Stability of Materials

741 Pages·1996·30.08 MB·English

by  Kurt Binder (auth.), A. Gonis, P. E. A. Turchi, Josef Kudrnovský (eds.)

Stability of Materials
NATO ASI Series
Advanced Science Institutes Series
A series presenting the results of activities sponsored by the NATO Science Committee,
which aims at the dissemination of advanced scientific and technological knowledge,
with a view to strengthening links between scientific communities.
The series is published by an international board of publishers in conjunction with the
NATO Scientific Affairs Division
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and Physical Sciences Dordrecht, Boston, and London
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E Applied Sciences
F Computer and Systems Sciences Springer-Verlag
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H Cell Biology Paris, Tokyo, Hong Kong, and Barcelona
I Global Environmental Change
PARTNERSHIP SUB-SERIES
1. Disarmament Technologies Kluwer Academic Publishers
2. Environment Springer-Verlag
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The Partnership Sub-Series incorporates activities undertaken in collaboration with
NATO's Cooperation Partners, the countries of the CIS and Central and Eastern
Europe, in Priority Areas of concern to those countries.
Recent Volumes in this Series:
Volume 352 - History of Original Ideas and Basic Discoveries in Particle Physics
edited by Harvey B. Newmanand Thomas Ypsilantis
Volume 353 - Hadron Spectroscopy and the Confinement Problem
edited by D. V. Bugg
Volume 354 - Physics and Chemistry of Low-Dimensional Inorganic Conductors
edited by Claire Schlenker, Jean Dumas, Martha Greenblatt,
and Sander van Smaalen
Volume 355 - Stability of Materials
edited by A. Gonis, P. E. A. Turchi, and Josef Kudrnovsky
Series B: Physics
Stability of Materials
Edited by
A. Gonis and
P. E. A. Turchi
Lawrence Livermore National Laboratory
Livermore, California
and
Josef Kudrnovsky
Czech Academy of Sciences
Praha, Czech Republic
Plenum Press
New York and London
Published in cooperation with NATO Scientific Affairs Division
Proceedings of a NATO Advanced Study Institute on
Stability of Materials,
held June 25 - July 7, 1994,
in Corfu, Greece
NATO-PCO-DATA BASE
The electronic index to the NATO ASI Series provides full bibliographical references (with
keywords and/or abstracts) to about 50,000 contributions from international scientists
published in all sections of the NATO ASI Series. Access to the NATO-PCO-DATA BASE is
possible in two ways:
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Library of Congress Cataloging-in-Public.tion Data
Stablilty of materlals I edited by A. Gonls, P.E.A. Turchl, and Josef
Kudrnovskv.
p. cm. -- (NATO ASI series. Series S, Physics; v. 355)
"Publlshed In cooperatlon with NATO Scientific Affalrs Oivlsion."
"Proceedlngs of a NATO Advanced Study Instltute on Stability of
Materlals. held June 25-July 7, 1994, In Corfu, Greece"--T.p. verso.
Includes blbllographlcal references and indey.
Additional material to this book can be downloaded from http://extra.springer.com.
ISBN-13: 978-1-4613-8028-3 e-ISBN-13: 978-1-4613-0385-5
DOl: 10.1007/978-1-4613-0385-5
1. Electronlc structure--Congresses. 2. Alloys--Mathematlcal
models--Congresses. 3: Materials--Mathematical models--Congresses.
1. Gonis, Antonlos, 1945- II. Turchi, Patrice E. A.
III. Kudrnovsk{, Josef. IV. North Atlantlc Treaty Organlzatlon.
SClentlfic Affairs Oiv)S)on. V. NATO Advanced Study Institute on
Stabillty of Materlals (1994 Kerkyra, Greece) VI. Serles.
