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

Atomistic calculations on interfaces: bridging the length and time scales

L. Lymperakis, M. Friák, J. Neugebauer

The European Physics Journal - Special Topics, 177, 41-57, (2009)

DOI: 10.1140/epjst/e2009-01167-6

Download: BibTEX

Phase field simulations suitable to describe interfacial phenomena at the mesoscale require as input parameters accurate interfacial energies as well as the interface mobilities. However, this information is not directly accessible by experiment. Furthermore, phenomena such as impurity segregation cannot be decoupled and their independent role in interfacial cohesion and mobility cannot be deduced. On the other hand ab-initio calculations and/or classical interatomic potentials are suitable tools which can provide an on-atomic-scale description of the interfaces. However, there are a number of challenges that one encounters: multidimensional phase space of the interfacial misorientation degrees of freedom, suitable driving forces, and large length and time scales just to mention a few. In the present report we provide an extended review on the atomistic calculations and the simulation strategies proposed to tackle the corresponding problems.

back
{"type":"article", "name":"l.lymperakis200910", "author":"L. Lymperakis and M. Friák and J. Neugebauer", "title":"Atomistic calculations on interfaces: bridging the length and time scales", "journal":"The European Physics Journal - Special Topics", "volume":"177", "OPTnumber":"", "OPTmonth":"10", "year":"2009", "OPTpages":"41-57", "OPTnote":"", "OPTkey":"", "DOI":"10.1140/epjst/e2009-01167-6"}
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