Towards multiscale material modeling via computer simulations · Generic Embedded Atom Method...

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Igor Stanković Towards multiscale material modeling via computer simulations

Transcript of Towards multiscale material modeling via computer simulations · Generic Embedded Atom Method...

Page 1: Towards multiscale material modeling via computer simulations · Generic Embedded Atom Method (GEAM): ab initio motivated many-particle method generic - reproduces main properties

IgorStanković

Towardsmultiscalematerialmodelingviacomputersimulations

Page 2: Towards multiscale material modeling via computer simulations · Generic Embedded Atom Method (GEAM): ab initio motivated many-particle method generic - reproduces main properties

multiscalematerialmodelling;genericmodelformetals

simulationsofdryfrictioninmetals

simulationsoftheflowinporousmedia

outlook

Towardsmultiscalematerialmodelingviacomputersimulations

OUTLINE

Page 3: Towards multiscale material modeling via computer simulations · Generic Embedded Atom Method (GEAM): ab initio motivated many-particle method generic - reproduces main properties

Towardsmultiscalematerialmodelingviacomputersimulations

measurement

visco-elasticmodels

moleculardynamicssimulations

Page 4: Towards multiscale material modeling via computer simulations · Generic Embedded Atom Method (GEAM): ab initio motivated many-particle method generic - reproduces main properties

GenericEmbeddedAtomMethod(GEAM):

  abinitiomotivatedmany-particlemethod  generic-reproducesmainpropertiesofanumberofrealmetals(Cu,Ni,Ag,Au,Pt,Pd)

  controlledbyasetofbasicmodelparameters  computationallyefficient

Towardsmultiscalematerialmodelingviacomputersimulations

Page 5: Towards multiscale material modeling via computer simulations · Generic Embedded Atom Method (GEAM): ab initio motivated many-particle method generic - reproduces main properties

lokalna gustina

Paulijev princip

van der Waals

molekuli, atomi metali, poluprovodnici

Towardsmultiscalematerialmodelingviacomputersimulations

Page 6: Towards multiscale material modeling via computer simulations · Generic Embedded Atom Method (GEAM): ab initio motivated many-particle method generic - reproduces main properties

Metod molekularne dinamike

potencijalna energija

kinetička energija

temperatura

pritisak

koeficijent difuzije

Towardsmultiscalematerialmodelingviacomputersimulations

Page 7: Towards multiscale material modeling via computer simulations · Generic Embedded Atom Method (GEAM): ab initio motivated many-particle method generic - reproduces main properties

planar graph angular distribution of next neighbors

comm

on neighbor analysis

Towardsmultiscalematerialmodelingviacomputersimulations

Common neighbour structure analysis

Page 8: Towards multiscale material modeling via computer simulations · Generic Embedded Atom Method (GEAM): ab initio motivated many-particle method generic - reproduces main properties

FCC-BCC-FCC transformation under shear

Towardsmultiscalematerialmodelingviacomputersimulations

Page 9: Towards multiscale material modeling via computer simulations · Generic Embedded Atom Method (GEAM): ab initio motivated many-particle method generic - reproduces main properties

f=-PdV-sdT

df=-PααdVα

Fbcc-Ffcc=(Ubcc-Ufcc)-T(Sbcc-Sfcc)

FCC-BCC-FCC transformation under shear

Towardsmultiscalematerialmodelingviacomputersimulations

Page 10: Towards multiscale material modeling via computer simulations · Generic Embedded Atom Method (GEAM): ab initio motivated many-particle method generic - reproduces main properties

Mechanical mixing in sliding contact

Towardsmultiscalematerialmodelingviacomputersimulations

Page 11: Towards multiscale material modeling via computer simulations · Generic Embedded Atom Method (GEAM): ab initio motivated many-particle method generic - reproduces main properties

Mechanical mixing in sliding contact

Towardsmultiscalematerialmodelingviacomputersimulations

Page 12: Towards multiscale material modeling via computer simulations · Generic Embedded Atom Method (GEAM): ab initio motivated many-particle method generic - reproduces main properties

fromnanoscaletomacroscale: flowinporousmedia

...ormaybenano-particleaglomerationanddeposition

Page 13: Towards multiscale material modeling via computer simulations · Generic Embedded Atom Method (GEAM): ab initio motivated many-particle method generic - reproduces main properties

structuraltransformationduetothecombinedeffectoftemperatureandpressure

frictionstressfallswithtemperature

mechanicalalloyingatslidinginterface

embeddedatomspongesandevolutionofmetallicfoamwalls

transportofreacting/agglomeratingparticlesinporousmedia

Towardsmultiscalematerialmodelingviacomputersimulations


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