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

Orientational ordering of interstitial atoms and martensite formation in dilute Fe-based solid solutions

A. Udyansky, J. von Pezold, A. Dick, J. Neugebauer

Physical Review B, 83, 184112, (2011)

DOI: 10.1103/PhysRevB.83.184112

Download: BibTEX

We study the thermodynamic stability of dilute C, N, O, B, and C+N interstitial distributions in bcc iron, combining parameter-free density functional theory (DFT) in the generalized gradient approximation and microscopic elasticity theory. This scheme allows us to fully capture the long-range elastic impurity-impurity interactions using moderately sized DFT calculations. Employing this approach we compute temperature-concentration phase diagrams including the effects of external pressure, and provide direct insight into the formation mechanisms of martensite. For all investigated impurities, except for B, tetragonal states are predicted to be preferred even at low impurity concentrations. The preference is shown to originate from a thermodynamically driven orientational ordering of the interstitials.

back
{"type":"article", "name":"a.udyansky20115", "author":"A. Udyansky and J. von Pezold and A. Dick and J. Neugebauer", "title":"Orientational ordering of interstitial atoms and martensite formation in dilute Febased solid solutions", "journal":"Physical Review B", "volume":"83", "OPTnumber":"18", "OPTmonth":"5", "year":"2011", "OPTpages":"184112", "OPTnote":"", "OPTkey":"stress-induced interaction; total-energy calculations; augmented-wave method; elastic free energy; transition-metals; bcc solutions; alpha-iron; basis-set; constants; alloys", "DOI":"10.1103/PhysRevB.83.184112"}
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