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

Just another WordPress site - Ruhr-Universität Bochum

A first principles investigation of zinc induced embrittlement at grain boundaries in bcc iron

K. D. Bauer, M. Todorova, K. Hingerl, J. Neugebauer

Acta Materialia, 90, 69-76, (2015)

DOI: 10.1016/j.actamat.2015.02.018

Download: BibTEX

Using density-functional theory calculations we study the embrittling behaviour of liquid Zn in the Σ3[111]60° and the Σ5[100]36.8° symmetric tilt grain boundaries in bcc iron (ferrite). Investigating Zn induced changes in energetics of the grain boundaries and their associated free surfaces we utilise both a canonical and a grand-canonical thermodynamic model to discuss the embrittling behaviour of liquid zinc. Our results show that Zn wetting significantly destabilises the grain boundaries, but the conclusion which GB is more susceptible to embrittlement depends on the mechanism, as well as on the concentration.

back
{"type":"article", "name":"k.d.bauer20155", "author":"K. D. Bauer and M. Todorova and K. Hingerl and J. Neugebauer", "title":"A first principles investigation of zinc induced embrittlement at grain boundaries in bcc iron", "journal":"Acta Materialia", "volume":"90", "OPTnumber":"", "OPTmonth":"5", "year":"2015", "OPTpages":"69-76", "OPTnote":"", "OPTkey":"", "DOI":"10.1016/j.actamat.2015.02.018"}
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