nach oben

Erschienen in:

2015 | OriginalPaper | Buchkapitel

15. Molecular Dynamics Simulations of Plastic Damage in Metals

verfasst von : Shijing Lu, Dong Li, Donald W. Brenner

Erschienen in: Handbook of Damage Mechanics

Verlag: Springer New York

Einloggen

Aktivieren Sie unsere intelligente Suche, um passende Fachinhalte oder Patente zu finden.

search-config

KI-gestützte Suche

Aus

Abstract

Presented in this chapter is an overview of molecular dynamics simulation (MDS) as applied to modeling damage in metals. This is followed by some examples that illustrate how this technique is being used in the engineering community to help understand how new materials can be made that have targeted mechanical properties.

Sie haben noch keine Lizenz? Dann Informieren Sie sich jetzt über unsere Produkte:

Springer Professional "Wirtschaft+Technik"

Online-Abonnement

Mit Springer Professional "Wirtschaft+Technik" erhalten Sie Zugriff auf:

über 102.000 Bücher
über 537 Zeitschriften

aus folgenden Fachgebieten:

Automobil + Motoren
Bauwesen + Immobilien
Business IT + Informatik
Elektrotechnik + Elektronik
Energie + Nachhaltigkeit
Finance + Banking
Management + Führung
Marketing + Vertrieb
Maschinenbau + Werkstoffe
Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

Jetzt informieren

Springer Professional "Technik"

Online-Abonnement

Mit Springer Professional "Technik" erhalten Sie Zugriff auf:

über 67.000 Bücher
über 390 Zeitschriften

aus folgenden Fachgebieten:

Automobil + Motoren
Bauwesen + Immobilien
Business IT + Informatik
Elektrotechnik + Elektronik
Energie + Nachhaltigkeit
Maschinenbau + Werkstoffe

Jetzt Wissensvorsprung sichern!

Jetzt informieren

Vorheriges Kapitel Microstructural Behavior and Fracture in Crystalline Materials: Overview

Nächstes Kapitel Numerical Applications in Damage Induced Anisotropy Damage induced anisotropy in Low-Cycle Fatigue Low-cycle fatigue (LCF) Modeling for Metals

G.J. Ackland, Two-band second moment model for transition metals and alloys. J. Nucl. Mater. 351(1–3), 20–27 (2006)CrossRef

B.J. Alder, T.E. Wainwright, Phase transition for a hard sphere system. J. Chem. Phys. 27(5), 1208 (1957)CrossRef

M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids (Oxford University Press, New York, 1989) ISBN-10: 0198556454

J. Behler, Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations. Phys. Chem. Chem Phy. PCCP 13(40), 17930–17955 (2011)CrossRef

H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, A. DiNola, J.R. Haak, Molecular dynamics with coupling to an external bath. J. Chem. Phys. 81(8), 3684 (1984)CrossRef

G.P. Berman, F.M. Izrailev, The Fermi-Pasta-Ulam problem: fifty years of progress. Chaos. (Woodbury) 15(1), 15104 (2005)MathSciNetCrossRef

D.W. Brenner, The art and science of an analytic potential. Phys. Status Solidi B 217(1), 23–40 (2000)CrossRef

D.W. Brenner, Challenges to marrying atomic and continuum modeling of materials. Curr. Opinion Solid State Mater. Sci. 17(6), 257–262 (2013)CrossRef

D.W. Brenner and B.J. Garrison, Gas-Surface Reactions: Molecular Dynamics Simulations of Real Systems, in Adv. Chem. Phys, (Wiley, New York, K.P. Lawley, Ed.) Vol. 76, pp. 281–333 (1989)

D.W. Brenner, O.A. Shenderova, D.A. Areshkin, Quantum-based analytic interatomic forces and materials simulation. Rev. Comput. Chem. 12, 207–239 (1998)CrossRef

E.M. Bringa et al., Ultrahigh strength in nanocrystalline materials under shock loading. Science (New York) 309(5742), 1838–1841 (2005)CrossRef

J.W. Cahn, J.E. Taylor, A unified approach to motion of grain boundaries, relative tangential translation along grain boundaries, and grain rotation. Acta Mater. 52(16), 4887–4898 (2004)CrossRef

J.W. Cahn, Y. Mishin, A. Suzuki, Coupling grain boundary motion to shear deformation. Acta Mater. 54(19), 4953–4975 (2006)CrossRef

