Abriefintroductiontosimulationandvisualizationsoftware—LAMMPS、、、WhatisLammps?、Howtousevisualizationsoftware—OVITO?ReportcontentAtomicdiffusionSurface,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,reation:(Command:read_data,lattice,create-atoms,delete,replicate)ReadtheatomfromthefileCreatesanatominoneormorelatticesDelete,copy,replaceOutput:(Command:dump,restart)Theposition,speed,acceleration,energy,:Latticestructure:FCC,4atoms/cellLatticeconstant:ÅConstruct6×6×6supercellcells,864atoms,lx=ly=lz=ÅVisualizationofAtomicStructures:OvitoOvitointerface输出数据文件StepTemperaturePotentialenergyTotalenergyPressureVolumeScriptfileCalculationresultanalysisGlasstransitiontemperature:Tg~1000KeV/atom—J/molp~0,H=U+pV~U
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