Skip to main content
Top
Published in: Physics of Metals and Metallography 5/2023

01-05-2023 | STRUCTURE, PHASE TRANSFORMATIONS, AND DIFFUSION

A Study of the Structural and Energy Properties of (210) and (130) Boundaries in Iron and an Fe–Cr Alloy

Authors: R. M. Meftakhutdinov, M. Yu. Tikhonchev, D. A. Evseev

Published in: Physics of Metals and Metallography | Issue 5/2023

Log in

Activate our intelligent search to find suitable subject content or patents.

search-config
loading …

Abstract

The structure and energy properties of symmetric tilt boundaries Σ5 (130)[001] and Σ5 (210)[001] in iron and low-concentration Fe–Cr alloys are investigated from first principles and by the molecular statistics method. It is shown that the boundary strongly changes the interplane distances. The sequence of multi-layer relaxation comprises damped oscillations, gradually decreasing into the grains. The energy for the replacement of iron with chromium atoms near the boundaries is lower than in pure iron. Our calculations indicate the tendency to accumulate Cr atoms and vacancies near the grain boundaries.

Dont have a licence yet? Then find out more about our products and how to get one now:

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!

Springer Professional "Wirtschaft"

Online-Abonnement

Mit Springer Professional "Wirtschaft" erhalten Sie Zugriff auf:

  • über 67.000 Bücher
  • über 340 Zeitschriften

aus folgenden Fachgebieten:

  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Finance + Banking
  • Management + Führung
  • Marketing + Vertrieb
  • Versicherung + Risiko




Jetzt Wissensvorsprung sichern!

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!

Literature
10.
go back to reference S. Smidstrup, T. Markussen, P. Vancraeyveld, J. Wellendorff, J. Schneider, T. Gunst, B. Verstichel, D. Stradi, P. Khomyakov, U. Vej-Hansen, M. Lee, S. Chill, F. Rasmussen, G. Penazzi, F. Corsetti, A. Ojanperä, K. Jensen, M. Palsgaard, U. Martinez, A. Blom, M. Brandbyge, and K. Stokbro, “QuantumATK: An integrated platform of electronic and atomic-scale modelling tools,” J. Phys.: Condens. Matter 32, 015901 (2019). https://​doi.​org/​10.​1088/​1361-648x/​ab4007 CrossRef S. Smidstrup, T. Markussen, P. Vancraeyveld, J. Wellendorff, J. Schneider, T. Gunst, B. Verstichel, D. Stradi, P. Khomyakov, U. Vej-Hansen, M. Lee, S. Chill, F. Rasmussen, G. Penazzi, F. Corsetti, A. Ojanperä, K. Jensen, M. Palsgaard, U. Martinez, A. Blom, M. Brandbyge, and K. Stokbro, “QuantumATK: An integrated platform of electronic and atomic-scale modelling tools,” J. Phys.: Condens. Matter 32, 015901 (2019). https://​doi.​org/​10.​1088/​1361-648x/​ab4007 CrossRef
15.
go back to reference D. C. Rapoport, The Art of Molecular Dynamics Simulation, 2nd ed. (Cambridge University Press, Cambridge, 2004). D. C. Rapoport, The Art of Molecular Dynamics Simulation, 2nd ed. (Cambridge University Press, Cambridge, 2004).
Metadata
Title
A Study of the Structural and Energy Properties of (210) and (130) Boundaries in Iron and an Fe–Cr Alloy
Authors
R. M. Meftakhutdinov
M. Yu. Tikhonchev
D. A. Evseev
Publication date
01-05-2023
Publisher
Pleiades Publishing
Published in
Physics of Metals and Metallography / Issue 5/2023
Print ISSN: 0031-918X
Electronic ISSN: 1555-6190
DOI
https://doi.org/10.1134/S0031918X23600392

Other articles of this Issue 5/2023

Physics of Metals and Metallography 5/2023 Go to the issue