Statics and Dynamics of Alloy Phase Transformations

725 Pages·1994·20.66 MB·English

by  B. L. Györffy (auth.)

Statics and Dynamics of Alloy
Phase Transformations
NATO ASI Series
Advanced Science Institutes Series
A series presenting the results of activities sponsored by the NA TO Science
Committee, which aims at the dissemination of advanced scientific and technological
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o
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Recent Volumes in this Series
Volume 317 -Solid State Lasers: New Developments and Applications
edited by Massimo Inguscio and Richard Wallenstein
Volume 318 -Relativistic and Electron Correlation Effects in Molecules and Solids
edited by G. L. Malli
Volume 319 -Statics and Dynamics of Alloy Phase Transformations
edited by Patrice E. A. Turchi and Antonios Gonis
Volume 320 -Singular Limits of Dispersive Waves
edited by N. M. Ercolani, I. R. Gabitov, C. D. Levermore, and
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Volume 321 -TopiCS in Atomic and Nuclear Collisions
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Volume 324 -On Three Levels: Micro-, Meso-, and Macro-Approaches in Physics
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Series B: Physics
Statics and Dynamics of Alloy
Phase Transformations
Edited by
Patrice E. A. Turchi Antonios Gonis
and
Lawrence Livermore National Laboratory
Livermore, California
Plenum Press
New York and London
Published in cooperation with NATO Scientific Affairs Division
Proceedings of a NATO Advanced Study Institute on
Statics and Dynamics of Alloy Phase Transformations,
held June 21-July 3, 1992,
in Rhodes, Greece
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Llbrarv of Congress Cataloglng-In-Publlcatlon Data
StatIcs and dynamIcs of alloy phase transformatIons I edIted by
PatrIce E. A. TurchI and Antonlos Gonls.
p. cm. -- (NATO ASI serIes. SerIes B, PhysICS: v. 319)
-PublIshed In cooperatIon wIth NATO ScIentIfIc AffaIrs DIvIsIon."
"ProceedIngs of a NATO Advanced Study InstItute on StatIcs and
DynamIcs of Alloy Phase TransformatIons. held June 21-July 3. 1992.
In Rhodes, Greece"--T.p. verso.
Includes bIblIographIcal references and Index.
ISBN 0-306-44626-X
1. PhysIcal metallurgy--Congresses. 2. Phase transformatIons
(StatIstIcal physlcs)--Congresses. 3. Alloys--Metallography
-Congresses. I. TurChI. PatrIce E. A. II. Gonls. Antonlos. 1945-
. III. North AtlantIc Treaty OrganIzatIon. ScIentIfIc AffaIrs
DIvIsIon. IV. NATO Advanced Study InstItute on StatIcs and DynamIcs
of Alloy Phase TransformatIons (1992 : Rhodes, Greece) V. SerIes.
TN690.S77 1993
669' .9--dc20 93-50140
CIP
ISBN 0-306-44626-X
©1994 Plenum Press, New York
A Division of Plenum Publishing Corporation
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No part of this book may be reproduced, stored in a retrieval system, or transmitted in any
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otherwise, without written permission from the Publisher
PREFACE
The study of phase transformations in substitutional alloys, including order
disorder phenomena and structural transformations, plays a crucial role in understanding
the physical and mechanical properties of materials, and in designing alloys with desired
technologically important characteristics. Indeed, most of the physical properties,
including equilibrium properties, transport, magnetic, vibrational as well as mechanical
properties of alloys are often controlled by and are highly sensitive to the existence of
ordered compounds and to the occurrence of structural transformations. Correspondingly,
the alloy designer facing the task of processing new high-performance materials with
properties that meet specific industrial applications must answer the following question:
What is the crystalline structure and the atomic configuration that an alloy may exhibit at
given temperature and concentration? Usually the answer is sought in the phase-diagram of
a relevant system that is often determined experimentally and does not provide insight to the
underlying mechanisms driving phase stability.
Because of the rather tedious and highly risky nature of developing new materials
through conventional metallurgical techniques, a great deal of effort has been expended in
devising methods for understanding the mechanisms contrOlling phase transformations at
the microscopic level. These efforts have been bolstered through the development of fully
ab initio, accurate theoretical models, coupled with the advent of new experimental methods
and of powerful supercomputer capabilities. Although the new theoretical and
computational advances still cannot be applied to very complicated commercial alloys, they
have succeeded in producing phase diagrams for many simpler, binary alloys that are in
fairly good agreement with experimental ones. Most importantly, these methods do allow a
microscopic understanding of the interactions that drive phase transformations and thus can
be used advantageously in alloy design.
