Metallic Alloys: Experimental and Theoretical Perspectives

460 Pages·1994·16.39 MB·English

by  Th. Kleemann

Metallic Alloys:
Experimental and Theoretical Perspectives
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 knowledge,
with a view to strengthening links between scientific communities.
The Series is published by an intemational board of publishers in conjunction with the
NATO Scientific Affairs Division
A Life Sciences Plenum Publishing Corporation
B Physics London and New York
C Mathematical Kluwer Academic Publishers
and Physical Sciences Dordrecht, Boston and London
D Behavioural and Social Sciences
E Applied Sciences
F Computer and Systems Sciences Springer-Verlag
G Ecological Sciences Berlin, Heidelberg, New York, London,
H Cell Biology Paris and Tokyo
I Global Environmental Change
NATO-PCO-DATA BASE
The electronic index to the NATO ASI Series provides full bibliographical references
(with keywords and/or abstracts) to more than 30000 contributions from intemational
scientists published in all sections of the NATO ASI Series.
Access to the NATO-PCO-DATA BASE is possible in two ways:
- via online FILE 128 (NATO-PCO-DATA BASE) hosted by ESRIN,
Via Galileo Galilei, 1-00044 Frascati, Italy.
- via CD-ROM "NATO-PCO-DATA BASE" with user-friendly retrieval software in
English, French and German (© WTV GmbH and DATAWARE Technologies Inc.
1989).
The CD-ROM can be ordered through any member of the Board of Publishers or
through NATO-PCO, Overijse, Belgium.
Series E: Applied Sciences -Vol. 256
Metallic Alloys:
Expertmental and Theoretical
Perspectives
edited by
J. S. Faulkner
and
R. G. Jordan
Alloy Research Center,
Department of Physics,
Florida Atlantic University,
Boca Raton,
Florida, U.S.A.
....
"
Springer-Science+Business Media, B.V.
Proceedings of the NATO Advanced Research Workshop on
Metallic Alloys: Experimental and Theoretical Perspectives
Dearfield Beach, Florida, U.S.A.
July 1~21, 1993
A C.I.P. CataJogue record for this book is available from the Ubrary of Congress
ISBN 978-94-010-4477-6 ISBN 978-94-011-1092-1 (eBook)
DOI 10.1007/978-94-011-1092-1
Printed on acid-free paper
AII Rights Reserved
O 1994 Springer Science+Business Media Dordrecht
Originally published by Kluwer Academic Publishers in 1994
Softcover reprint of the hardcover 1s t edition 1994
No part of the material protected by this copyright notice may be reproduced or
utilized in any form or by any means, electronic or mechanical, including photo
copying, recording or by any information storage and retrieval system, without written
permission from the copyright owner.
CONTENTS v
PREFACE ix
