Preliminary Program

Third International Alloy Conference (IAC-3)
An Interdisciplinary Approach to the Science of
Alloys in Metals, Minerals and Other Materials Systems

June 30 - July 5, 2002
Hotel Estoril Sol
Estoril /Cascais (near Lisbon), Portugal

Conference Co-Chairs:
A. Gonis, A. Meike, and P.E.A. Turchi
Lawrence Livermore National Laboratory
K. Rajan
Renssalaer Polytechnic Institute

United Engineering Foundation, Inc.
Three Park Avenue, 27th Floor
New York, NY 10016-5902
T: 1-212-591-7836 - F: 1-212-591-7441
engfnd@aol.com www.engfnd.org

We wish to thank the following organizations
for their financial support of the conference:

The Air Force Office of Scientific Research
The Army Research Office
The Lawrence Livermore National Laboratory
The Office of Naval Research
The Metals, Minerals and Materials Society

The United Engineering Foundation, Inc.

Posters

Sunday, June 30, 2002

5:00 pm - 7:00 pm Registration

6:00 pm - 8:00 pm Reception

8:00 pm - 10:00 pm Dinner

Monday, July 1, 2002

7:00 am - 8:00 am Breakfast

8:00 am - 8:30 am Welcome and Introductions
Tony Gonis, Conference Co-Chair
Norm Stoloff, UEF Technical Liaison

Session I:
Chairperson: Surendra Saxena

8:30 am - 9:00 am COMPUTER SIMULATION OF MOLTEN AND GLASSY SILICA AND ITS MIXTURES WITH SODIUM OXIDE AND ALUMINIUM OXIDE
Kurt Binder, Johannes Gutenberg Universitat Mainz, Germany

9:00 am - 9:30 am PARTIAL DISORDER AND BONDING IN A2B2O7 PYROCHLORE SOLID SOLUTIONS AS A FUNCTION OF COMPOSITION AND TEMPERATURE
Bernhardt J. Wuensch, Massachusetts Institute of Technology, USA

9:30 am - 10:00 am THE BEHAVIOR OF SOLID SOLUTIONS IN GEOLOGICAL TRANSPORT PROCESSES: THE QUANTIZATION OF ROCK COMPOSITION BY FLUID-ROCK INTERACTION
Bernard Guy, Ecole des Mines, France

10:00 am - 10:30 am CATIONIC DISORDER INFLUENCE ON AB INITIO PHONON MODES IN THE MgAl2O4 SPINEL
Pascal Thibaudeau, C.E.A./ Le Ripault, France

10:30 am - 11:00 am Coffee Break

Session II
Chairperson: Goran Grimvall

11:00 am - 11:30 am TEMPERATURE-DEPENDENT PROPERTIES OF FERROMAGNETIC SEMICONDUCTORS
Joseph Kudrnovsky, Institute of Physics AS CR, Czech Republic

11:30 am - 12:00 pm HETEROEPITAXIAL METAL GROWTH WITH INTERMIXING: A DFT-KMC APPROACH
Rossitza Pentcheva, University of Munich, Germany

12:00 pm - 12:30 pm AN ATOMIC SCALE STUDY OF PHYSICAL PROPERTIES OF DELTA PLUTONIUM AND Pu: Al ALLOYS
Bruno Siberchicot, CEA/DAM-DIF, France

12:30 pm - 1:00 pm TIGHT-BINDING STUDIES OF METALLIC AND SEMICONDUCTING ALLOYS Dimitri Papaconstantopoulos, Naval Research Laboratory, USA

1:00 pm - 4:30 pm Ad hoc sessions/free time

4:30 pm - 5:00 pm Afternoon Coffee

Session III
Chairperson: William J. Boettinger

5:00 pm - 5:30 pm MICROSCOPICAL DERIVATION OF GINZBURG-LANDAU-TYPE FUNCTIONALS FOR ALLOYS AND THEIR APPLICATIONS TO STUDIES OF ANTIPHASE AND INTERPHASE BOUNDARIES
V. G. Vaks, RRC Kurchatov Institute, Russia

