoestimatetherateofdiffusionoflithiumcationsthroughapolymermatrix。J.ElectrochemSoc.,142,(1995)1859CASTEP模塊CambridgeSerialTotalEnergyPackage)先進(jìn)的量子力學(xué)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(xué)、電子結(jié)構(gòu)〔能帶及態(tài)密度、聲子譜〕、晶體的光學(xué)性質(zhì)、點(diǎn)缺陷性質(zhì)〔如空位、間隙或取代摻雜〕、擴(kuò)展缺陷〔晶粒間界、位錯(cuò)〕、成分無(wú)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(jì)算電荷差分密度。MS4.0版本起可計(jì)算固體材料的紅外光譜和磁性體系。ComputeEllinghamdiagrams,plotsofthestandardfreeenergyofreaction(DG°)vstemperature.實(shí)例1.AbinitioThermodynamicsofOxidePhaseStability,RuO2很穩(wěn)定，而RhO2Rh2O3at750oCComp.Mat.Sci.33,83(2005).實(shí)例2.CrystalstructuredeterminationfromconventionalX-raypowderdiffractiondataofpolycrystallinematerialsJ.Chem.Phys.2000,113,7756-7764.OptimizationofatomiccoordinatesbyDFTcalculationsusingDMol3orCASTEP實(shí)例3.ManipulationofCarbonNanotubesusingNitrogenImpuritiesPhysicalReviewLetters,91,(2003)105502thechargedensity實(shí)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(shí)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(shì)壘比在純金屬外表低.說(shuō)明Cu3Pt可能是比PtorCu更好的催化劑。Thephysicaloriginsoftheresult實(shí)例6.StudyoftheEffectofAlloyingontheSurfaceReactivityofCatalysts實(shí)例7.InvestigationonIII-VNitrides彰化師範(fàn)大學(xué)碩士論文〔顏勝宏〕Vergard’sLaw實(shí)例8.SurfaceCorrosionStudiesofIron-ChromiumStainlessSteelsChem.Phys.Lett.,(2004)383,549-554.實(shí)例9.N摻雜TiO2光學(xué)性質(zhì)的計(jì)算：獨(dú)特的密度泛函〔DFT〕量子力學(xué)程序，是唯一可以模擬氣相、溶液、外表及固體等過(guò)程及性質(zhì)的商業(yè)化量子力學(xué)程序，應(yīng)用于化學(xué)、材料、化工、固體物理等許多領(lǐng)域?？捎糜谘芯烤啻呋?、多相催化、半導(dǎo)體、分子反響等，也可預(yù)測(cè)諸如溶解度、蒸氣壓、配分函數(shù)、溶解熱、混合熱等性質(zhì)?？捎?jì)算能帶結(jié)構(gòu)、態(tài)密度?；趦?nèi)坐標(biāo)的算法強(qiáng)健高效，支持并行計(jì)算。MS4.0版本中參加了更方便的自旋極化設(shè)置，可用于計(jì)算磁性體系。DMol3模塊

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

MesoDyn是一個(gè)介等尺度動(dòng)力學(xué)方法，用于研究跨越長(zhǎng)時(shí)間過(guò)程的大體系。此方法使用源自化學(xué)組分梯度和朗文噪音的組分密度場(chǎng)方法。體系的微相別離、膠束和自組裝過(guò)程都可以使用MesoDyn程序進(jìn)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(jìn)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(shí)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(cè)一個(gè)給定化合物的可能的晶型。多型性是化合物結(jié)晶成化學(xué)相同但