chapter 1
pbotoemission spectroscopy of alloys
"SPIN-RESOLVED PHOfOEMISSION FROM Fe-Ni-and !NYA R ALLOYS"
TH. KLEEMANN, R.JUNGBLur, 1. DRESSELHAUS, and E.KISKER
"AN IPES CONFIRMATION OF CPA PREDICTIONS FOR Ni-Fe ALLOYS" 9
P.T.ANDREWS, N.HERIT AGE, A.R.LAW, I.R.COLIlNS, and I.B.STAUNTON
"QUASI-ONE-DIMENSIONALBEHA VIOUR OBSERVED IN Ph AND Ti ATOMIC CHAINS ADSORBED ON Cu(lOO) 17
AND Ag(100) SURFACES"
C.BINNS, C.NORRIS, and M-G.BARTHES-LABROUSSE
"CONTRIBUTIONS TO THE CuPd CONTROVERSY; BAND FILllNG AND AN EMPIRICAL DETERMINATION OF 27
CHARGE TRANSFER"
RJ.COLE and P.WEIGHTMAN
"THE METALLIC BOND FOR MONOLAYER TRANSITION METAL LAYERS ON TRANsmON METAL 37
SURFACES"
M.STRONGIN, M.W.RUCKMAN, M.WEINERT, R.E.WATSON, and I.W.DA VENPORT
"UV AND X-RAY PHOTOEMISSION FROM METALS AND ALLOYS" 47
PJ.DURHAM andG. Y. GUO
"RELATIVISTIC EFFECTS IN PHOTOEMISSION FROM ALLOYS" 55
B.GINATEMPO, B.L.GYORFFY and GM.STOCKS
chapter 2
experimental studies of alloys
"FERMI SURFACE STUDIES WITH POSITRONS" 65
R.N.WEST
"EXPERIMENTAL MEASUREMENT OF LOCAL DISPLACEMENT AND CHEMICAL PAIR CORRELATIONS IN 73
CRYSTALLINE SOLID SOLUTIONS"
CJ.SP ARKS, G.E.lCE, L.B.SHAFFER, and 1.L.ROBERTSON
"SMALL-ANGLE SCATTERING FROM PHASE-SEPARATED METALLIC ALLOYS: FROM EXPERIMENT TO 83
PHASE DIAGRAMS"
M.A.FLORIANO, E.CAPONETTI, G. PIPITONE, and R. TRIOLO
"FORMATION AND STABILITY OF AsB PHASES IN Ni, Pd AND Pt-BASE ALLOYS" 93
ALAN 1. ARDELL
''THE STANDARD ENTHALPIES OF FORMATION OF SOME 3d TRANSmON METAL ALUMINIDES BY HIGH- 103
TEMPERATURE DIRECT SYNTHESIS CALORIMETRY"
S.V.MESCHEL and OJ.KLEPPA
"CORE LEVEL SPECfROSCOPY INVESTIGATION OF THE MOO.75R~.2S (100) SURFACE" 113
P.F.LYMAN and D.M. ZEHNER
"MELT-TEXTURED PROCESSING and ALLOYING IN YBCO" 121
THEODORA LEVENTOURI, E. LIAROKAPIS, M. CALAMIOfOU, V. PERDIKATSIS, F. D. MEDINA, B. D.
LANDRETH, O. PAPAGEORGIOU, andN. POULAKIS
"MELTING OF ELEMENTAL AND COMPOUND SEMICONDUCTORS: A SEMICONDUCTOR-METAL 129
TRANSmON?"
J. -Po GASPARD, C. BICHARA, A. PELLEGATTI, R. CEOIlN, and R. BELLISSENT
vi
chapter 3
tbeory of alloys and pbase transitions
"STA11STICAL THERMODYNAMICS OF AlLOYS" 139
1.M. SANCHEZ
''INCLUDING CHARGE CORRELAl1ONS IN THE CALCULA110N OF THE TOTAL ENERGY AND ELECI'RONIC 149
STRUCI'UREOF RANDOM AlLOYS"
D.DJOHNSON and FJ. PINSKI
'THE ORIGINS OF ORDERING IN Cu-Pt" 159
I.F.CLARK, FJ.PINSKI, P.A.STERN£. D.DJOHNSON,I.B. STAUNTON, and
B.GINATEMPO
''CALCUlA11NG PHASE BOUNDARIES IN METAlllC AlLOYS" 167
1. S. FAULKNER, YANG WANG, and G. M. STOCKS
''PHASE STABIllI'Y FROM ELECIRONIC STRUCI'UREOF ORDERED AND DISORDERED AlLOYS" 177
P.E.A.TURCHI, PRABHAKAR P.SINGH, M.SLUITER, and G.M.STOCKS'