5:30 pm - 6:00 pm WETTING BEHAVIOR IN THE Co-Pt SYSTEM
Yann Le Bouar, CNRS/ONERA LEM, France

6:00 pm - 6:30 pm PHASE-FIELD SIMULATIONS ON MICROSTRUCTURE EVOLUTION IN STEELS Janin Eiken, Access e.V., Germany

6:30 pm - 7:00 pm A COMPUTER MODEL OF CARBONITRIDE PRECIPITATION IN STEEL
Phillipe Maugis, IRSID - Arcelor Group, France

7:00 pm - 7:30 pm Discussion

8:00 pm - 9:30 pm Dinner

Tuesday, July 2, 2002

7:00 am - 8:30 am Breakfast

Session IV
Chairperson: Krishna Rajan

8:30 am - 9:00 am PRECIPITATION OF DISORDERED Ni-X SOLID SOLUTION PHASES IN OFF-STOICHIOMETRIC ORDERED Ni3X ALLOYS Alan J. Ardell, University of California at Los Angeles, USA

9:00 am - 9:30 am DEPENDENCE OF ORDERING PROCESS IN Ni-BASED 1 1/2 0 ALLOYS ON ALLOYING ELEMENTS
S. Hata, Kyushu University, Japan

9:30 am - 10:00 am VACANCY-MEDIATED PHASE TRANSFORMATIONS: HOMOGENEOUS OR HETEROGENEOUS?
W. Pfeiler, University of Vienna, Austria

10:00 am - 10:30 am PHASE DISTRIBUTION AND TRANSFORMATION DYNAMICS USING IN-SITU SYNCHROTRON DIFFRACTION METHODS
Joe Wong, Lawrence Livermore National Laboratories, USA

10:30 am - 11:00 am Coffee Break

Session V
Chairperson: Tetsuo Mohri

11:00 am - 11:30 am A DIFFUSION MOBILITY DATABASE FOR Ni-BASE
SUPERALLOYS
William J. Boettinger, NIST, USA

11:30 am - 12:00 pm FIELD MODEL FOR MULTICOMPONENT ALLOYS COUPLED TO THERMODYNAMIC DATABASES MULTIPHASE
Bernd Böttger, Access e.V., Germany

12:00 pm - 12:30 pm PHASE FIELD METHOD AND DISLOCATIONS
Alphonse Finel, LEM (ONERA-CNRS), France

12:30 pm - 1:00 pm PHASE FIELD MICROELASTICITY MODELING OF EVOLUTION OF COMPLEX STRUCTURES IN SINGLE AND POLYCRYSTALS
Armen Khachaturyan, Rutgers University, USA

1:00 pm - 4:30 pm Ad hoc sessions/free time

4:30 pm - 4:45 pm Afternoon Coffee

Session VI:
Chairperson: Tony Gonis

4:45 pm - 5:15 pm THE CONCENTRATION AND TEMPERATURE DEPENDENCE OF SHORT-RANGE ORDER PARAMETERS IN FCC BINARY ALLOYS
Sam Faulkner, Florida Atlantic University, USA

5:15 pm - 5:45 pm ALLOY THERMODYNAMICS: FROM AB INITIO TO PHENOMENOLOGY
Patrice E. A. Turchi, Lawrence Livermore National Laboratories, USA

5:45 pm - 6:15 pm TOWARD QUANTITATIVELY ACCURATE ALLOY THEORY: SCREENED GPM INTERACTIONS
A. V. Ruban, Technical University of Denmark, Denmark

6:15 pm - 6:45 pm FIRST-PRINCIPLES CALCULATIONS AND THERMODYNAMIC MODELING OF LAVES PHASES
Zi-Kui Liu, Pennsylvania State University, USA

6:45 pm - 7:15 pm ANOMALOUS STRUCTURAL AND ELECTRONIC PROPERTIES OF C3P4 SOLIDS
Y. P. Feng, National University of Singapore, Singapore

