lammps和ovito简介_精品文档.ppt

lammps和ovito简介_精品文档.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