Professor in Computational Material Design
Royal Institute of Technology (KTH)
Applied Materials Physics, Department of Materials, Science and Engineering
Brinellvägen 23
Stockholm
SE-10044
Sweden
PH:
+46 (8) 7908356
Fax:
+46 (8) 100411
Email:
[email protected]
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Background
Research
- Materials modeling from first-principles theory (e.g., performed the first
ab initio quantum mechanical description of steels, established the only database
for surface energy and surface energy anisotropy, created a set of ab initio
composition-property maps for austenitic steels; predicted the high-pressure
phase for several minerals within the Earth’s lower mantle and core-mantle
boundary; demonstrated the success of high pressure alloying in the case of
Iron-group elements; demonstrated the beneficial effect of chemically inert
interfaces in galling problem; established the surface stress database for
transition metals)
- Density functional theory and Kohn-Sham methods (e.g., derived energy functionals
for metal surfaces; developed the Full Charge Density technique for muffin-tin
methods; worked out the Exact Muffin-Tin Orbitals method for alloys, which
has made possible to extend, for the first time, the accurate atomistic simulations
from ordered structures to the case of concentrated random alloys)
- Modern computational alloy theory (implemented the FCD technique, implemented
the EMTO and EMTO-Coherent Potential Approximation methods; coordinating an
international group of more than 120 researchers from 15 different countries
involved in EMTO-based calculations)
- Other: well established contacts with international research groups involved
in computational quantum-mechanics, strong collaboration with several R&D
departments within different Swedish, Finnish and other international companies.
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