'TRANSFERABLB11GHT-BINDINGPARAMETERS:ANAPPUCA110N1ONiAND Ni-AiAlLOYS" 187
MARCEL H.P. SLUITER, and PRABHAKAR P. SINGH
"GENERAI...IZEDPERTURBAl10NMETHOD EXPANSIONS OF THE TOTAL ENFRGY OF AN AlLOY" 197
A.GONIS, P.P.SINGH, and P.E.A.TURCIfi
''ON THE EQUIVALENCE OFCONCENrRA110N-DEPENDFNT AND-INDEPENDFNTINTERACTIONS" 205
D.deFONTAINE. A.FINEL, H.DREYSSE, M.ASTA, R. McCORMACK, and C.WOLVER1ON
"EFFECTIVE PAIRWISE INTERACTIONS IN Ni3 V" 215
A. FINEL, M.BARRACHIN, R.CAUDRON, and A.FRANCOIS
"SHORT RANGE ORDER IN Ag-Mg AllDYS" 225
YA N UU, R.GJORDAN, S.L.QW and G.M.STOCKS
'THE VARlA110N OF THE PERIOD OF THE LONG PERIOD SUPERIAT11CEIN CuAull ON AlLOYING AND WITH 233
PRESSURE"
XUMOU XU, R. G.JORDAN, and S. L. QW
''ORDERING IN Cu-Au AlLOYS: STAl1CS AND DYNAMICS" 241
BULBUL CHAKRABORTY
"FLATIENING OF GROOVED SUP.fACES" 251
w.sELKE
"MONTE CARLO SlMULA110NS OFBODYCENfERFD CUBIC AlLOYS" 261
F.SCHMID and K.BINDER
"PHENOMENOLOGICAL EXPRESSONS R>R THECOMPOSmON DEPENDENCE OF INTERATOMIC SPACINGS 271
AND R>RCECONSTANTS INBINARY AlLOYS"
CRAIG S.HARn.EY
chapter 4
tbeory of surfaces and interlaces
"EFFECI"S OF IMPURI'I1ES ON BONDING: APPUCA110N 10 THE Mo/MoSiz INTERFACE" 281
I.R.SMITH. T.HONG, ~d D.1.SROLOVITZ
''ELECIRONIC STRUCI'URE OF <l00> Ag-Au MUL11LAYERS" 291
BARRY M.KLEIN and C.Y.PONG
"ANEWKKR1YPEEQUA110NPORSURFACESANDINTERFACES:THEl1GHT-BINDINGKKR" 301
B.UJPALUSSY, L.SZUNYOGH,P.WElNBERGER, and1.KOLLAR
vii
"SURFACE SEGREGATION IN Cu-Ni AlLOYS: A FIRST-PRINCIPLES BASED MONTE CARLO SIMULATION" 313
A PASTUREL, V.DRCHAL. JKUDRNOVSKY, and P.WEINBERGER
chapter 5
theory or magnetism in alloys and layers
"AMULTIPLESCATIERlNGTHOORYOFMAGNETICCOUPUNGBEIWEENMEfAWCMULTlLAYERS" 321
E.BRUNO, B.L.GYORFFY, and J.B.STAUNI'ON
''lNI'ERLAYEREXCHANGECOUPUNGOFMAGNETICMONOLAYERSINCu'' 329
P.H.DEDERICHS, P.LANG,l.NORDSTROM, and RZELLER
"MAGNETIC X-RAY DICHROISM AND ANISOI'ROPY ENERGY OF Fe AND CoMULTlLAYERS" 339
G.Y.GUO, H.EBERT, WM .TEMMERMAN, and P J.DURHAM
"CONCENIRATIONW AY ES, ITINERANT ELECTRONS AND ONSAGER CAV IT'Y FIELDS" 349
1.B.STAUNTON, M.F.LlNG, D.D.JOHNSON, and FJ.PINSKI
"SURFACEANDINTFRFACEMAGNETISM: RECENTTHOORETICAL AND NUMERICAL RESULTS" 359
HUGUES DREYSSE
"STATISTICAL THERMODYNAMICS AND CRl11CAL BEHAV lOR OF MAGNETIC MULTILAYERS" 369
P.CENEDESE, and 1M. SANCHEZ
"MAGNETIC AlLOY FILMS: NEW DEVFlDPMENTS IN STRUCI'URE-PROPERTY RELATIONS" 379
R.F.C.FARROW, D.WELLER, G.R.HARP, R.F.MARKS, T .A.RABEDEAU, M.TONEY, and A CEBOLLADA
''MAGNETIC STRUCTURE IN TRANSmON-MEfALCOMPOUNDS" 389
V.LMORUZZI and P.MMARCUS
"WHY ARE THE EFFECTS OF PRESSURE AND COMPOSITION CHANGE OFTEN SIMILAR IN 397
ANTIFERROMAGNETIC CHROMIUM AlLOYS?"
