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Grain-boundary source/sink behavior for point defects: An atomistic simulation study

  • Paul C. Millett , Dilpuneet S. Aidhy , Tapan Desai , Simon R. Phillpot and Dieter Wolf
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 4

Abstract

The grain-boundary source and sink strengths for both vacancies and self-interstitials have been determined for columnar nanocrystalline structures of Mo using molecular-dynamics simulation. The microstructures, which are initialized to contain either an over-saturation or under-saturation of one particular point defect species (either vacancies or self-interstitials), are subjected to isothermal annealing at high homologous temperatures (T > 0.75Tm) while the point-defect concentrations are monitored throughout. We clearly observe an exponential approach of the point-defect concentrations to equilibrium, in agreement with classical rate theory. These observed approaches to equilibrium yield grain-boundary source/sink strengths that correlate with analytical solutions that depend solely on the grain size. Finally, we find that grain boundary sinks have an approximately equal affinity, or bias, to vacancies and self-interstitials.

Keywords: Grain boundaries; Source/sink mechanisms; Point defects; Molecular dynamics simulation
* Correspondence address, Paul Millett, Idaho National Laboratory, Materials Science Department (IRC Building, MS 2211), Tel.: +208 526 8935, E-mail:

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Received: 2008-9-4
Accepted: 2009-2-1
Published Online: 2013-06-11
Published in Print: 2009-04-01

© 2009, Carl Hanser Verlag, München

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https://doi.org/10.3139/146.110072
Keywords for this article
Grain boundaries; Source/sink mechanisms; Point defects; Molecular dynamics simulation

Articles in the same Issue

  1. Contents
  2. Contents
  3. Editorial
  4. Prof. Dr. Günter Gottstein
  5. Feature
  6. Interface Migration in Metals (IMM):“Vingt Ans Après” (Twenty Years Later)
  7. Basic
  8. On the solute-defect interaction in the framework of a defactant concept
  9. A new model of dynamic recovery for Stage III of pure fcc metals without cross slip
  10. Sequence of distinct microyielding stages of the monocrystalline nickel-base superalloy CMSX-6 at high temperatures
  11. Comparison of texture evolution in fcc metals predicted by various grain cluster homogenization schemes
  12. Recrystallization initiated by low-temperature grain boundary motion coupled to stress
  13. Sub-grain boundary mobilities during recovery of binary Al–Mn alloys
  14. Concentration phase transition associated with grain boundary segregation in systems with restricted solubility
  15. Second-order faceting–roughening of the tilt grain boundary in zinc
  16. A model of grain boundary diffusion in polycrystals with evolving microstructure
  17. Linear measures for polyhedral networks
  18. Testing a curvature driven moving finite element grain growth model with the generalized three dimensional von Neumann relation
  19. Grain-boundary source/sink behavior for point defects: An atomistic simulation study
  20. Applied
  21. Deformation modes and anisotropy in magnesium alloy AZ31
  22. Control of recrystallisation texture and texture-related properties in industrial production of aluminium sheet
  23. The combined effect of static recrystallization and twinning on texture in magnesium alloys AM30 and AZ31
  24. Comparison of damage development depending on the local microstructure in low alloyed Al-TRIP-steels, IF steel and a DP steel
  25. Nanoindentation of Ti50Ni48Fe2 and Ti50Ni40Cu10 shape memory alloys
  26. Early detection of crack initiation sites in TiAl alloys during low-cycle fatigue at high temperatures utilizing digital image correlation
  27. Superplastic failure mode in ultrafine grained magnesium alloy AZ31
  28. High temperature magnetic strengthening in iron-based alloys: Magnetic effects on deformation and fracture, revisited
  29. Notification
  30. DGM News
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