QCI76.8.E35S73 1996
620.1' 1299--dc20 96-18486
CIP
ISBN-13: 978-1-4613-8028-3
© 1996 Plenum Press, New York
A Division of Plenum Publishing Corporation
233 Spring Street, New York, N. Y. 10013
Softcover reprint of the hardcover 1st edition 1996
10987654321
All rights reserved
No part of this book may be reproduced, stored in a retrieval system, or transmitted in any
form or by any means, electronic, mechanical, photocopying, microfilming, recording, or
otherwise, without written permission from the Publisher
This project was sponsored by
The North Atlantic Treaty Organization (NATO)
through the Scientific Affairs Division
and was co-sponsored by
The U. S. Department of Energy through
Lawrence Livermore National Laboratory
and by
The National Science Foundation through
The University of Kentucky Center for Computational Sciences
PREFACE
Engineering materials with desirable physical and technological properties requires
understanding and predictive capability of materials behavior under varying external
conditions, such as temperature and pressure. This immediately brings one face to face
with the fundamental difficulty of establishing a connection between materials behavior
at a microscopic level, where understanding is to be sought, and macroscopic behavior
which needs to be predicted. Bridging the corresponding gap in length scales that
separates the ends of this spectrum has been a goal intensely pursued by theoretical
physicists, experimentalists, and metallurgists alike.
Traditionally, the search for methods to bridge the length scale gap and to gain the
needed predictive capability of materials properties has been conducted largely on a trial
and error basis, guided by the skill of the metallurgist, large volumes of experimental
data, and often ad hoc semi phenomenological models. This situation has persisted almost
to this day, and it is only recently that significant changes have begun to take place.
These changes have been brought about by a number of developments, some of long
standing, others of more recent vintage.
First, the introduction of quantum mechanics brought about the realization that
most, if not all, properties of materials can be traced to the behavior of electrons, the
"glue" that holds atoms together to form a solid. Second, methods for calculating the
electronic structure of matter have been continually sharpened and refined to the point of
determining the energetics of solid materials to within a fraction of a millirydberg. Third,
in parallel with these developments, extremely accurate models, based on first-principles
electronic structure calculations have evolved which allow the determination of
thermodynamic and mechanical properties of materials, such as alloy phase stability,
elastic constants, and bonding characteristics. These models make use of energetic
parameters which can be directly obtained from the results of electronic structure
calculations. Such calculations have been carried out by a number of means and various
approximations, chosen to suit particular materials or specific properties. One focus of
this effort is to understand the mechanisms by which materials, e.g., intermetallic alloys
and compounds, can be made to have technologically desirable mechanical properties
such as ductility, and the deformation characteristics that bring about this behavior.
This brings us to the point of very recent developments, on both the
theoreticaVcomputational and experimental fronts, and the main reason for convening a
NATO Advanced Study Institute (ASI) in the field of Stability of Materials. Namely,
computational methods have been refined and also developed so as to provide a unique
and powerful analytical and computational tool for the study of electronic structure.
Also, experimental techniques have been developed which allow increasingly deeper
probes into the microstructure of matter. Finally, computer simulation methods such as
Monte Carlo simulations and molecular dynamics are often implemented in terms of
parameters extracted out of first-principles calculations. Specifically, these new
developments are characterized by the following features.
1. Removal of the shape approximation (often assumed to be spherical) of the charge
distribution and the potential in the Wigner-Seitz cell of a material. A proper treatment of
the nonspherical cells in a material, the charge distribution and the potential, are
necessary for the accurate study of bonding mechanisms and phase stability.
2. Exact treatment of the SchrMinger and Poisson equations in materials with three-
dimensional periodicity as well as with reduced symmetry, such as surfaces, grain
vii
boundaries, and dislocations. This effectively removes the use of artificial boundary
conditions, such as super cells or slabs in the study of such systems (which are used in
many non-Green-function-based techniques).
3. A unified treatment of ordered and substitutionally disordered materials within the
same formal and computational method. This makes possible the direct comparison of
results obtained for various systems which can only be carried out in a highly
questionable manner if different techniques are used for different systems.
4. Large-scale simulations of defect microstructures and their impact on mechanical
properties. In many such applications, the parameters used, e.g., interatomic potentials,
have been extracted from the results of electronic structure calculations, effectively
providing at least a small bridge across part of the length-scale spectrum.