ERIC FAWCE'IT
chapter 6
theory or electronic states
"AlLOy CALCULATIONS ONMASSlVELY PARAI1EL COMPUTERS" 403
G. M. STOCKS, D. M. C. NICHOLSON, YA NG WANG, W. A SHELTON, W. M. TEMMERMAN, Z. SZOTEK, and
B. GINATEMPO
"MUL'IlPLE-SCATI'ERINGGREEN-FUNcnONCALCULATIONSRJRIDEALANDPERTURBEDCRYSTALS" 413
R.ZELLER
"AB INITIO CALCULATIONS OF RESIDUAL RESIsnvmEs FOR FERROMAGNETIC DILUTE ALLOYS. AN 423
APPUCATIONTOGIANf MAGNETORESISTANCE"
IMERTIG, RZELLER, and P.H.DEDERICHS
"REAL-SPACE CALCULATIONS OF NONSPHERICALLY AVERAGED CHARGE DENSITIES FOR 433
SUBSTITUI10NALLY DISORDERED AlLOYS"
PRABHAKAR P'sINGH and AGONIS
"A FULL POTENTIAL KORRINGA-KOHN-ROSTOKER GREEN'S FUNCTION (tKKR-Gf) METHOD: A TOTAL 441
ENERGY CALCULATION OF NIOBIUM"
G.H.SCHADLER
'TOWARDS CALCULATIONS GFTIIE 'lUl'AL ENERGY OF LARGE SYSTEMS" 451
DA PAPACONSTANTOPOULOS, MJMEHL, MM. SIGALAS, and MAKEEGAN
liST OF PARTICIPANTS 461
PREFACE
The development of new materials is recognized as one of the major elements in the
overall technological evolution that must go on in order to sustain and even improve the
quality of life for citizens of all nations. There are many components to this development,
but one is to achieve a better understanding of the properties of materials using the most
sophisticated scientific tools that are available. As condensed matter physicists and
materials scientists work toward this goal, they find that it is useful to divide their efforts
and focus on specific areas, because certain analytical and theoretical techniques will be
more useful for the study of one class of materials than another. One such area is the study
of metals and metallic alloys, which are used in the manufacture of products as diverse as
automobiles and space stations. Progress in this area has been very rapid in recent years,
and the new developments come from many different countries. For these reasons the
Advanced Research Workshop Programme in the NATO Scientific Affairs Division has
seen fit to sponsor several meetings to bring together the researchers and students working
in this field from the NATO countries and elsewhere.
There have been a series of NATO-ASI's that have dealt with the results of research
on the electronic structure of materials and the properties of metals, alloys, and interfaces.
They are: "Electrons in finite and infinite structures" P. Phariseau and L. Scheire, 1977;
"Electrons in disordered metals and at metallic surfaces" P. Phariseau, B. L. Gyorffy, and
L. Scheire, 1979; "Electronic structure of complex systems" P. Phariseau and W. M.
Temmerman, 1984; "Alloy phase stability" G. M. Stocks and A. Gonis, 1987; "Structure
and properties of surfaces and interfaces" A. Gonis and G. M. Stocks, 1991; "Statics and
dynamics of alloy phase transformations" P. E. A. Turchi and A. Gonis, 1992.
The present book contains the papers presented at the NATO Advanced Research
Workshop on METALLIC ALLOYS: EXPERIMENTAL AND THEORETICAL
PERSPECTIVES held in Deerfield Beach, Florida, USA, on July 16-21, 1993. Attention
was focused on experimental studies of electronic states, atomic arrangements, structures,
and other aspects of alloys using photoemission, ACAR, x-rays, and other techniques.
Theoretical interpretations of these experiments and other properties of metals and alloys
were also discussed. All of the talks were of high caliber and quite interesting. A subjective
choice of topics that will give the flavor of the meeting follows:
On the experimental side, it is still the case that the technique that provides the most
detailed information about the electronic structure of alloys is photoelectron spectroscopy.
Reports of the excellent spin-resolved photoemission studies that are going on in Germany
were given, including an investigation of the classic problem of the invar alloys. Auger
studies were reported that cast some light on the interpretation of the photoemission data
from copper-palladium alloys, and this problem was also considered from the theoretical
point of view. Photoemission data taken on a number of films were used to explain the
differences in the strength of the bonds that they make with transition metal substrates.
An exciting new way to study the short-range order in alloys is to measure diffuse
scattering of x-rays that are generated in a synchrotron. By selecting the proper wave
length, the scattering factor for one component in a binary alloy can be made dominant, or
the factors can be made equivalent. The short-range order parameters can be calculated
from such data with unparalleled accuracy.
Some of the older experimental techniques for studying alloys still yield useful
information, as indicated by the recent thermochemical measurements and electron
microscopy studies that were reported.
Theory is having an increasing impact on this field as it becomes possible to make
quantitative predictions about such fundamental characteristics as alloy phase diagrams.
ix
x
One of the major reasons for this development is the availability of faster computers, such
as the new applications with massively parallel supercomputers that were reported. Exciting
progress was described on the use of fIrst-principles methods to calculate the electronic
states in alloys, and from this information to predict short-range order, long-range order,
and phase boundaries with no input other than the atomic numbers of the constituents of the
alloy. Approximate theories, such as tight-binding and inverse Monte Carlo were shown to
give useful insights. There was a lively debate concerning the mathematical rigor of theo
ries based on pair, triplet, ... , potentials.
