Ab initio design of structural materials
FEBRUARY 14-15, 2003 Angstromlaboratoriet, Uppsala, Sweden
A start-up meeting of Work Group 15 "Ab inito design of structural materials" (http://psi-k.dl.ac.uk/proposal/WG15.htm) of a new ESF Programme "Towards atomistic materials design" (Psi-k) took place in Uppsala, Sweden, February 14- 15, 2003.
The main question of the two-days workshop was "What is ab initio design of structural materials?" During the opening session, particular examples of applications of the first-principles electronic theory for the investigations of technological materials and/or problems within materials sciences relevant for the industry were presented and discussed. In particular, two speakers presented their theoretical works that lead to patent applications. State-of-the-art DFT- based methods for electronic structure and phonon calculations were presented at the first afternoon session, while the second afternoon session was dedicated to methods that go beyond the standard DFT-schemes. During the opening session of the second day we discussed in details possibilities to combine ab initio calculations with phenomenological schemes, because currently this combination seems to be the most efficient way to solving problems for highly complex technological materials. Applications to heterogeneous systems were presented at the second session. At the last session of the meeting we discussed applications of our methods to the design of nuclear materials. Speakers were encouraged to spend some time on the issue regarding the usefulness of the obtained results for the customers of their research. They were also encouraged to communicate basic contents of the works so that the audience can pick up ideas for potential joint work. The workshop provided a possibility for discussions between participants regarding future bilateral collaboration and /or teambuilding.
As a conference organizer, I would like to thank Elisabeth Bill, Sam Shallcross, Erik Holmstrom, Weine Olovsson, and S. I. Simak for their great help in making things work. The meeting was supported financially by ESF Programme "Towards atomistic materials design" (Psi-k) and by the Swedish Research Council (VR). I would also like to thank the Physics Department, Uppsala University for housing our meeting.
More details may be found in newsletter 56 from page 7