R. Car, M. Parrinello, Unified approach for molecular dynamics and density-functional theory. Phys. Rev. Lett. 55(22), 2471–2474 (1985)

J.W. Crill, X. Ji, D.L. Irving, D.W. Brenner, C.W. Padgett, Atomic and multi-scale modeling of non-equilibrium dynamics at metal–metal contacts. Model. Simul. Mater. Sci. Eng. 18(3), 034001 (2010)CrossRef

J. D. Schall, C.W. Padgett, D.W. Brenner, Ad hoc continuum-atomistic thermostat for modeling heat flow in molecular dynamics simulations. Mol. Simul. 31(4), 283–288 (2005)CrossRef

M. Daw, M. Baskes, Embedded-atom method: derivation and application to impurities, surfaces, and other defects in metals. Phys. Rev. B 29(12), 6443–6453 (1984)CrossRef

M.S. Daw, S.M. Foiles, M.I. Baskes, The EAM is reviewed in: mater. Sci. Rep. 9, 251 (1993)CrossRef

P. Derlet, A. Hasnaoui, H. Van Swygenhoven, Atomistic simulations as guidance to experiments. Scr. Mater. 49(7), 629–635 (2003)CrossRef

A. Dongare, A. Rajendran, B. LaMattina, M. Zikry, D. Brenner, Atomic scale simulations of ductile failure micromechanisms in nanocrystalline Cu at high strain rates. Phys. Rev. B 80(10), 104108 (2009)CrossRef

A.M. Dongare, A.M. Rajendran, B. LaMattina, M.A. Zikry, D.W. Brenner, Atomic scale studies of spall behavior in nanocrystalline Cu. J. Appl. Phys. 108(11), 113518 (2010)CrossRef

A.M. Dongare et al., An angular-dependent embedded atom method (A-EAM) interatomic potential to model thermodynamic and mechanical behavior of Al/Si composite materials. Model. Simul. Mater. Sci. Eng. 20(3), 035007 (2012)CrossRef

S.L. Dudarev, P.M. Derlet, A ‘magnetic’ interatomic potential for molecular dynamics simulations. J. Phys. Condens. Matter 17(44), 7097–7118 (2005)CrossRef

V. Duin, C.T. Adri, S. Dasgupta, F. Lorant, W.A. Goddard, ReaxFF: a reactive force field for hydrocarbons. J. Phys. Chem. A 105(41), 9396–9409 (2001)CrossRef

V. Dupont, T.C. Germann, Strain rate and orientation dependencies of the strength of single crystalline copper under compression. Phys. Rev. B 86(13), 134111 (2012)CrossRef

F. Ercolessi, J.B. Adams, Interatomic potentials from first-principles calculations: the force-matching method. Europhys. Lett. (EPL) 26(8), 583–588 (1994)CrossRef

F. Ercolessi, E. Tosatti, M. Parrinello, Au (100) surface reconstruction. Phys. Rev. Lett. 57(6), 719–722 (1986)CrossRef

D. Farkas, W.A. Curtin, Plastic deformation mechanisms in nanocrystalline columnar grain structures. Mater. Sci. Eng. A 412(1–2), 316–322 (2005)CrossRef

D. Farkas, H. Van Swygenhoven, P. Derlet, Intergranular fracture in nanocrystalline metals. Phys. Rev. B 66(6), 060101 (2002)CrossRef

M.W. Finnis, J.E. Sinclair, A simple empirical N -body potential for transition metals. Philos. Mag. A 50(1), 45–55 (1984)CrossRef

M. Furtkamp, G. Gottstein, D.A. Molodov, V.N. Semenov, L.S. Shvindlerman, Grain boundary migration in Fe–3.5 % Si bicrystals with [001] tilt boundaries. Acta Mater. 46(12), 4103–4110 (1998)CrossRef

J.D. Gale, A.L. Rohl, The general utility lattice program (GULP). Mol. Simul. 29(5), 291–341 (2003)CrossRefMATH

J. Gibson, A. Goland, M. Milgram, G. Vineyard, Dynamics of radiation damage. Phys. Rev. 120(4), 1229–1253 (1960)CrossRef

R.B.N. Godiksen, S. Schmidt, D. Juul Jensen, Molecular dynamics simulations of grain boundary migration during recrystallization employing tilt and twist dislocation boundaries to provide the driving pressure. Model. Simul. Mater. Sci. Eng. 16(6), 065002 (2008)CrossRef

