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

Improved method of calculating ab initio high-temperature thermodynamic properties with application to ZrC

A. I. Duff, T. Davey, D. Korbmacher, A. Glensk, B. Grabowski, J. Neugebauer, M. Finnis

Physical Review B, 91, 214311, (2015)

DOI: 10.1103/PhysRevB.91.214311

Download: BibTEX

Thermodynamic properties of ZrC are calculated up to the melting point (Tmelt≈3700K), using density functional theory (DFT) to obtain the fully anharmonic vibrational contribution, and including electronic excitations. A significant improvement is found in comparison to results calculated within the quasiharmonic approximation. The calculated thermal expansion is in better agreement with experiment and the heat capacity reproduces rather closely a CALPHAD estimate. The calculations are presented as an application of a development of the upsampled thermodynamic integration using Langevin dynamics (UP-TILD) approach. This development, referred to here as two-stage upsampled thermodynamic integration using Langevin dynamics (TU-TILD), is the inclusion of tailored interatomic potentials to characterize an intermediate reference state of anharmonic vibrations on a two-stage path of thermodynamic integration between the original DFT quasiharmonic free energy and the fully anharmonic DFT free energy. This approach greatly accelerates the convergence of the calculation, giving a factor of improvement in efficiency of ∼50 in the present case compared to the original UP-TILD approach, and it can be applied to a wide range of materials.

back
{"type":"article", "name":"a.i.duff20156", "author":"A. I. Duff and T. Davey and D. Korbmacher and A. Glensk and B. Grabowski and J. Neugebauer and M. Finnis", "title":"Improved method of calculating ab initio hightemperature thermodynamic properties with application to ZrC", "journal":"Physical Review B", "volume":"91", "OPTnumber":"", "OPTmonth":"6", "year":"2015", "OPTpages":"214311", "OPTnote":"", "OPTkey":"", "DOI":"10.1103/PhysRevB.91.214311"}
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