These new developments can be classified into five distinct but often interrelated
categories. First, one must consider experimental techniques for the characterization of
alloy phase stability and related properties. On this front, techniques based on synchrotron
radiation are either finding new applications or sharpening existing ones. These methods
provide crucial information and often much needed insight into alloy phase stability and to
phase transformations. Second, the phenomenological thermodynamic approach, in
particular that of the CALPHAD school, has now progressed to the stage where phase
diagrams of complex, multicomponent systems are produced. This approach offers
guidance to experimental planning and has helped successfully with the interpretation of
data. Third, semi-phenomenological detemlinations of phase diagrams based on a proper
statistical description and the use of adjustable parameters are now providing a deeper
insight into the physics involved in phase transformations. Recently, versatile electronic
structure calculations relying on parameters which can be determined from ab initio studies
have been successfully incorporated into standard statistical mechanical treatments to
produce accurate phase diagrams. Fourth, refinements brought into already existing first
principles theories, along with the progress in computer capabilities, have allowed a proper
description of the ground-state properties of substitutional alloys. This last development
establishes a formal link between quantum mechanics and statistical thermodynamics which
in a number of cases allows the determination of phase stability properties solely on the
knowledge of the atomic numbers of the alloy constituents and the crystalline structure on
which the alloy is based. The fundamental understanding as well as the predictive power
gained through this link make the connection between theory and experiment a reality.
Finally, and parallel to these efforts, the theoretical understanding of structural phase
transfOlmations has improved, with the advent of elaborate molecular dynamics simulations
and the selection of appropriate interparticle potentials. Similarly, advances have also been
made in understanding the kinetics of phase transformations. This is a crucial development
because kinetics may often play the decisive role in determining whether or not a given
transformation, even if favored energetiCally, will take place.
In 1982, a NATO-ASI on "The Electronic Structure of Complex Systems"
presented with some details the quantum mechanical aspects of the ground state properties
of alloys. The foundation of an alloy theory was strengthened by another Institute, in
1987, on "Alloy Phase Stability", where the quantum mechanical and statistical aspects of
alloy phase formation were thoroughly presented, and some of the main issues of phase
stability were addressed. As is indicated above, much effort has been devoted since the last
AS! both at a formal and computational levels. This effort has demonstrated the
increasingly successful predictive capabilities of ab initio calculations, has provided
theoretical understanding of kinetics and of structural transformations, and has produced a
coherent picture of alloy theory and its connection to experiment.
The present proceedings from the ASI on "Statics and Dynamics of Alloy Phase
Transformations", held in Rhodes, Greece, from June 21 to July 3, 1992, focuses
primarily on these recent experimental, theoretical and computational developments in the
study of alloy phase transformations. At the same time, it also provides a direct connection
with the material covered in the last two NATO ASl's mentioned above. Specifically, the
following topics are addressed:
On the experimental front, the impact of x-ray and neutron diffuse scattering
techniques in studying ordering phenomena and atomic displacement fields
in alloys. The new developments in the determination of alloy phase
stability by the so-called CALPHAD approach. Finally, the rich field of
experimental deSign and processing of stable as well as metastable allOYS,
including the new class of quasi-crystalline materials.
2 On the quantum mechanical front, the first-principles theories of structural
transformation, and of the order-disorder transformation in semi-conductor,
sp-bonded, and transition metal alloys.
3 Monte-Carlo simulations as well as analytical studies of kinetics of solid
solid transformations, and molecular-dynamics simulations of phase
transformations in solids. These topics complement the corresponding
discussions given in the quantum mechanical component of the conference.
Every attempt was made to assure continuity of presentations between theory and
experiment, with ample opportunity for questions and subsequent discussions. In
addition, we hope to consolidate a serious dialog between groups of experimental scientists
and metallurgists on one hand and theoretical physicist on the other that will hopefully
continue long into the future.
