Logo RUB
  • Institute
    • ICAMS
      • Mission
      • Structure
      • Members
      • Fellows
    • Departments & Research Groups
      • Atomistic Modelling and Simulation
      • Scale-Bridging Thermodynamic and Kinetic Simulation
      • Micromechanical and Macroscopic Modelling
      • Artificial Intelligence for Integrated Material Science
      • Computational Design of Functional Interfaces
      • Scale-Bridging Simulation of Functional Composites
      • Materials Informatics and Data Science
      • High-Performance Computing in Materials Science
    • Central Services
      • Coordination Office
      • IT
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
 
ICAMS
ICAMS
MENÜ
  • RUB-STARTSEITE
  • Institute
    • ICAMS
    • Departments & Research Groups
    • Central Services
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
Home » Research » Publications

Just another WordPress site - Ruhr-Universität Bochum

Theoretical investigation of the 70.5 mixed dislocations in body-centered cubic transition metals

L. Romaner, T. Pradhan, A. Kholtobina, R. Drautz, M. Mrovec

Acta Materialia, 217, 117154, (2021)

DOI: 10.1016/j.actamat.2021.117154

Download: BibTEX

The low-temperature plasticity of body-centered cubic (bcc) metals is governed by 1/2<111> screw dislocations due to their compact, non-planar core. It has been proposed that 70.5 mixed (M111) dislocations may also exhibit special core structures and comparably large Peierls stresses, but the theoretical and experimental evidence is still incomplete. In this work, we present a detailed comparative study of the M111 dislocation in five bcc transition metals on the basis of atomistic simulations. We employ density functional theory and semi-empirical interatomic potentials to investigate both the core structure and the Peierls barrier of the M111 dislocation. Our calculations demonstrate that reliable prediction of M111 properties presents not only a very stringent test for the reliability of interatomic potentials but is also challenging for first-principles calculations for which careful convergence studies are required. Our study reveals that the Peierls barrier and stress vary significantly for different bcc transition metals. Sizable barriers are found for W and Mo while for Nb, Ta and Fe the barrier is comparably small. Our predictions are consistent with internal friction measurements and provide new insights into the plasticity of bcc metals.

back
{"type":"article", "name":"l.romaner20219", "author":"L. Romaner and T. Pradhan and A. Kholtobina and R. Drautz and M. Mrovec", "title":"Theoretical investigation of the 70.5 mixed dislocations in bodycentered cubic transition metals", "journal":"Acta Materialia", "volume":"217", "OPTnumber":"", "OPTmonth":"9", "year":"2021", "OPTpages":"117154", "OPTnote":"", "OPTkey":"bcc metals; dislocation; atomistic simulations;", "DOI":"10.1016/j.actamat.2021.117154"}
Logo RUB
  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Ruhr-Universität Bochum
Universitätsstraße 150
44801 Bochum

  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Seitenanfang Kontrast N