THERMODYNAMIC AND STRUCTURAL PROPERTIES OF MATERIALS PROGRAM AND ABSTRACTS

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 PbSc_1/2Nb_1/2O₃ 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

Benjamin Burton
benjamin.burton@nist.gov
phone: (301)-975-6043
fax:  (301)-975-5334

Duane D. Johnson
duanej@uiuc.edu
(217)-265-0319