PROGRAM

Second International Alloy Conference
(IAC-2)
An Interdisciplinary Approach to the Science of Alloys in Metals, Minerals and Other Materials Systems

August 8-13, 1999
Davos, Switzerland

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

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

Sunday, August 8, 1999

5:00 pm - 7:00 pm Registration

7:00 pm - 9:00 pm Dinner

9:00 pm - 10:00 pm Opening Reception
All meals will be at the Cresta Sun Hotel.
All Technical Sessions will be at the Congress Center.

Monday, August 9, 1999

7:00 am - 8:30 am Breakfast

8:30 am - 8:45 am Welcome and Introductions
Tony Gonis, Conference Co-Chair
Norm Stoloff, UEF Technical Liaison
Barbara Hickernell, Conferences Director, UEF

Session IA: Thermodynamics of Alloys: Ordering
Chairperson: A. Meike

8:45 am - 9:25 am E. K. H. Salje
Ordering mechanisms in minerals

9:25 am - 9:45 am H. Lang
Ordering kinetics in B2-FeAl

9:45 am - 10:05 am V. Vaks
Kinetic features of non-simplest alloy orderings: DO3, L12, and L10 type orderings

10:05 am - 10:25 am M. Spanl
Short-range ordering kinetics and microstructural development during post-deformation annealing

10:25 am - 10:55 am Coffee Break

Session IA: Thermodynamics of Alloys: Ordering
Chairperson: K. Masuda-Jindo

10:55 am - 11:35 am F. Schmidt
Order and disorder phenomena at surfaces of binary alloys

11:35 am - 11:55 am R. V. Chepulskyy
Analytical description of the short-range order in alloys with many-body atomic interactions

11:55 am - 12:15 pm B. Wuensch
Changes in the atomic coordinates and state of anion and cation order induced by alloying in Y2[M(2)YM(1)1-Y]2O7 solid solution systems

12:15 pm - 12:35 pm S. I. Simak
Ordering in Cu2/NiZn: a first-principles Monte- Carlo study

12:45 pm - 2:00 pm Lunch

2:00 pm - 4:45 pm Ad hoc sessions and/or free time

4:45 pm Coffee Service

Session IB: Thermodynamics of Alloys: Kinetics and diffusion
Chairperson: G. Grimvall

5:00 pm - 5:40 pm W. E. Glassley
Using arrested solid-solid multiphase reactions in geological materials to deduce the rate of crystal uplift

5:40 pm - 6:00 pm M. Athenes
Kinetics of phase separation in a binary alloy: influence of the atomic mobilities

6:00 pm - 6:20 pm K. Rajan
Self Assembly in epitaxial semiconductor alloys

6:20 pm - 6:40 pm P. A. Khorzhavyi
Ab initio study of vacancies in metals and compounds

6:40 pm - 7:00 pm W. Pfeiler
Point defect energies in L12-ordered Ni3Al

7:00 pm - 7:15 pm Discussion

7:30 pm - 9:00 pm Dinner

9:00 pm - 10:00 pm Social Hour

Tuesday, August 10, 1999

7:00 am - 8:00 am Breakfast

Session IC: Thermodynamics of Alloys : phase stability and transformation
Chairperson: W. E. Glassley

8:00 am - 8:40 am S. Saxena
Application of synchrotron light, CCD-devices and lasers to the study of materials

8:40 am - 9:00 am K. Masuda-Jindo
Effects of continuous atomic displacement on the phase stability of metallic alloys

9:00 am - 9:20 am G. Grimvall
Dynamical lattice instabilities in alloy phase diagrams

9:20 am - 9:40 am S. Fries
Computational thermodynamics: modelling and applications

9:40 am - 10:00 am T. Mohri
Susceptibility near the transition temperature calculated from first-principles

10:00 am - 10:30 am Coffee Break
Chairperson: D. Papaconstantopoulos

10:30 am - 11:10 am W. Schweika
Diffuse scattering of Cu-Au alloys: displacements and Fermi-surface effects

11:10 am - 11:30 am V. Vinograd
Maximization of cluster entropy via an irreversible algorithm: application to the cluster variation method

11:30 am - 11:50 am C. Colinet
CVM calculations of the solid-state equilibria in the Fe-Co phase diagram

11:50 am - 12:10 pm S. Shallcross
Onsager cavity field in statistical mechanics of alloys

12:30 pm - 2:00 pm Lunch

2:00 pm - 4:45 pm Ad hoc sessions and/or free time

4:45 pm Coffee Service

Session II: Focused Session on Surfaces and Multilayers
Chairperson: J. S. Faulkner

5:00 pm - 5:40 pm H. L. Fraser
Ordering states and phase transformations in intermetallics and thin films

5:40 pm - 6:00 pm A. V. Ruban
Random surface alloys: CPA versus super-cell approach

