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Scientific Program

Sunday, June 17

  • 12.00 - 14.00 Registration and lunch

  • 14.00 - 14.30 Welcome (conference organizers)

Session I. Simulations of alloys: from the electronic structure towards large-scale simulations

Chair: H. Dreysse
  • 14.30 - 15.00 Levente Vitos (Royal Institute of Technology, Sweden), “The Exact Muffin-Tin Orbitals-CPA Method and Applications"
  • 15.00 - 15.30 Duane Johnson (University of Illinois Urbana-Champaign, USA), “From Schrödinger's Equation to the Rolling Mill: Quantitative Prediction of Onset Twinning Stress in Elements and Alloys”
  • 15.30 - 16.00 Coffee break

Session II. Alloys at extreme conditions.

Chair: S. I. Simak
  • 16.00 - 16.30 Leonid Dubrovinsky (University of Bayreuth, Germany), “Experimental Evidences for Body-Centred-Cubic Phase of Iron-Nickel Alloy in the Earth's Core”
  • 16.30 - 17.00 Dane Morgan (University of Wisconsin, USA), “First-Principles Study of Fe and Lower Mantle Phase Stability”
  • 17.00 - 17.30 Ricardo Grau-Crespo (University College London, UK), “Symmetry-adapted configurational modelling of fractional site-occupancy in solids: introduction to the SOD program”
  • 17.30 - 18.00 Victor Vinograd (University of Frankfurt, Germany), "Thermodynamics of mixing in complex oxides based on force-field models"

Poster session I

  • 18.00 - 19.00 Poster session I

  • 19.00 - 20.30 Dinner
  • 20.30 -          Poster session I

Monday, June 18

Session III. Multiscale approach to alloys thermodynamics and kinetics

Chair: L. Vitos
  • 09.00 - 09.30 Alex Zunger (NREL, USA), "The Invers Design Problem : Find the atomic configuration with a desired target physical property"
  • 09.30 - 10.00 Axel van de Walle (Cal Tech, USA), “Recent additions to the Alloy Theoretic Automated Toolkit”
  • 10.00 - 10.30 Anton Van der Ven (University of Michigan, USA) “First-principles prediction of diffusion coefficients in non-dilute, multi-component solids”
  • 10.30 - 11.00 Coffee

Session IV. Multiscale approach to alloys thermodynamics and magnetism

Chair: C. Wolverton
  • 11.00 - 11.30 G. Malcolm Stocks (Oak Ridge National Laboratory, USA) “First-Principles Spin-Dynamics Studies of the Magnetic Structure of Alloys and Nanostructures”
  • 11.30 - 12.00 Balazs Gyorffy (University of Bristol, UK) “First Principles Landau Theory of Symmetry Breaking in Solids”
  • 12.00 - 12.30 Andrej Ruban (Royal Institute of Technology, Sweden) "Magnetism and effective chemical interactions in alloys"
  • 12.30 - 13.30 Lunch

Session V. Alloys: from the bulk towards low-dimensional and nanoscale systems

Chair: Axel van de Walle
  • 13.30 - 14.00 Bernd Schönfeld (Department of Materials, ETH Zürich, Switzerland) ”Bulk and near-surface microstructure of alloys – diffuse scattering studies”
  • 14.00 - 14.30 Harald Reichert (Max-Planck-Institut, Germany) “Fluctuations in binary alloys”
  • 14.30 - 15.00 Micha Polak (Ben-Gurion University, Israel) “Extracting coordination-dependent bond-energy variations from surface-energy anisotropies for the study of alloy nanocluster surface properties”
  • 15.00 - 15.30 Hugues Dreysse (Institut de Physique et Chimie des Matériaux de Strasbourg, France) "Equilibrium size distribution of 1D surface clusters”
  • 15.30 - 16.00 Coffee

Session VI. Nitrides and semiconductor alloys

Chair: A. Zunger
  • 16.00 - 16.30 Sandro Scandolo (International Centre for Theoretical Physics, Italy) "Dinitrogen units in a new class of transition metal nitrides"
  • 16.30 - 17.00 Joerg Neugebauer (Max-Planck-Institute, Germany) “Thermodynamic versus Kinetic Stabilization of Short and Long-Range Order in Nitride Based Alloys”
  • 17.00 - 17.30 Pavel Korzhavyi (Royal Institute of Technology, Sweden) “Atomic and magnetic ordering in dilute magnetic semiconductors: effects of charge state”

Poster session II

  • 18.00 - 19.00 Poster session II

  • 19.00 - 20.30 Dinner
  • 20.30 -          Poster session II

Tuesday, June 19

Session VII. Hydrides and oxides

Chair: M. Asta
  • 09.00 - 09.30 Chris Wolverton (Northwestern University, USA), “Discovery of Novel Hydrogen Storage Materials: An Atomic Scale Computational Approach”
  • 09.30 - 10.00 Sergei Simak (Linköping University, Sweden) “Doped ceria from first principles”
  • 10.00 - 10.30 Ben Burton (National Institute of Standards and Technology, USA), "The effects of chemical order and Pb-O divacancies on the ferroelectric to relaxor transition in Pb(Sc_1/2Nb_1/2)O3”
  • 10.30 - 11.00 Coffee

Session VIII. Surface effects

Chair: I. A. Abrikosov
  • 11.00 - 11.30 Börje Johansson (Royal Institute of Technology, Sweden) “Stacking-fault energies in stainless steels”
  • 11.30 - 12.00 Marcel Sluiter, (Delft University of Technology, The Netherlands) “Phase stability of carbide phases in alloyed steel from first principles”
  • 12.00 - 12.30 Adam Kiejna (University of Wroclaw, Poland) “Effect of chromium on grain boundary cohesion in iron”
  • 12.30 - 13.30 Lunch

Session IX. Alloys as structural materials

Chair: A. Ruban
  • 13.30 - 14.00 Dario Alfe (University College London, UK), "Absolute rate of thermal desorption from first-principles simulation"
  • 14.00 - 14.30 Matti Alatalo (Lappeenranta University of Technology, Finland) “The role of phonons and surface defects in O2 adsorption on Cu(100)”
  • 14.30 - 15.00 Mark Asta (University of California, Davis, USA) ” Nanometer-Scale Phase Separation in Epitaxial Alloy Films”
  • 15.00 - 15.30 Coffee
  • 15.30 - 17.00 Discussion and closing


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Last updated: 06/12/07