7:15 pm - 7:30 pm Discussion

8:00 pm - 9:30 pm Dinner

Wednesday, July 3, 2002

7:00 am - 8:30 am Breakfast

Session VII
Chairperson: Patrice Turchi

8:30 am - 9:00 am CURRENT AND FUTURE APPLICATIONS OF CALPHAD TECHNOLOGY
Larry Kaufman, Massachusetts Institute of Technology, USA

9:00 am - 9:30 am CHECKING EXPERIMENTAL DATA CONSISTENCY BY MEANS OF THE CALPHAD APPROACH
Suzana Fries, Access e.V., Germany

9:30 am - 10:00 am A THERMODYNAMIC RE-ASSESSMENT OF THE GOLD-TIN SYSTEM
Fred Hayes, University of Manchester, United Kingdom

10:00 am - 10:30 am MODELLING OF PHASE SEPARATION IN IRON-BASED TERNARY ALLOYS
Yoshiyuki Saito, Waseda University, Japan

10:30 am - 11:00 am Coffee Break

Session VIII
Chairperson: Alan Ardell

11:00 am - 11:30 am TEXTURE EVOLUTION DURING GRAIN GROWTH IN ELECTRODEPOSITED NANOCRYSTALLINE Ni-Fe ALLOYS
Yong Bum Park, Sunchon National University, Korea

11:30 am - 12:00 pm REJUVENATION OF DEFORMATION-INDUCED INTERGRANULAR CAVITIES BY MAGNETIC FIELD ANNEALING
Tadao Watanabe, Tohoku University, Japan

12:00 pm - 12:30 pm SIMULATION OF STRUCTURE AND THERMOPHYSICAL PROPERTIES OF HETEROGENEOUS CONDENSED MIXTURE
S. A. Rashkovsky, Moscow Institute of Heat Technology, Russia

12:30 pm - 1:00 pm COMBINATORIAL DESIGN OF ALLOYS AND MATERIALS INFORMATICS
Krishna Rajan, Rensselaer Polytechnic Institute, USA

1:15 pm Boxed Lunch Distribution and Departure for Optional Excursion. Free time for those not going on excursion.

8:00 pm - 10:00 pm Conference Banquet

Thursday, July 4, 2002

7:00 am - 8:30 am Breakfast

Session IX
Chairperson: Vaclav Drchal

8:30 am - 9:00 am THERMODYNAMICS OF EPSILON IRON AT HIGH PRESSURES AND TEMPERATURES
Surendra Saxena, Florida International University, USA

9:00 am - 9:30 am THERMODYNAMICS OF ALKALI-LANTHANIDE
HALIDES SYSTEMS:UNDERSTANDING, AND PREDICTING THE PROPERTIES OF SUCH SYSTEMS
Marcelle Gaune-Escard, Ecole Polytechnique, France

9:30 am - 10:00 am ORIGINS OF NON-STOICHIOMETRY AND VACANCY
ORDERING IN TITANIUM CARBIDE
Barry M. Klein, University of California, USA

10:00 am - 10:30 am AB INITIO STUDY OF VACANCY ORDERING IN TiCX
P. A. Korzhavyi, Royal Institute of Technology (KTH), Sweden

10:30 am - 11:00 am Coffee Break

Session X
Chairperson: Sam Faulkner

11:00 am - 11:30 am CHARGE TRANSFER AND STRAIN EFFECTS IN DISORDERED ALLOYS
Vaclav Drchal, Institute of Physics AS CR, Czech Republic

11:30 am - 12:00 pm ELECTRONIC PROPERTIES OF RANDOM ALLOYS: THE EMTO-CPA THEORY
Igor Abrikosov, Uppsala University, Sweden

12:00 pm - 12:30 pm CHARGE TRANSFERS IN METALLIC ALLOYS: A CHARGE EXCESS FUNCTIONAL THEORY
E. Bruno, University of Messina, Italy

12:30 pm - 1:00 pm ELECTRON SELF-ENERGIES IN SUBSTITUTIONALLY DISORDERED ALLOYS
A. Gonis, Lawrence Livermore National Laboratories, USA