As it is stated above, we aimed at a three part coverage of "Statics and Dynamics of
Alloy Phase Transformations": Experiment" and Phenomenology, Electronic Structure
Studies, and finally Statics, Kinetics and Dynamics of Alloy Transformations. In order to
keep the coverage coherent, we concentrated primarily on metallic systems, although two
lectures on semiconductor and sp-bonded alloys are included. For the same reason, we
stayed away from extensive discllssions of very specific topics, e.g., metastable phases,
irradiation induced phase formation, but such topics are included as parts of presentations
or in contributed papers.
vi
In order to ensure the smooth running and the overall success of the school, we
solicited the aid of four scientists with strong international reputations to act in the role of
an organizing committee. These scientists are: Dr. Francrois Ducastelle (Fr), Prof. Balazs
L. Gyorffy (UK), Prof. Gerhard Inden (Ger) and Thaddeus B. Massalski (USA). They,
as well as the lecturers, accepted their respective tasks enthusiastically.
Scientists of eminent standing in their respective fields served as lecturers. Each
lecturer addressed questions from the audience at the end of his/her presentation. The
audience represented eleven member countries of NATO, and ten non-member countries.
A list of invited lecturers and of participants is provided in the last pages of this volume
As directors of this ASI and as editors of the proceedings, we would like to take
this opportunity to thank all those whose efforts contributed to the success of this
endeavor. We greatly appreciate the work of the invited speakers to produce lecture
materials that were of tutorial character, and of being present during the ASI to answer
questions and hold discussions with the participants to the AS!. We also thank the
participants for their attention and attendance. Of equal importance to the success of the
ASI was the competent handling of the conference onsite by Mania Bessieri and her staff of
the Congress Center "Organization Idea" in Athens. They arranged every detail, from
meeting arriving participants at the airport, duplicating and distributing materials during the
conference, programming social events for accompanying guests, and assuring a smooth
departure of the participants at the conclusion of the AS!.
In addition to the main sponsorship provided by the NATO Scientific Affairs
Division, the directors wish to express their gratitude for the co-sponsorship of the meeting
by the US Department of Energy through the Department of Chemistry and Materials
Science of the Lawrence Livermore NaLional Laboratory, and the US National Science
Foundation through the Center for Computational Sciences of the University of Kentucky.
These institutions provided financial, and in the case of the Lawrence Livermore National
Laboratory, technical support that were essential to the success of this AS!. Finally, the
staff at Plenum did an excellent work in bringing forth this proceedings.
P. E. A. Turchi
A. Gonis
April 1993
vii
CONTENTS
Opening Remarks ......................................................................................... ,1
B. L. GyOrffy
EXPERIMENT AND PHENOMENOLOGY
Invited Papers
Experimental Determination Of Phase Diagrams ..................................................... 17
G.lnden
Phenomenological Calculations Of Phase-Equilibria: The Calphad Approach .................. .45
A. P. Miodownik
Phase Stability Of AI3X Alloys (X=Ti, Zr, Hf) ...................................................... 81
R. B. Schwarz, P. B. Desch, and S. Srinivasan
Diffuse Scattering Determination Of Short Range Order In Alloys ............................... 10 3
W. Schweika
Introduction To The Physics Of Quasicrystals ...................................................... 127
~ and D. Gratias
Contributed Papers
Thermodynamically Improbable Phase Diagram Features ......................................... 155
H. Okamoto and T. B. Massalski
Formation Of Electron Phases In Binary s,p-Bonded Metal Alloys Under
High Pressure .................................................................................... 163
V. F. Degtyareva and E. G. Ponyatovskii
In-Situ Diffuse Scattering Of Neutrons In Alloys And Application
To Phase Diagram Determination .............................................................. 171
R. Caudron, M. Sarfati, M. Barrachin, A. Finel, and F. Ducastelle
Short-Range Order And Pair Interactions In Binary Nickel Alloys .............................. 175
B. SChOnfeld
Verification Of Interatomic Interaction Energies By Means Of Monte-Carlo
Simulation Of Short-Range Order And Internal Friction Spectra .......................... 179
M. S. Blanter
Oral presentations were given by the authors whose names are underlined.