T. Gorkaya, D.A. Molodov, G. Gottstein, Stress-driven migration of symmetrical 〈100〉 tilt grain boundaries in Al bicrystals. Acta Mater. 57(18), 5396–5405 (2009)CrossRef

G. Gottstein, D.A. Molodov, Grain boundary migration in metals: recent developments. Inter. Sci. 22, 7–22 (1998)

G. Gottstein, L.S. Shvindlerman, Grain Boundary Migration in Metals: Thermodynamics, Kinetics, Applications. Materials Science & Technology, 2nd edn. (CRC Press, Boca Rotan, 2009)CrossRef

A.J. Haslam et al., Effects of grain growth on grain-boundary diffusion creep by molecular-dynamics simulation. Acta Mater. 52(7), 1971–1987 (2004)CrossRef

B. Hess, B. Thijsse, E. Van der Giessen, Molecular dynamics study of dislocation nucleation from a crack tip. Phys. Rev. B 71(5), 054111 (2005)CrossRef

J. Hirschfelder, H. Eyring, B. Topley, Reactions involving hydrogen molecules and atoms. J. Chem. Phys. 4(3), 170 (1936)CrossRef

B.L. Holian, P.S. Lomdahl, Plasticity induced by shock waves in nonequilibrium molecular-dynamics simulations. Science 280(5372), 2085–2088 (1998)

J.D. Honeycutt, H.C. Andersen, Molecular dynamics study of melting and freezing of small Lennard-Jones clusters. J. Phys. Chem. 91(19), 4950–4963 (1987)CrossRef

Y. Huang, F.J. Humphreys, Subgrain growth and low angle boundary mobility in aluminium crystals of orientation {110}〈001〉. Acta Mater. 48(8), 2017–2030 (2000)CrossRef

D.L. Irving, C.W. Padgett, D.W. Brenner, Coupled molecular dynamics/continuum simulations of Joule heating and melting of isolated copper–aluminum asperity contacts. Model. Simul. Mater. Sci. Eng. 17(1), 015004 (2009a)CrossRef

D.L. Irving, C.W. Padgett, J.W. Mintmire, D.W. Brenner, Multiscale modeling of metal–metal contact dynamics under high electromagnetic stress: timescales and mechanisms for joule melting of Al–Cu asperities. IEEE Trans. Magn. 45(1), 331–335 (2009b)CrossRef

K. Jacobsen, J. Norskov, M. Puska, Interatomic interactions in the effective-medium theory. Phys. Rev. B 35(14), 7423–7442 (1987)CrossRef

S. Jang, Y. Purohit, D.L. Irving et al., Influence of Pb segregation on the deformation of nanocrystalline Al: insights from molecular simulations. Acta Mater. 56(17), 4750–4761 (2008a)CrossRef

S. Jang, Y. Purohit, D. Irving et al., Molecular dynamics simulations of deformation in nanocrystalline Al–Pb alloys. Mater. Sci. Eng. A 493(1–2), 53–57 (2008b)CrossRef

K.G.F. Janssens et al., Computing the mobility of grain boundaries. Nat. Mater. 5(2), 124–127 (2006)CrossRef

K.V. Jose, N.A. Jovan, J. Behler, Construction of high-dimensional neural network potentials using environment-dependent atom pairs. J. Chem. Phys. 136(19), 194111 (2012)CrossRef

K. Kadau, T.C. Germann, P.S. Lomdahl, B.L. Holian, Microscopic view of structural phase transitions induced by shock waves. Science (New York) 296(5573), 1681–1684 (2002)CrossRef

C. Kelchner, S. Plimpton, J. Hamilton, Dislocation nucleation and defect structure during surface indentation. Phys. Rev. B 58(17), 11085–11088 (1998)CrossRef

B.-J. Lee, M. Baskes, Second nearest-neighbor modified embedded-atom-method potential. Phys. Rev. B 62(13), 8564–8567 (2000)CrossRef

J. Li, AtomEye: an efficient atomistic configuration viewer. Model. Simul. Mater. Sci. Eng. 11(2), 173–177 (2003)CrossRefMATH

P.-W. Ma, S.L. Dudarev, C.H. Woo, Spin–lattice-electron dynamics simulations of magnetic materials. Phys. Rev. B 85(18), 184301 (2012)CrossRef

