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SimScience 2017: Simulation Science pp 112-127 | Cite as

MC/MD Coupling for Scale Bridging Simulations of Solute Segregation in Solids: An Application Study

  • Hariprasath Ganesan
  • Christoph Begau
  • Godehard SutmannEmail author
Conference paper
Part of the Communications in Computer and Information Science book series (CCIS, volume 889)

Abstract

A parallel hybrid Monte Carlo/Molecular Dynamics coupled framework has been developed to overcome the time scale limitation in simulations of segregation of interstitial atoms in solids. Simulations were performed using the proposed coupling approach to demonstrate its potential to model carbon segregation in ferritic steels with a single dislocation. Many simulations were carried out for different background carbon concentrations. This paper is a first step towards understanding the effect of segregation of interstitial atoms in solids and its influence on dislocation mobility in external fields. To this end, we carried out MD simulations, where shear forces were applied to mechanically drive screw dislocation on configurations with segregated carbon atoms. The results are compared with a reference system containing homogeneously distributed carbon atoms where the influence of segregated carbon on dislocation mobility could be observed. Simulation results gave qualitative evidence that the local concentration of interstitial solutes like carbon provides a significant pinning effect for the dislocation.

Keywords

Solute segregation Parallelization Cottrell atmospheres 

Notes

Acknowledgements

The authors gratefully acknowledge the funding from Deutsche Forschungsgemeinschaft (DFG) - BE 5360/1-1.

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Copyright information

© Springer Nature Switzerland AG 2018

Authors and Affiliations

  • Hariprasath Ganesan
    • 1
  • Christoph Begau
    • 1
  • Godehard Sutmann
    • 1
    • 2
    Email author
  1. 1.Interdisciplinary Centre for Advanced Materials Simulation (ICAMS)Ruhr-University BochumBochumGermany
  2. 2.Jülich Supercomputing CentreForschungszentrum JülichJülichGermany

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