5. On the experimental side, new techniques based on synchrotron radiation,
photoemission, positron annihilation, and electron microscopy are used to provide a
deeper insight into materials properties than has been possible in the recent past
6. Well-known experimental procedures, such as molecular beam epitaxy and chemical
vapor deposition, as well as newer methods, such as ball milling and mechanical alloying,
have been developed to the point of being able to produce selected low-symmetry
structures, surfaces and interfaces, with novel and desirable characteristics.
7. Finally, developments in computational technology make possible the performance of
calculations that would not be carried out even as recently as five years ago.
Based on these observations, the topics of the ASI were divided into three main
categories: (1) Numerical Simulations and Phenomenology; (2) Electronic Structure
Theories; (3) Materials Properties and Characterization.
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 dialogue between groups of experimental
scientists and metallurgists on one hand and theoretical physicists on the other that will
hopefully continue long into the future.
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 National 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.
A. Gonis
P. E. A. Turchi
1. Kudmovsky
November 1995
viii
CONTENTS
NUMERICAL SIMULATIONS AND PHENOMENOLOGY
Invited papers
Monte Carlo Simulations of Surfaces and Interfaces in Materials .............................................. .3
K. Binder
Continuum Diffuse-Interface Model for Modeling Microstructural Stability ........................... .37
L. Q. Chen, D. N. Fan, Y. Z. Wang, and A. G. Khachaturyan
Atomistic Studies of the Structure of Grain Boundaries and Dislocations ................................ 53
V. Vitek
Dislocation Patterns: Experiment, Theory and Simulation ........................................................ 99
Ladislas P. Kubin
Computer Simulation of Fracture, Dislocations and Martensitic Transformations in Solids .. 137
Philip C. Clapp
Contributed papers
Continuous Phase Transitions at Surfaces of CuAu Alloy Models-A Monte Carlo Study of
Surface Induced Order and Disorder ....................................................................................... 165
W. Schweika, D. P. Landau, and K. Binder
Surface Ordering and Surface Segregation in Binary Alloys .................................................. 173
F. Schmid
Relaxed Monte Carlo Simulations on Au-Ni Alloy ................................................................ 179
R. retot and A. Finel
Continuous Monte Carlo Simulation of Surfaces and of Interfaces of Mismatched
Crystals .................................................................................................................................... 185
Jeff Baker and Per-Anker Lindgiird
Kinetics at Early Stages of Phase Separation and Ordering in AlIoys .................................... 191
S. V. Beiden, V. Yu Dobretsov, G. Martin, F. Soisson, and V. G. Vaks
The Gaussian Cluster Variation Method and its Application to the Thermodynamics of
Transition Metals .................................................................................................................... 197
A. Finel and R. Tetot
Kinetic Path for Disorder-Liz Transition Studied by the PPM .............................................. 205
Tetsuo Mohri, Yoichi Ichikawa, and Tomoo Suzuki
ix
Investigation ofH-H (D-D) and H (D)-N Interactions in Nb and Ta by Means of
Computer Simulation of Diffusion ........................................................................................ 211
M. S. Blanter and A. V. Vasiljev
A Molecular Dynamics Simulation of Vibrational Properties and Diffusion of
Copper Adatoms on a Copper (001) Surface .......................................................................... 217
N.1. Papanicolaou, G. C. Kallinteris, and G. A. Evangelakis
The Order-Disorder Transition at a L=17 Tilt Boundary in CU3Au ....................................... 223
H. M. Polato~lou
Monte Carlo Simulation of MBE Growth of GaAs Analysis of RHEED ............................. 229
P. 1. van Hall, H. KOkten, M. R. Leys, and M. Bosch
ELECTRONIC STRUCTURE THEORIES
Invited papers
Self-Consistent Green's Function Method for Random Surfaces and Interfaces .................. 237
1. KudmovskY. I. Turek, V. Drchal, and M. ~ob
Electronic Structure and Physical Properties ........................................................................ 265
In2rid Mertj2
Classical and First Principles Molecular Dynamics Simulations in Material Science:
