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

Modelling diffusion in non-dilute Ni-Re alloys: A combined kinetic Monte Carlo and cluster expansion approach

Maximilian Grabowski, Ruhr-Universität Bochum, Bochum, Germany

Jutta Rogal, Ruhr-Universität Bochum, Bochum, Germany

Ralf Drautz, Ruhr-Universität Bochum, Bochum, Germany

Time & Place
  • Date: 16.03.2018
  • Time:
  • Place: DPG Spring Meeting, Berlin, Germany

Abstract

Ni is a base component in high-temperature superalloys and Re is one of the key ingredients to improve mechanical properties in Nibased alloys, in particular creep resistance. It is, however, not fully understood how Re affects creep in Ni-based superalloys. Previous studies showed that in the dilute limit there is almost no effect of Re on the diffusivity of the atoms or the mobility of the vacancies. In this study, we extend our investigation to the non-dilute limit of Re by including Re-Re interactions. This enables us to investigate atomic mobilities and segregation behaviour over the entire composition range. We use a kinetic Monte Carlo (KMC) approach to simulate diffusion in Ni-Re alloys. The key parameter in the KMC model are the diffusion barriers, which are strongly dependent of the local atomic configuration. To obtain an accurate and fast evaluation of the configurationdependent diffusion barriers, we combine the KMC model with a cluster expansion (CE) approach. The CE is parametrised using energies from density-functional theory (DFT) calculations for a large number of possible Ni-Re configurations. From the KMC simulations, we then extract diffusion coefficients, evaluate the vacancy mobility as a function of Re concentration.

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