8:50 Welcoming Remarks
9:00 G.
Ceder
Dramatic Electronic Structure Effects in the Thermodynamic
and Kinetic Behavior of Transition Metal Oxides
9:30 A.
Zunger
Mixed-Basis Cluster Expansion for First Principles Alloy Thermodynamics
10:00 COFFEE
10:30 R.
Resta
Charges and Multipoles in Condensed Matter: Their Relevance for
Macroscopic Polarization and Infrared Spectra
11:00 C.
Wolverton
The Role of Quantum Mechanics in ``Virtual Aluminum Castings''
11:30 M.
Mehl
Tight-Binding Parametrizations for Large Scale
Materials Science Computations
12:00 LUNCH
1:30 D.
Johnson
Effects of Partial Order in Alloys: Connecting Descriptions of Finite-T,
Chemical Linear-Response and T=0 K Band-Structure Calculations
2:00 P.
Ghosez
First-Principles Study of BaTiO3 Ultra-Thin Films
2:30 X.
Gonze
Linear-Response Identification of Phase Instabilities
3:00 F.
Ducastelle
Theory of Dynamical Effects in Diffuse Scattering
3:30 COFFEE
4:00 A.
Filippeti
A Self-Interaction Corrected Ultrasoft Pseudopotential Scheme for
Highly Correlated and Magnetic Systems
4:30 P.
Turchi
Alloy Thermodynamics: From Ab-Initio to Phenomenology
5:00 S.
G. Fries
From Hamiltonians to Industrial Alloys: the Gaps,
the Achievements and Some Perspective
8:50 Announcements
9:00 A.
Finel
The Phase Field Method: Microstructures Evolutions in
Alloys and Dislocations Dynamics
9:30 T.
Mohri
Some Considerations on CVM, PPM and Phase Field Method
10:00 COFFEE
10:30 B.
Nestler
Phase-Field Modelling of Multi-Phase Solidification and
Polycrystalline Grain Structure Evolution
11:00 M.
Plapp
Phase-Field Simulations of Solidification Microstructures
11:30 B.
Appolaire
Modelling of Microstructure Evolutions due to
Phase Transformations in Titanium Alloys
12:00 LUNCH
2:00 L-Q.
Chen
Phase Transformation and Microstructure Evolution in
Systems Subject to Internal and External Stress Fields
2:30 M.
Haataja
Dynamics of Dislocations and Surface Instabilities in
Misfitting Heteroepitaxial Films
3:00 F.
Leonard
Spinodal Decomposition in the Presence of Dislocations
3:30 COFFEE
4:00 M.
Nastar
The Spinodal Decomposition Analysed by a
Self-Consistent Mean-Field Theory
4:30 D
de Fontaine
Looking for Deep Eutectics in Binary and Ternary Systems
5:00 F.
Willaime
Sulfur Impurities in Zirconium: Ab-Initio Study
in the Bulk and in Screw Dislocations
5:30 A.
Ardell
Influencing Precipitate Morphology, Spatial Correlations and the Anomalous
Volume-Fraction Dependence of Coarsening Rates in Binary Ni-Base Alloys
8:50 Announcements
9:00 Y.
Le Bouar
Precipitation Kinetics from EAM Potentials: Influence
of the Vacancy Jumps Activation Barriers
9:30 J.
Iniguez
Developments in the Effective-Hamiltonian Simulation of Phase Transitions
10:00 COFFEE
10:30 E.
Cockayne
Modeling Domains in PbSc1/2Nb1/2O3
Using an
Effective Hamiltonian Approach
11:00 B.
Noheda
Universal Phase Diagram for High Piezoelectric Perovskites
11:30 I.
Levin
Chemical/Displacive Ordering in Complex Perovskites
12:00 LUNCH
1:30 D.
Singh
Lattice Distortions and Local Structure in Piezoelectric Pb(Zr,Ti)O3
Alloys
2:00 A.
George
Anomalous properties in ferroelectrics induced by atomic ordering
2:30 H.
Krakauer
Charge Transfer Electrostatic Model of Compositional Order in
Perovskite Alloys
3:00 A.
Rappe
Investigating Local Structure of Complex Oxides
3:30 COFFEE
4:00 L.
Boyer
A Self-Consistent Atomic Deformation Model for Bonding Charge
4:30 A.
Quong
Alpha - BCT - HCP transition in CE from first principles
5:00 D.
Teter
Molecular Level Design of High-Performance Sorbents
8:50 Announcements
9:00 M.
Asta
Atomic-Scale Modeling of Solid-Liquid Interfaces
and Phase-Equilibria in Alloys
9:30 J.
Hoyt
Thermodynamic and Kinetic Properties of Solid-Liquid Interfaces
from Atomistic Simulations
10:00 COFFEE
10:30 V.
Ozolins
First-Principles Theory of Elastic Relaxations and
Lateral Composition Modulation in Ultrathin Alloy Films
11:00 R.
Tetot
Atomic-Scale Modeling of Intergranular and Superficial Segregation
11:30 R.
Drautz
Segregation and Ordering at the (110) Surface of Ni-rich NiAl
12:00 LUNCH
1:30 V.
Blum
Surface segregation in bcc-based Fe-Al and Co-Al alloys:
The role of bulk-like ordering interactions
2:00 M.
Sluiter
Ab Initio Calculations of Hydrogen Adsorption on Graphene
2:30 H.
Dreysse
Multiatom Interactions due to Misfit Strain in Coherent Heteroepitaxy
3:00 H.
Reichert
Scattering Methods for the Determination Short-Range Order
and Strain-Induced Effects in Binary Alloys
3:30 COFFEE
4:00 V.
Bugaev
Reciprocal-Space Methods for the Statistical Thermodynamics
of Alloys with Atomic Size-Mismatch
4:30 V.
Milman
Ab Initio Studies of Pressure-Induced Structural and
Electronic Changes in Inorganic Crystals
5:00 A.
Loiseau
Role of the Metal Catalyst in the Formation and Growth of
Carbon Single-Wall Nanotubes
5:30 E.
Clouet
First principle study of the solubility of Zr in Al
8:50 Announcements
9:00 K.
Matsuda-Jindo
Application of Continuous Displacement Treatment of
Cluster Variation Method to Phase Transformation of Materials
9:30 C.
Colinet
Prediction of One Dimensional Long Period Structure Formation
From Ab initio Calculations in Al3Ti and Cu3Pd
Compounds
10:00 COFFEE
10:30 A.
Pasturel
Theoretical Approach of Phase Selection in Refractory Metals and Alloys
11:00 CLOSING REMARKS and DISCUSSION
12:00 LUNCH