D. Mathieu, Split charge equilibration method with correct dissociation limits. J. Chem. Phys. 127(22), 224103 (2007)CrossRef

J.A. McCammon, B.R. Gelin, M. Karplus, Dynamics of folded proteins. Nature 267(5612), 585–590 (1977)CrossRef

R.E. Miller, E.B. Tadmor, A unified framework and performance benchmark of fourteen multiscale atomistic/continuum coupling methods. Model. Simul. Mater. Sci. Eng. 17(5), 053001 (2009)CrossRef

D. Molodov, V. Ivanov, G. Gottstein, Low angle tilt boundary migration coupled to shear deformation. Acta Mater. 55(5), 1843–1848 (2007)CrossRef

F. Müller-Plathe, A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity. J. Chem. Phys. 106(14), 6082 (1997)CrossRef

R. Nistor, M. Müser, Dielectric properties of solids in the regular and split-charge equilibration formalisms. Phys. Rev. B 79(10), 104303 (2009)CrossRef

R.A. Nistor, J.G. Polihronov, M.H. Müser, N.J. Mosey, A generalization of the charge equilibration method for nonmetallic materials. J. Chem. Phys. 125(9), 094108 (2006)CrossRef

S. Nosé, A unified formulation of the constant temperature molecular dynamics methods. J. Chem. Phys. 81(1), 511 (1984)CrossRef

D.L. Olmsted, E.A. Holm, S.M. Foiles, Survey of computed grain boundary properties in face-centered cubic metals – II: grain boundary mobility. Acta Mater. 57(13), 3704–3713 (2009)CrossRef

C.W. Padgett, D.W. Brenner, A continuum-atomistic method for incorporating Joule heating into classical molecular dynamics simulations. Mol. Simul. 31(11), 749–757 (2005)CrossRef

M. Parrinello, A. Rahman, Polymorphic transitions in single crystals: a new molecular dynamics method. J. Appl. Phys. 52(12), 7182 (1981)

S. Plimpton, Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 117(1), 1–19 (1995)CrossRefMATH

A. Rahman, Correlations in the motion of atoms in liquid argon. Phys. Rev. 136(2A), A405–A411 (1964)CrossRef

R.K. Rajgarhia, D.E. Spearot, A. Saxena, Molecular dynamics simulations of dislocation activity in single-crystal and nanocrystalline copper doped with antimony. Metall. Mater. Trans. A 41(4), 854–860 (2010)CrossRef

R. Ravelo, B. Holian, T. Germann, P. Lomdahl, Constant-stress Hugoniostat method for following the dynamical evolution of shocked matter. Phys. Rev. B 70(1), 014103 (2004)CrossRef

T.J. Rupert, D.S. Gianola, Y. Gan, K.J. Hemker, Experimental observations of stress-driven grain boundary migration. Science (New York) 326(5960), 1686–1690 (2009)CrossRef

J.-P. Ryckaert, G. Ciccotti, H.J. Berendsen, Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes. J. Comput. Phys. 23(3), 327–341 (1977)CrossRef

C. Schäfer, H. Urbassek, L. Zhigilei, Metal ablation by picosecond laser pulses: a hybrid simulation. Phys. Rev. B 66(11), 115404 (2002)CrossRef

J. Schiøtz, T. Vegge, F. Di Tolla, K. Jacobsen, Atomic-scale simulations of the mechanical deformation of nanocrystalline metals. Phys. Rev. B 60(17), 11971–11983 (1999)CrossRef

B. Schönfelder, G. Gottstein, L.S. Shvindlerman, Atomistic simulations of grain boundary migration in copper. Metall. Mater. Trans. A 37(6), 1757–1771 (2006)CrossRef

T.-R. Shan et al., Second-generation charge-optimized many-body potential for Si/SiO₂ and amorphous silica. Phys. Rev. B 82(23), 235302 (2010)CrossRef

M.A. Shehadeh, E.M. Bringa, H.M. Zbib, J.M. McNaney, B.A. Remington, Simulation of shock-induced plasticity including homogeneous and heterogeneous dislocation nucleations. Appl. Phys. Lett. 89(17), 171918 (2006)CrossRef

S.B. Sinnott, D.W. Brenner, Three decades of many-body potentials in materials research. MRS Bull. 37(05), 469–473 (2012)CrossRef

