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1、lammpslammps和和ovitoovito简介简介1、Introductiontomoleculardynamics.2、WhatisLammps?3、CommandsofLammps.4、HowtousevisualizationsoftwareOVITO?ReportcontentAtomicdiffusionSurface,interface,defectCrystalgrowth, SolidphasetransitionMelting,solidification,amorphousformationMechanicalpropertiesPhonon,thermodynami
2、cproperties1.TheapplicationofMDReportcontent2. MD PotentialfunctionPairpotential : Lennard-Jones、MorseMultiple body potentialEAM、Finnis-Sinclair, Extended FSSMA-TB、Smoothed SMA-TBJohnson、Mishin、Zhou ConsidertheangleeffectMEAM / 2NN-MEAM Stillinger-Weber、TersoffBond-Order potential二、Lammps软件的基本介绍Lamm
3、ps？Large-scaleAtomic/MolecularMassivelyParallelSimulatorAdvantage：uFreeopensourcecode;canbemodifiedaccordingtoneedtoexpandthecalculationprocess（C+）uSimulatethesolid,liquid,gasstateuSimulatemillionsofparticlesuConvenientparallelcomputingAtomiccreation：(Command ： read_data, lattice, create-atoms, dele
4、te,replicate)ReadtheatomfromthefileCreatesanatominoneormorelatticesDelete,copy,replaceOutput：(Command：dump,restart)The position, speed, acceleration, energy, pressure of theatom4. LAMMPS exampleSimulationofSolidificationofCubyEAMPotentialCu：Latticestructure：FCC，4atoms/cellLatticeconstant：3.615Constr
5、uct666supercellcells,864atoms，lx =ly =lz =21.69VisualizationofAtomicStructures：OvitoOvitointerface输出数据文件StepTemperaturePotentialenergyTotalenergyPressureVolumeScriptfileCalculationresultanalysisGlasstransitiontemperature：Tg1000KeV/atomJ/molp0,H =U+pV UMeansquaredisplacement(MSD):Forbinaryalloys,thes
6、elf-diffusioncoefficientDAandDBareobtainedfromtheslopeoftheMSD.AccordingtoDarkenslaw,theinterdiffusioncoefficientis：Dalloy=xBDA+xADBPDF:Thesecondpeaksplitsintotwopeaks,usuallyasignofamorphousformationSimulationprocess：EnterthefileRunOutputresultsVisualizationResultanalysisLammps-themainpartofthefile1.Initialization2.Atomdefinition3.Setting4.RunasimulationOVITO结束结束
