文档介绍：lammps和ovito简介AtomicdiffusionSurface,interface,defectCrystalgrowth,SolidphasetransitionMelting,solidification,amorphousformationMechanicalpropertiesPhonon,:Lennard-Jones、MorseMultiplebodypotentialEAM、Finnis-Sinclair,ExtendedFSSMA-TB、SmoothedSMA-TBJohnson、Mishin、Zhou……ConsidertheangleeffectMEAM/2NN-MEAMStillinger-Weber、TersoffBond-Orderpotential二、Lammps软件的基本介绍Lammps?Large-scaleAtomic/MolecularMassivelyParallelSimulatorAdvantage:?Freeopensourcecode;ordingtoneedtoexpandthecalculationprocess(C++)?Simulatethesolid,liquid,gasstate?Simulatemillionsofparticles?reation:(Command:read_data,lattice,create-atoms,delete,replicate)ReadtheatomfromthefileCreatesanatominoneormorelatticesDelete,copy,replaceOutput:(Command:dump,restart)Theposition,speed,acceleration,energy,:Latticestructure:FCC,4atoms/cellLatticeconstant:?Construct6×6×6supercellcells,864atoms,lx=ly=lz=?VisualizationofAtomicStructures:OvitoOvitointerface输出数据文件StepTemperaturePotentialenergyTotalenergyPressureVolumeScriptfileCalculationresultanalysisGlasstransitiontemperature:Tg~1000KpHCT???eV/atom—J/molp~0,H=U+pV~UMeansquaredisplacement(MSD):Forbinaryalloys,theself-'slaw,theinterdiffusioncoefficientis:Dalloy=xBDA+xADB