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Coupling atomistic accuracy with continuum effectivity for predictive simulations in materials research – the Quasicontinuum Method

  • Bernhard Eidel
Published/Copyright: June 11, 2013
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International Journal of Materials Research
From the journal International Journal of Materials Research Volume 100 Issue 11

Abstract

In this article we present a comparative analysis of different versions of the quasicontinuum method, which aim at a seamless transition from the atomistic to the continuum description of crystalline solids at zero temperature. All versions of this popular and powerful method exhibit the same building blocks, namely (i) a coarse-graining of fully atomistic resolution via kinematic constraints, (ii) an approximation of the energy/forces in coarse-grained regions via numerical quadrature and (iii) adaptive mesh refinement. The quasicontinuum versions are assessed in an example where a Lomer dislocation dipole is subject to shear deformation. In a second example, the fully nonlocal quasicontinuum method is used to simulate nanoindentation into an fcc single crystal. Compared with lattice statics good agreement is achieved with respect to significant details of the material behaviour for a small fraction of the computational costs.

Keywords: Multiscale modelling; Quasicontinuum; Nanoindentation; Dislocation microstructure; Surface effects
* Correspondence address, Dr. Bernhard Eidel ICAMS, Ruhr-Universität BochumStiepeler Str. 129, D-44801 Bochum, Germany Tel.: +49 234 32 29380 Fax: +49 234 32 29380 E-mail:

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Received: 2009-9-3
Accepted: 2009-9-17
Published Online: 2013-06-11
Published in Print: 2009-11-01

© 2009, Carl Hanser Verlag, München

Articles in the same Issue

  1. Contents
  2. Contents
  3. Editorial
  4. Multiscale materials simulation: the maturing of a scientific concept
  5. Feature
  6. Atomistic modelling of materials with bond-order potentials
  7. Interstitial impurities at grain boundaries in metals: insight from atomistic calculations
  8. Multiscale modeling of polymers at interfaces
  9. Coupling atomistic accuracy with continuum effectivity for predictive simulations in materials research – the Quasicontinuum Method
  10. Basic
  11. Relative effects of Mo and B on ferrite and bainite kinetics in strong steels
  12. Experimental study of phase relations in the ZrO2–La2O3–Y2O3 system
  13. Surface tension of liquid Al–Cu binary alloys
  14. Microstructure of Ti-6Al-4V specimens produced by shaped metal deposition
  15. A mesoscopic grain boundary sliding controlled flow model for superplasticity in intermetallics
  16. Molten salt synthesis and phase evolution of Ba(Cd1/3Nb2/3)O3
  17. Applied
  18. Microstructure and properties of violin strings made of metastable austenitic steel
  19. Transformation of reverted austenite in a maraging steel under external loading: an in-situ X-ray diffraction study using high-energy synchrotron radiation
  20. Effect of heat treatment on the strain hardening behaviour of an Al–Zn–Mg alloy
  21. Ball milling as a possible means to produce zinc based coatings
  22. Size difference effects on the bulk, and surface properties of Bi–Zn, Cu–Pb, K–Pb and K–Tl liquid alloys
  23. Microstructure and mechanical properties of NiAl–Cr(Mo)–Hf/Ho near-eutectic alloy prepared by suction casting
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  25. Notifications
  26. Personal
https://doi.org/10.3139/146.110208
Keywords for this article
Multiscale modelling; Quasicontinuum; Nanoindentation; Dislocation microstructure; Surface effects

Articles in the same Issue

  1. Contents
  2. Contents
  3. Editorial
  4. Multiscale materials simulation: the maturing of a scientific concept
  5. Feature
  6. Atomistic modelling of materials with bond-order potentials
  7. Interstitial impurities at grain boundaries in metals: insight from atomistic calculations
  8. Multiscale modeling of polymers at interfaces
  9. Coupling atomistic accuracy with continuum effectivity for predictive simulations in materials research – the Quasicontinuum Method
  10. Basic
  11. Relative effects of Mo and B on ferrite and bainite kinetics in strong steels
  12. Experimental study of phase relations in the ZrO2–La2O3–Y2O3 system
  13. Surface tension of liquid Al–Cu binary alloys
  14. Microstructure of Ti-6Al-4V specimens produced by shaped metal deposition
  15. A mesoscopic grain boundary sliding controlled flow model for superplasticity in intermetallics
  16. Molten salt synthesis and phase evolution of Ba(Cd1/3Nb2/3)O3
  17. Applied
  18. Microstructure and properties of violin strings made of metastable austenitic steel
  19. Transformation of reverted austenite in a maraging steel under external loading: an in-situ X-ray diffraction study using high-energy synchrotron radiation
  20. Effect of heat treatment on the strain hardening behaviour of an Al–Zn–Mg alloy
  21. Ball milling as a possible means to produce zinc based coatings
  22. Size difference effects on the bulk, and surface properties of Bi–Zn, Cu–Pb, K–Pb and K–Tl liquid alloys
  23. Microstructure and mechanical properties of NiAl–Cr(Mo)–Hf/Ho near-eutectic alloy prepared by suction casting
  24. Investigation of fatigue fracture of generator-rotor fan blades
  25. Notifications
  26. Personal
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