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

conference

C, N and H binding energies in Fe2Nb Laves phases

Alvin Ladines, Ruhr-Universität Bochum, Bochum, Germany

Thomas Hammerschmidt, Ruhr-Universität Bochum, Bochum, Germany

Ralf Drautz, Ruhr-Universität Bochum, Bochum, Germany

Time & Place
  • Date: 31.03.2014
  • Time:
  • Place: DPG Spring Meeting 2014, Dresden, Germany

Abstract

The family of Laves phases are interesting from a technological point of view because of their capability for hydrogen storage and their strengthening effect in steel. Although their bulk properties are well understood, the solubility of light elements in these compounds is still unclear. This is due in part to their complex defect structure and the limitations of current experimental techniques for light elements. In this study, we use density functional theory (DFT) to calculate the solubility of C, N and H at the different interstitial sites in the Fe2Nb C14 Laves phase. Our results suggest that the light elements prefer the voids centered at the triangles shared by two adjacent tetrahedral elements over the centers of these tetrahedra due to the slightly larger volume. Moreover, the binding energies are also dependent on the number of Nb nearest neighbors which is consistent with the high affinity of C, N and H to Nb. Our results suggest a considerable solubility of N and H in Fe2Nb. For C, we observe a weaker solubility which we attribute to the increased strain that is apparent as increased bond lengths.

back
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