1:00 pm - 4:30 pm Ad hoc sessions/free time

4:30 pm - 5:00 pm Afternoon Coffee

Session XI
Chairperson: Suzana Fries

5:00 pm - 5:30 pm DEPENDENCE OF ELASTIC CONSTANTS ON ALLOY COMPOSITION
Goran Grimvall, Royal Institute of Technology (KTH-SCFAB), Sweden

5:30 pm - 6:00 pm THEORETICAL STRENGTH, MAGNETISM AND STABILITY OF INTERMETALLIC COMPOUNDS
Mojmir Sob, Institute of Physics of Materials AS CR, Czech Republic

6:00 pm - 6:30 pm INVESTIGATION INTO REGULARITY IN BINARY SYSTEMS BY USING "PAULING FILE BINARIES"
Ying Chen, RACE - University of Tokyo, Japan

6:30 pm - 7:00 pm AB INITIO CALCULATIONS OF LONG PERIOD ANTIPHASE BOUNDARY STRUCTURES IN ALLOYS
Alain Pasturel, CNRS, France

7:00 pm - 7:30 pm Discussion

8:00 pm - 9:30 pm Dinner

Friday, July 5, 2002

7:00 am - 8:30 am Breakfast

Session XII
Chairperson: Alphonse Finel

8:30 am - 9:00 am STATISTICAL-THERMODYNAMIC DESCRIPTION OF THE ALLOYS WITHIN THE RING APPROXIMATION
R. V. Chepulskii, National Academy of Sciences, Ukraine

9:00 am - 9:30 am STUDY OF STRUCTURAL PHASE TRANSFORMATION AND PHASE STABILITY OF HCP METALS BY STATISTICAL MOMENT AND CLUSTER VARIATION METHODS
K. Masuda-Jindo, Tokyo Institute of Technology, Japan

9:30 am - 10:00 am ORDERING PROCESS ANALYZED BY PHASE FIELD METHOD, CVM AND PPM
Tetsuo Mohri, Hokkaido University, Japan

10:00 am - 10:30 am MONTE CARLO STUDY OF THE PRECIPITATION KINETICS OF Al3Zr IN Al
Emmanuel Clouet, Pechiney, Centre de Recherches de Voreppe, France

10:30 am - 11:00 am Coffee Break

Session XIII
Chairperson: Annemarie Meike

11:00 am - 11:30 am DEPOSITION OF HARD ALUMINA-BASED DISPERSED DIAMONDS COMPOSITE COATINGS
S. Yerakhavets, NAMATEX Systems Division, Belarus

11:30 am - 12:00 pm MICROSCOPICAL THEORY OF THE BIMETALLIC INTERFACE: ADHESION ENERGY OF THE SPHERICAL INCLUSION AND MATRIX
S. D. Kaim, Odessa National University, Ukraine

12:00 pm - 12:30 pm TRIBOLOGICAL PARAMETERS OF DEPOSITED MoS2 AND MoS2-ALUMINA COATINGS
M. Kireitseu, NAMATEX Systems Division, Belarus

12:30 pm - 1:00 pm MECHANICAL PROPERTIES OF ALUMINA-BASED COMPOSITES HARDENED BY CrC AND DIAMONDS
M. Istomin, NAMATEX Systems Division, Belarus

1:30 pm Discussion and close of conference

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POSTERS

PSEUDOPOTENTIAL THEORY OF THE SURFACE ENERGY AND TENSION OF THE LIQUID METALLIC ALLOYS
S.D.Kaim, Odessa National University, Ukraine

MANYPARTICLE INTERACTIONS IN METALLIC SYSTEMS AND SPONTANEOUS GENERATION OF INHOMOGENEOUS STATES
S.D.Kaim, Odessa National University, Ukraine

CHANGES OF LRO IN ANISOTROPIC L10-ORDERED FePd
W. Pfeiler, University of Vienna, Austria

CHARGE TRANSFERS IN METALLIC ALLOYS: A CPA THEORY
Leon Zingales, University of Messina, Italy

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