Application to Structural and Dynamical Properties of Free and Supported Clusters ......... 295
Carlo Massobrio and Philippe Blandin
Contributed papers
New Tight-Binding Methodology for Calculating Total Energy of Solids ........................ .325
D. A. PapaconstantQPoulos and M. J. Mehl
Contributions to the Total Energy of Random Alloys ........................................................ .333
J. S, Faulkner, Yang Wang, and G. M. Stocks
Competing Mechanisms for Ordering Tendencies in BCC CuAuZn 2 and FCC AuFe
Alloys ................................................................................................................................... 339
D. D. Johnson, J. D. Althoff, J. B. Staunton, M. F. Ling, and F. J. Pinski
A Novel Full Potential Contracted Plane Wave (FCPW-) Method for Electronic Structure
Calculations on Complex Materials .................................................................................... .347
L. Fritsche, J. Koller, and 1. Noffke
Effective Ising Hamiltonian for Surfaces of Metallic Alloys .............................................. 355
Viiclav Drchal, Josef Kudmovsky, and Ilja Turek
The Influence of QuaSi-Particle Lifetimes and Electronic Topological Transitions on the
Deviations from Vegard's Rule in Ag-Pd Alloys ................................................................ 361
E. Bruno, B. Ginatempo, and E. S. Giuliano
Electronic Structure and Stability of AI-Ge Alloys Under Pressure .................................. 367
P. E. A. Turchi, Prabhakar P. Singh, and G. M. Stocks
Prediction of Unsuspected Ordering Tendencies in Pd-Pt and Rh-Pt Alloys .................... 375
Bam M. Klein. Z. W. Lu, and Alex Zunger
x
Energetic Effects in the Au-Ni System .............................................................................. 381
T. Deutsch and A. Pasture I
Electronic Topological Transitions and Phase Stability in Ag-Pd and Cu-Pt Alloys ....... .387
E. Bruno, B. Ginatempo, and E. S. Giuliano
Energetics of the Light Actinides in a Full Charge Density Scheme ................................ 393
L. Vitos, J. Kollar, and H. L. Skriver
Impurity Effects on Bonding Charge in Ni3Al... ............................................................. .401
Sheng N. Sun, Nicholas Kioussis, Say-Peng Lim, A. Gonis, and W. Gourdin
Electronic Structure of Stacking Faults in Pd l-xCUx, Pd l-xAgx and Ag l-xAux Alloys .... .407
J. M. MacLaren
Effects of Boron and Sulfur on the Ideal Yield Stress of Ni3AI - A First-Principles
Approach ......................................................................................................................... .413
Shen~ N. Sun, Nicholas Kioussis, Mikael Ciftan, and A. Gonis
Ab-Initio Calculation of the Lattice Relaxation in Dilute Alloys .................................. .419
N. Papanikolaou, N. Stefanou, R. Zeller, and P. H. Dederichs
Prediction of Lattice Vibrations in Metastable and Unstable Transition Metal
Systems .......................................................................................................................... .425
GRran Grimvall
Itinerant Magnetism of (001) Surfaces of Random Nickel-Copper and Iron-Vanadium
Alloys ............................................................................................................................. 431
I. Turek, J. Kudrnovsky, M. Sob, and V. Drchal
Calculation of Spontaneous Resistance Anisotropy of Disordered Ferromagnetic
Alloys ........................................................................................................................... .437
John Banhart
Ab-Initio Based Atomistic Potentials and Application to Metallic Surface and
Interface Structures ....................................................................................................... 443
Bernard R. Cooper, J. Mei, and S. P. Lim
On the Role of Non-Pair Potential Terms in Semiempirical Quantum-Mechanical
Simulations .................................................................................................................. .449
M....S..ill? and V. Vitek
A Comparative Ab Initio Study of Small Si and C Clusters ....................................... .455
Aristides D. Zdetsis
Brillouin Zone Concept and Crystal Symmetry of Intermetallic High Pressure
Phases ........................................................................................................................... 465
y. F. De~tyareva
MATERIALS PROPERTIES AND CHARACTERIZATION
Invited papers
TEM Characterization of Structural Defects .............................................................. .473
Gustaaf Van Tendeloo
xi