Finite Temperature Quasicontinuum: Molecular Dynamics without all the Atoms

Dupuy, L; Tadmor, E B; Miller, R E; Phillips, R

doi:10.1103/PhysRevLett.95.060202

Title: Finite Temperature Quasicontinuum: Molecular Dynamics without all the Atoms

Journal Article · Wed Feb 02 00:00:00 EST 2005 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.95.060202· OSTI ID:15016785

Dupuy, L; Tadmor, E B; Miller, R E; Phillips, R

Using a combination of statistical mechanics and finite-element interpolation, the authors develop a coarse-grained (CG) alternative to molecular dynamics (MD) for crystalline solids at constant temperature. The new approach is significantly more efficient than MD and generalizes earlier work on the quasi-continuum method. The method is validated by recovering equilibrium properties of single crystal Ni as a function of temperature. CG dynamical simulations of nanoindentation reveal a strong dependence on temperature of the critical stress to nucleate dislocations under the indenter.

View Journal Article

Cite

Export

Save

Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: W-7405-ENG-48

OSTI ID:: 15016785

Report Number(s):: UCRL-JRNL-209481; PRLTAO; TRN: US200516%%107

Journal Information:: Physical Review Letters, Vol. 95, Issue 6; ISSN 0031-9007

Country of Publication:: United States

Language:: English

References (20)

