lammps和ovito简介学习教程.pptx

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1、1、Introductiontomoleculardynamics.2、WhatisLammps?3、CommandsofLammps.4、HowtousevisualizationsoftwareOVITO?Reportcontent第1页/共15页AtomicdiffusionSurface,interface,defectCrystalgrowth,SolidphasetransitionMelting,solidification,amorphousformationMechanicalpropertiesPhonon,thermodynamicproperties1.Theappli

2、cationofMDReportcontent第2页/共15页2.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第3页/共15页二、Lammps软件的基本介绍Lammps？Large-s

3、caleAtomic/MolecularMassivelyParallelSimulatorAdvantage：uFreeopensourcecode;canbemodifiedaccordingtoneedtoexpandthecalculationprocess（C+）uSimulatethesolid,liquid,gasstateuSimulatemillionsofparticlesuConvenientparallelcomputing第4页/共15页Atomiccreation：(Command：read_data,lattice,create-atoms,delete,repl

4、icate)ReadtheatomfromthefileCreatesanatominoneormorelatticesDelete,copy,replaceOutput：(Command：dump,restart)The position,speed,acceleration,energy,pressure of theatom第5页/共15页4.LAMMPS exampleSimulationofSolidificationofCubyEAMPotentialCu：Latticestructure：FCC，4atoms/cellLatticeconstant：3.615Construct6

5、66supercellcells,864atoms，lx=ly=lz=21.69第6页/共15页VisualizationofAtomicStructures：OvitoOvitointerface第7页/共15页输出数据文件StepTemperaturePotentialenergyTotalenergyPressureVolumeScriptfileCalculationresultanalysis第8页/共15页Glasstransitiontemperature：Tg1000KeV/atomJ/molp0,H=U+pV U第9页/共15页Meansquaredisplacement(M

6、SD):Forbinaryalloys,theself-diffusioncoefficientDAandDBareobtainedfromtheslopeoftheMSD.AccordingtoDarkenslaw,theinterdiffusioncoefficientis：Dalloy=xBDA+xADB第10页/共15页第11页/共15页PDF:Thesecondpeaksplitsintotwopeaks,usuallyasignofamorphousformation第12页/共15页Simulationprocess：EnterthefileRunOutputresultsVisualizationResultanalysisLammps-themainpartofthefile1.Initialization2.Atomdefinition3.Setting4.RunasimulationOVITO第13页/共15页第14页/共15页谢谢您的观看！第15页/共15页