F.H. Stillinger, Improved simulation of liquid water by molecular dynamics. J. Chem. Phys. 60(4), 1545 (1974)CrossRef

A. Stukowski, K. Albe, Dislocation detection algorithm for atomistic simulations. Model. Simul. Mater. Sci. Eng. 18(2), 025016 (2010)CrossRef

Z.T. Trautt, M. Upmanyu, A. Karma, Interface mobility from interface random walk. Science (New York) 314(5799), 632–635 (2006)CrossRef

H. Van Swygenhoven, M. Spaczer, A. Caro, Microscopic description of plasticity in computer generated metallic nanophase samples: a comparison between Cu and Ni. Acta Mater. 47(10), 3117–3126 (1999)CrossRef

H. Van Swygenhoven, P.M. Derlet, A.G. Frøseth, Stacking fault energies and slip in nanocrystalline metals. Nat. Mater. 3(6), 399–403 (2004)CrossRef

A.F. Voter, A method for accelerating the molecular dynamics simulation of infrequent events. J. Chem. Phys. 106(11), 4665 (1997)CrossRef

A. Voter, Parallel replica method for dynamics of infrequent events. Phys. Rev. B 57(22), R13985–R13988 (1998)CrossRef

Y.M. Wang, E. Ma, M.W. Chen, Enhanced tensile ductility and toughness in nanostructured Cu. Appl. Phys. Lett. 80(13), 2395 (2002)CrossRef

M. Winning, Motion of 〈100〉-tilt grain boundaries. Acta Mater. 51(20), 6465–6475 (2003)CrossRef

M. Winning, G. Gottstein, On the mechanisms of grain boundary migration. Acta Mater. 50, 353–363 (2002)CrossRef

M. Winning, A.D. Rollett, Transition between low and high angle grain boundaries. Acta Mater. 53(10), 2901–2907 (2005)CrossRef

M. Wojdyr, S. Khalil, Y. Liu, I. Szlufarska, Energetics and structure of 〈001〉 tilt grain boundaries in SiC. Model. Simul. Mater. Sci. Eng. 18(7), 075009 (2010)CrossRef

V. Yamakov, D. Wolf, M. Salazar, S.R. Phillpot, H. Gleiter, Length-scale effects in the nucleation of extended dislocations in nanocrystalline Al by molecular-dynamics simulation. Acta Mater. 49(14), 2713–2722 (2001)CrossRef

F. Yuan, X. Wu, Shock response of nanotwinned copper from large-scale molecular dynamics simulations. Phys. Rev. B 86(13), 134108 (2012)CrossRef

V.V. Zhakhovsky, M.M. Budzevich, N.A. Inogamov, I.I. Oleynik, C.T. White, Two-zone elastic–plastic single shock waves in solids. Phys. Rev. Lett. 107(13), 135502 (2011)CrossRef

V.V. Zhakhovsky, M.M. Budzevich, N. Inogamov, C.T. White, I.I. Oleynik, Single Two-Zone Elastic–Plastic Shock Waves in Solids (2012), pp. 1227–32

H. Zhang, M.I. Mendelev, D.J. Srolovitz, Computer simulation of the elastically driven migration of a flat grain boundary. Acta Mater. 52(9), 2569–2576 (2004)CrossRef

J. Zhou, V. Mohles, Mobility evaluation of <110> twist grain boundary motion from molecular dynamics simulation. Steel Res. Int. 82(2), 114–118 (2011)CrossRef

S. Zhou, D. Beazley, P. Lomdahl, B. Holian, Large-scale molecular dynamics simulations of three-dimensional ductile failure. Phys. Rev. Lett. 78(3), 479–482 (1997)CrossRef

Titel: Molecular Dynamics Simulations of Plastic Damage in Metals
verfasst von: Shijing Lu
Dong Li
Donald W. Brenner
Verlag: Springer New York
Buch: Handbook of Damage Mechanics
Print ISBN: 978-1-4614-5588-2

Electronic ISBN: 978-1-4614-5589-9

Copyright-Jahr: 2015
DOI: https://doi.org/10.1007/978-1-4614-5589-9_6

Premium Partner

Marktübersichten

Die im Laufe eines Jahres in der „adhäsion“ veröffentlichten Marktübersichten helfen Anwendern verschiedenster Branchen, sich einen gezielten Überblick über Lieferantenangebote zu verschaffen.

Zur Marktübersicht