Statistical Mechanics Huang, Kerson; Holbrow, C. H. Physics Today, Vol. 18, Issue 1 https://doi.org/10.1063/1.3047170	journal	January 1965
Atomistic simulations of elastic deformation and dislocation nucleation during nanoindentation Lilleodden, E. T.; Zimmerman, J. A.; Foiles, S. M. Journal of the Mechanics and Physics of Solids, Vol. 51, Issue 5 https://doi.org/10.1016/S0022-5096(02)00119-9	journal	May 2003
A molecular dynamics method for simulations in the canonical ensemble Nosé, Shūichi Molecular Physics, Vol. 52, Issue 2 https://doi.org/10.1080/00268978400101201	journal	June 1984
Nanoindentation and incipient plasticity Tadmor, E. B.; Miller, R.; Phillips, R. Journal of Materials Research, Vol. 14, Issue 6 https://doi.org/10.1557/JMR.1999.0300	journal	June 1999
Reversible multiple time scale molecular dynamics Tuckerman, M.; Berne, B. J.; Martyna, G. J. The Journal of Chemical Physics, Vol. 97, Issue 3 https://doi.org/10.1063/1.463137	journal	August 1992
Effect of Indenter-Radius Size on Au(001) Nanoindentation Knap, J.; Ortiz, M. Physical Review Letters, Vol. 90, Issue 22 https://doi.org/10.1103/PhysRevLett.90.226102	journal	June 2003
Coarse-grained molecular dynamics and the atomic limit of finite elements Rudd, Robert E.; Broughton, Jeremy Q. Physical Review B, Vol. 58, Issue 10 https://doi.org/10.1103/PhysRevB.58.R5893	journal	September 1998
Properties of liquid nickel: A critical comparison of EAM and MEAM calculations Cherne, F. J.; Baskes, M. I.; Deymier, P. A. Physical Review B, Vol. 65, Issue 2 https://doi.org/10.1103/PhysRevB.65.024209	journal	December 2001
Temperature dependence in nanoindentation of a metal substrate by a diamondlike tip Hsieh, Jin-Yuan; Ju, Shin-Pon; Li, Shyh-Hong Physical Review B, Vol. 70, Issue 19 https://doi.org/10.1103/PhysRevB.70.195424	journal	November 2004
An adaptive finite element approach to atomic-scale mechanics—the quasicontinuum method Shenoy, V. B.; Miller, R.; Tadmor, E. b. Journal of the Mechanics and Physics of Solids, Vol. 47, Issue 3 https://doi.org/10.1016/S0022-5096(98)00051-9	journal	March 1999
Quasicontinuum analysis of defects in solids Tadmor, E. B.; Ortiz, M.; Phillips, R. Philosophical Magazine A, Vol. 73, Issue 6 https://doi.org/10.1080/01418619608243000	journal	June 1996
Evaluation of harmonic methods for calculating the free energy of defects in solids Foiles, Stephen M. Physical Review B, Vol. 49, Issue 21 https://doi.org/10.1103/PhysRevB.49.14930	journal	June 1994
Coupling Length Scales for Multiscale Atomistics-Continuum Simulations: Atomistically Induced Stress Distributions in $Si / {Si}_{3} N_{4}$ Nanopixels Lidorikis, Elefterios; Bachlechner, Martina E.; Kalia, Rajiv K. Physical Review Letters, Vol. 87, Issue 8 https://doi.org/10.1103/PhysRevLett.87.086104	journal	August 2001
The Nosé–Poincaré Method for Constant Temperature Molecular Dynamics Bond, Stephen D.; Leimkuhler, Benedict J.; Laird, Brian B. Journal of Computational Physics, Vol. 151, Issue 1 https://doi.org/10.1006/jcph.1998.6171	journal	May 1999
Finite Temperature Quasicontinuum Methods Shenoy, Vivek; Shenoy, Vijay; Phillips, Rob MRS Proceedings, Vol. 538 https://doi.org/10.1557/PROC-538-465	journal	January 1998
Finite-temperature defect properties from free-energy minimization LeSar, R.; Najafabadi, R.; Srolovitz, D. J. Physical Review Letters, Vol. 63, Issue 6 https://doi.org/10.1103/PhysRevLett.63.624	journal	August 1989
Atomistic mechanisms governing elastic limit and incipient plasticity in crystals Li, Ju; Van Vliet, Krystyn J.; Zhu, Ting Nature, Vol. 418, Issue 6895 https://doi.org/10.1038/nature00865	journal	July 2002
Trapping of hydrogen to lattice defects in nickel Angelo, J. E.; Moody, N. R.; Baskes, M. I. Modelling and Simulation in Materials Science and Engineering, Vol. 3, Issue 3 https://doi.org/10.1088/0965-0393/3/3/001	journal	May 1995
Statistical Mechanics of Fluid Mixtures Kirkwood, John G. The Journal of Chemical Physics, Vol. 3, Issue 5 https://doi.org/10.1063/1.1749657	journal	May 1935
Dislocation nucleation and defect structure during surface indentation Kelchner, Cynthia L.; Plimpton, S. J.; Hamilton, J. C. Physical Review B, Vol. 58, Issue 17 https://doi.org/10.1103/PhysRevB.58.11085	journal	November 1998

Similar Records

Coarse-grained molecular dynamics: Nonlinear finite elements and finite temperature

Journal Article · Mon May 30 00:00:00 EDT 2005 · Physical Review B · OSTI ID:15016785

Rudd, R E; Broughton, J Q

Coarse-grained molecular dynamics study of membrane fusion: Curvature effects on free energy barriers along the stalk mechanism

Journal Article · Mon Dec 28 00:00:00 EST 2015 · Journal of Chemical Physics · OSTI ID:15016785

Kawamoto, Shuhei; Shinoda, Wataru; Klein, Michael L.

Plastic deformation in nanoindentation of tantalum: A new mechanism for prismatic loop formation

Journal Article · Sat Aug 02 00:00:00 EDT 2014 · Acta Materialia · OSTI ID:15016785

Remington, T. P.; Ruestes, C. J.; Bringa, E. M.; +4 more

Related Subjects

36 MATERIALS SCIENCE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ATOMS
DISLOCATIONS
INTERPOLATION
MONOCRYSTALS
STATISTICAL MECHANICS

Title: Finite Temperature Quasicontinuum: Molecular Dynamics without all the Atoms

Citation Formats

References (20)

Similar Records

Related Subjects