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

First-principles modeling of magnetism and phase equilibria in binary alloys

A. Diaz-Ortiz, R. Drautz, M. Fähnle, H. Dosch

Journal of Alloys and Compounds , 369 , 27-32 , (2004)

DOI: 10.1016/j.jallcom.2003.09.041

Download: BibTEX

The magnetic and thermodynamic properties of iron-cobalt alloys have been investigated by means of first-principles density-functional calculations. A cluster expansion (CE) bridged the quantum and the statistical mechanics, providing a set of magnetically implicit effective cluster interactions (ECIs). Our results show that magnetism is crucial to the ordering tendencies in iron-cobalt: A non-spin-polarized calculation predicts Fe-Co as a phase separating system. This is also true in the case of atomic defects for the B2 (CsCl) phase of FeCo, where magnetism stabilizes the system against a spontaneous formation of antistructure atoms. As a by-product, our analysis helps to elucidate the origin of the controversy on the existence of a low-temperature Fe3Co ordered phase. (C) 2003 Elsevier B.V. All rights reserved

back
{"type":"article", "name":"a.diaz-ortiz20041", "author":"A. Diaz-Ortiz and R. Drautz and M. Fähnle and H. Dosch", "title":"Firstprinciples modeling of magnetism and phase equilibria in binary alloys", "journal":"Journal of Alloys and Compounds ", "volume":"369 ", "OPTnumber":"1-2", "OPTmonth":"1", "year":"2004", "OPTpages":"27-32 ", "OPTnote":"", "OPTkey":"magnetic properties of iron alloys; first-principles calculations; cluster expansion ", "DOI":"10.1016/j.jallcom.2003.09.041"}
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