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

Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni

Y. Gong, B. Grabowski, A. Glensk, F. Körmann, J. Neugebauer, R. Reed

Physical Review B, 97, 214106, (2018)

DOI: 10.1103/PhysRevB.97.214106

Download: BibTEX

Quantum-mechanical calculations are used to determine the temperature dependence of the Gibbs energy of vacancy formation in nickel. Existing data reveal a discrepancy between the high-temperature estimates from experiments and low-temperature approximations from density functional theory. Our finite-temperature calculations—which include the effects of magnetism and fully interacting phonon vibrations—demonstrate that this discrepancy is mostly caused by the previously neglected explicit anharmonic contribution.

back
{"type":"article", "name":"y.gong20186", "author":"Y. Gong and B. Grabowski and A. Glensk and F. Körmann and J. Neugebauer and R. Reed", "title":"Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni", "journal":"Physical Review B", "volume":"97", "OPTnumber":"", "OPTmonth":"6", "year":"2018", "OPTpages":"214106", "OPTnote":"", "OPTkey":"", "DOI":"10.1103/PhysRevB.97.214106"}
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