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Kurt Lejaeghere
Kurt Lejaeghere

Kurt Lejaeghere

FWO PhD student

Technologiepark 903,
9052 Zwijnaarde

T: +32 (0)9 264 65 60

kurt.lejaeghere@ugent.be

Web: https://molmod.ugent.be/members/kurt-lejaeghere


Education

 

  • MS in Engineering – Applied Physics, UGent, 2010

Research interests

 

  • Solid-state density-functional theory
  • Screening studies and data mining
  • Validation and verification of computational methods
  • Materials for fusion reactors
  • Bulk metallic glasses
  • Embedding of impurities in metal host lattices

Research description

In current reactor designs for DEMO, tungsten is the most promising candidate material, but brittleness is an important problem. By alloying W with other elements, researchers hope to overcome this issue. Only a few compositions have already been studied experimentally.

The remaining alloys are numerous and there is a high probability that some of them will outperform the best ones currently known. A computational screening method allows to select the most promising candidates, without needing extensive experiments.

The general purpose of this project therefore consists in performing such a study by means of density-functional theory (DFT). For a large set of supercells, representing different doping levels and elements, several properties relevant to the fusion problem are predicted and interpreted.

Teaching

Graduate courses

  • Simulations and Modeling for the Nanoscale (E023370) (teaching assistant)

Undergraduate courses

  • Quantum mechanics I (E023010) (teaching assistant)

Distinction and awards

 

  • Umicore Award 2010 for the master's thesis "Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG)"
  • Arcellor-Mittal Prize 2010 for the master's thesis "Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG)"
  • Boulvin-van Engelen Prize by the AIG for an excellent student career

Publications


 

Other


For more information, visit the website of the Center for Molecular Modeling (CMM): https://molmod.ugent.be

More information on the comparison of solid-state DFT codes can be found on https://molmod.ugent.be/DeltaCodesDFT