Development of density-functional-theory based interatomic potentials for ternary Fe-based alloys consistent with thermodynamics for radiation effect studies.

01 January 2009 → 31 December 2014
Research Foundation - Flanders (FWO)
Research disciplines
  • Natural sciences
    • Applied mathematics in specific fields
    • Astronomy and space sciences
    • Classical physics
    • Condensed matter physics and nanophysics
    • Materials physics
    • Mathematical physics
    • Quantum physics
interatomic potentials ternary iron-based alloys
Project description

Modelling at the atomic scale of ternary iron-based alloys of technological interest, such as FeCrNi, FeCuC, FeNiMn, FeCrW and FeCrMo. A study within density functional theory of the interaction between point defects and soluted atoms, extended to thermodynamical properties. Derivation of interatomic potentials consistent with DFT energetics and phase stability indications, as well as experimental phase diagram data.