lammps和ovito简介_精品文档PPT文件格式下载.ppt
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AbriefintroductiontosimulationandvisualizationsoftwareLAMMPS、OVITO2017.10.201、Introductiontomoleculardynamics.2、WhatisLammps?
@#@3、CommandsofLammps.4、HowtousevisualizationsoftwareOVITO?
@#@ReportcontentAtomicdiffusionSurface,interface,defectCrystalgrowth,SolidphasetransitionMelting,solidification,amorphousformationMechanicalpropertiesPhonon,thermodynamicproperties1.TheapplicationofMDReportcontent2.MDPotentialfunctionPairpotential:
@#@Lennard-Jones、MorseMultiplebodypotentialEAM、Finnis-Sinclair,ExtendedFSSMA-TB、SmoothedSMA-TBJohnson、Mishin、ZhouConsidertheangleeffectMEAM/2NN-MEAMStillinger-Weber、TersoffBond-Orderpotential二、Lammps软件的基本介绍Lammps?
@#@Large-scaleAtomic/MolecularMassivelyParallelSimulatorAdvantage:
@#@uFreeopensourcecode;@#@canbemodifiedaccordingtoneedtoexpandthecalculationprocess(C+)uSimulatethesolid,liquid,gasstateuSimulatemillionsofparticlesuConvenientparallelcomputingAtomiccreation:
@#@(Command:
@#@read_data,lattice,create-atoms,delete,replicate)ReadtheatomfromthefileCreatesanatominoneormorelatticesDelete,copy,replaceOutput:
@#@(Command:
@#@dump,restart)Theposition,speed,acceleration,energy,pressureoftheatom4.LAMMPSexampleSimulationofSolidificationofCubyEAMPotentialCu:
@#@Latticestructure:
@#@FCC,4atoms/cellLatticeconstant:
@#@3.615Construct666supercellcells,864atoms,lx=ly=lz=21.69VisualizationofAtomicStructures:
@#@OvitoOvitointerface输出数据文件StepTemperaturePotentialenergyTotalenergyPressureVolumeScriptfileCalculationresultanalysisGlasstransitiontemperature:
@#@Tg1000KeV/atomJ/molp0,H=U+pVUMeansquaredisplacement(MSD):
@#@Forbinaryalloys,theself-diffusioncoefficientDAandDBareobtainedfromtheslopeoftheMSD.AccordingtoDarkenslaw,theinterdiffusioncoefficientis:
@#@Dalloy=xBDA+xADBPDF:
@#@Thesecondpeaksplitsintotwopeaks,usuallyasignofamorphousformationSimulationprocess:
@#@EnterthefileRunOutputresultsVisualizationResultanalysisLammps-themainpartofthefile1.Initialization2.Atomdefinition3.Setting4.RunasimulationOVITO