6:20 pm - 7:00 pm S. Mahajan
Two-dimensional phase separation and atomic ordering in mixed III-V layers

7:00 pm - 7:20 pm Z. Chen
The evaluation of the fracture strain of ITO films on polymeric substrates

7:20 pm - 7:45 pm Discussion

8:00 pm - 9:30 pm Dinner

9:30 pm - 10:30 pm Social Hour

Wednesday, August 11, 1999

07:00 am - 09:00 am Breakfast

Session II: Focused Session on Surfaces and Multilayers
Chairperson: T. Mohri

8:00 am - 8:40 am J. Kudrnovsky
Ab initio theory of perpendicular transport in magnetic multilayers

8:40 am - 9:20 am J. Rustad
Molecular dynamics simulation of iron oxide-water interfaces with classical potentials

9:20 am - 10:00 am T. Barbee
Unique aspects of phase transformations in multilayers

10:00 am - 10:30 am Coffee Break

Session IC: Thermodynamics of Alloys : phase stability and transformation
Chairperson: K. Rajan

10:30 am - 11:10 am J. Wong
In-situ chemical dynamics and phase transformation under steep thermal gradients using time-resolved and spatially resolved diffraction

11:10 am - 11:30 am B. Bokhonov
Application of transmission electron microscopy for in situ studies of the formation of intermetallic compounds

11:30 am - 11:50 am A. V. Ruban
Crystal-structure effect in transition metals and alloys

11:50 am - 12:10 pm M. Gubinsky
One-stage Copper alloy recuperation from bimetallic pipe waste

12:30 pm - 7:30 pm Boxed Lunch and Optional Excursion

19:00 - 20:30 Dinner

20:30 - 21:30 Social Hour

Thursday, August 12, 1999

7:00 am - 8:00 am Breakfast

Session III: Electronic Structure and Properties
Chairperson: W. H. Butler

8:00 am - 8:40 am J. S. Faulkner
Tests of the polymorphous coherent potential approximation

8:40 am - 9:20 am A. Lodder
Electromigration and electronic structure

9:20 am - 9:40 am T. C. Schulthess
Electronic structure and antiferromagnetic ordering in FCC FeMn

9:40 am - 10:00 am V. Milman
Ab initio study of Aluminosilicate garnets: structure, compressibility, and site disorder

10:00 am - 10:30 am Coffee Break

Session III: Electronic Structure and Properties
Chairperson: S. G. Fries

10:30 am - 11:10 am D. Papaconstantopoulos
Tight-binding method for metals insulators and semiconductors

11:10 pm - 11:30 pm B. Klein
A real-space, finite element approach to large scale electronic structure calculations

11:30 pm - 11:50 pm S. Znam
Bond-order potentials for transition metal based binary alloys:titanium-aluminum alloys

11:50 pm - 12:10 pm M. Menon
Tight-binding molecular-dynamics studies of relaxation around copper substitutional additive in Ni

12:10 pm - 12:30 pm P. James
Ab initio calculations of 3d alloys

12:45 pm - 2:00 pm Lunch

2:00 pm - 4:45 pm Ad hoc sessions and/or free time

4:45 pm Coffee Service

Session IV: Mechanical Properties
Chairperson: P. E. A. Turchi

5:00 pm - 5:40 pm A. Lozovoi
Point defects in Al-rich NiAl alloys under pressure

5:40 pm - 6:00 pm H. Kokawa
Grain boundary structure dependence of carbide precipitation in sensitized austentic stainless steel

6:00 pm - 6:20 pm T. Watanabe
Grain boundary engineering for the control of structure-dependent intergranular oxidation and fracture in nickel-40at% iron alloy

6:20 pm - 6:40 pm S. Hanada
Deformation and fracture of TiC/Mo(Nb) in-situ composites

6:40 pm - 7::00 pm A. Ohta
Doubled fatigued strength of box welds using low transformation temperature welding material

7:00 pm - 7:20 pm Sayak
Nanophase nickel-molybdenum alloys

7:45 pm - 9:45 pm Conference Banquet

9:45 pm - 11:00 pm Social Hour

Friday, June 25, 1999

7:00 am - 9:00 am Breakfast

Session II: Focused Session on Surfaces and Multilayers
Chairperson: A. Gonis

8:00 am - 8:40 am W. H. Butler
Electronic transport in disordered magnetic multilayers

8:40 am - 9:20 am B. L. Györffy
Oscillatory magnetic coupling across alloy spacers in metallic multilayers and the corresponding Fermi surface

9:20 am - 10:00 am J. Tobin
Elementally specific magnetometry of alloys: surfaces and ultra thin films

10:00 am -10:15 am Gonis, Meike, Rajan, Turchi
Conference Close

12:00 noon Lunch (or boxed lunch by prior sign-up)

Poster: Surfaces and Multilayers

M. Yandouzi
Thin films NiAl evaporated onto Ag/NaCl study by CTEM and HRTEM

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