ix
Separation Of Chemical And Topological Disorder In ASAXS Experiments ................... 185
H.-G. Haubold
Long-Range Ordering And Disordering In Cu-Pt. ................................................. 191
C. Scholz, B. Urban-Erbil, and W. Pfeiler
Orientational Phase Transitions In Alloys ........................................................... 195
M.-L. Saboun&i, G. K. Johnson, and D. L. Price
X-ray Absorption Spectroscopy Investigations Of Atomic Reordering At
ZnTe/CdSe Interfaces ........................................................................... 203
K. M. Kemner, B. A. Bunker, H. Luo, N. Samarth, J. K. Furdyna,
M. R. Weidmann, and K. E. Newman
L12-D022 Competition In The Quasi-Binary (Pt,RhhV And (Pd,Rh)}V Alloys ............... 207
E. Cabet and A. Loiseau
A TEM Survey On ()'/~' Composite Precipitates In An AI-2.5%Li-0.15%Zr Alloy ............ 211
A. Sakir Bor
The Effect Of Volume Fraction On y' (Ni3Si) Precipitate Coarsening
In Ni-Si Alloys ................................................................................... 215
M. Meshkinpour, A. Maheshwari, and A. J. Ardell
Ion Damage Of Quasicrystalline Thin Films Of AI83Mn.17 ....................................... 219
J. L. Robertson, X. Jiang, S. C. Moss, S. Hashimoto, K. G. Kreider,
D. C. Jacobson, and 1. M. Poate
ELECTRONIC APPROACH TO STABILITY AND TRANSFORMATIONS
Invited Papers
The Energetics Of Ordered Intermetallic Alloys (Of The Transition Metals) .................... 227
R. E. Watson, M. Weinert, J. W. Davenport, G. W. Fernando,
and L. H. Bennett
Quantum Theory Of Structure: Crystals And Quasicrystals,
Melts And Glasses ............................................................................... 269
J. Hafner
First Principles Theory Of Disordered Alloys And Alloy Phase Stability ....................... 305
G. M. Stocks, D. M. Nicholson, W. A. Shelton, B. L. Gyorffy,
F.1. Pinski, D. D. Johnson, J. B. Staunton, B. Ginatempo,
P. E. A. Turchi, and M. Sluiter
First-Principles Statistical Mechanics Of Semiconductor Alloys
And Intermetallic Compounds ................................................................. 361
A. Zunger
Displacive Phase Transformations And Phonons .................................................. 421
B. N. Harmon
Contributed Papers
On Significance Of The Local Lattice Distortions, Bandstructure Variations
And Charge Transfer Effects For Configurational Interactions In
Substitutional Alloys ........................................................................... 435
S. V. Beiden, G. D. Samolyuk, V. G. Vaks and N. E. Zein
x
Calculations Of Elastic Moduli From First Principles ............................................ .439
D. A. PapaconstantQPoulos and D. J. Singh
First Principles Studies Of Electronic Structure And Mechanical
Properties Of Metallic Alloys .................................................................. .443
K. Masuda-Jindo, K. Kokko, and K. Terakura
Electronic Structure Of Planar Defects In Ordered And Disordered
High Temperature Intermetallics .............................................................. .447
J. M. MacLaren and C. Woodward
Bonding Mechanisms And Interatomic Forces In Ni-Al Liquid Alloys ......................... .453
A. Pasturel
Full-Potential CPA Theory Using Rectangular Matrices ......................................... .457
R. K. Nesbet
Fully Relativistic Multi-Site Interactions ............................................................ .461
P. Weinberf:er, L. Udvardi, R. Schnee weiss, and B. 1. Bennett
STATICS OF ALLOY TRANSFORMATIONS
Invited Papers
Monte Carlo Simulations Of Alloy Phase Transformations ...................................... .467
K. Binder
The Cluster Variation Method And Some Applications ........................................... .495
A. Finel
Contributed Papers
A Combined Monte Carlo and Cluster Variation Approach For
Calculating Gibbs Energies And Chemical Potentials ....................................... 541
C. Bichara and G. Inden
The Direct Monte Carlo Method For Calculating Alloy Phases ................................... 545
J. S. Faulkner, E. A. Horvath, Y. Wang, and G. M. Stocks
Ground States And Ordering In Semiconducting (Chalcopyrite)-
(Zinc Blende) Alloys ............................................................................ 553
K. E. Newman, T. Kim, and X. Xiang
LMTO/CVM Calculations Of Bcc-Based Phase Ordering
In The System Fe-Be ............................................................................ 557
B. P. Burton and A. Pasture1
Ordering And Displacive Transformations In Ni-AI Alloys ....................................... 561
M. Sluiter and P. E. A. Turchi
The Gibbs Energy Of Transition Metal Compounds. .............................................. 567
G. Grimvall, 1. Hligland, and A. F. Guillermet
AB Initio Computation Of The Fcc Pd-V Phase Diagram ......................................... 571
G. Ceder, P. D. Tepesch, C. Wolverton, and D. de Fontaine
xi