The newest fIeld to emerge at the meeting is the long-range coupling of magnetic
layers through non-magnetic metallic and alloy layers. The theory of this effect was dis
cussed by several speakers.
A workshop like this could not be a success without the help of many people and
institutions. The editors are indebted to the Advanced Research Workshop Programme of
the NATO ScientifIc Affairs Division directed by Dr. Luigi Sertorio for the basic funding of
the meeting. We received considerable encouragement, and some fInancial help, from
Florida Atlantic University through the Provost, Dr. Leonard Berry. The President of
Florida Atlantic University, Dr. Antho!!y Catanese, took a personal interest in the meeting
and gave a speech of welcome at the banquet. The Dean of the College of Engineering, Dr.
Craig Hartley, attended the meeting and gave a scientifIc presentation, and the Dean of the
College of Science, Dr. Charles Carraher, was an enthusiastic supporter. Dr. Bob Stetson,
Chairman of the Physics Department, was very helpful, and the secretary of the depart
ment, Mrs. Colleen Glazer, volunteered her services freely. Dr. Jack Crow attended the
conference and gave an after-dinner talk at the banquet about the new National High
Magnetic Field Laboratory in Tallahassee, Florida, where he serves as Director.
The primary credit for the success of the workshop is due to the fIfty-six prominent
experts who accepted the directors invitation to participate at the conference. They carried
out the duty assigned by NATO to assess the state-of-the-art in their fIeld and formulate
recommendations for future research with great wisdom and enthusiasm. The directors
profIted from the help of Dr. P. H. Dederichs of Germany and Dr. P. T. Andrews of the
United Kingdom, who served on the organizing committee.
Most of the arrangements for the participants at the conference were made by Miss
Nassrin Moghadam, and everyone commented on the intelligence, diligence, and charm
that she displayed in carrying out her duties. Many physics students were helpful in
providing transportation for the participants from and to the airport. The participants were
also pleased with their treatment by the staff at the conference hotel, the DeefIeld Beach
Resort.
J. S. Faulkner, Director
R. G. Jordan, Co-director
NATO Advanced Research Workshop on
"METALLIC ALLOYS: EXPERIMENTAL
AND THEORETICAL PERSPECTIVES"
SPIN-RESOLVED PHOTO EMISSION FROM Fe-Ni-AND INVA R ALLOYS
TH. KLEEMANN, R. JUNGBLUf*, 1. DRESSELHAUS and E. KISKER
Institut fUr Angewandte Physik. Heinrich-Heine-Universitat DUsseldorf
40225 Dusseldorf, Federal Republic ofGennany
·Present Address: Magnetism Department, Philips Research,
5656 AA Eindhoven, The Netherlands
1. Abstract
We have studied the electronic structure of FexNi •. x-and Invar alloy films grown on W(OOl),
Quartz and Cu(OO 1) substrates by spin-and angle-resolved photoemission as a function of com
position and temperature. We find in all of the samples dominating minority-spin emission at ~.
For Fe~il.x films with x=0.84 and 0.5 we observe pinning of the minority-spin EDC at the Fermi
level. Its high-energy cut-off can be described by the Fermi function. In the majority-spin EDC,
we observe a Stoner gap at ~ which vanishes when approaching Tc '
2. Introduction
To understand the Invar effect, the low-temperature electronic structure and its change with
temperature are the important questions. Both questions have been the subject of controversies.
An important issue is whether the Invar is a strong or a weak ferromagnet. Most one-electron
theories agree that at the Invar composition the material is at the border between strong and weak
ferromagnetism[1] though a considerably large Stoner gap is predicted by D.O. Jolmson et a1.[2].
The question of weak versus strong ferromagnetism has been experimentally first investigated by
spin-resolved photoemission measurements by Landolt et al.[3]. It was concluded that Fe-Ni Invar
is a weak ferromagnet. By spin-and angle-resolved photoemission from Fe65Ni3s(001), we have
previously found no evidence for weak ferromagnetism[4] though these data test the band struc
r-x.
ture specifically along
Our spin-resolved photoemission data from Fe3Pt(OOI)[5] taken at room temperature had been
interpreted within the band structure calculations by Hasegawa[6) and Podgomy[7]. However, the
large number of states made it difficult to fully resolve electronic states at larger binding energies
and to relate the peaks to specific energy bands. But our data have shown that in both, the Fe-Ni
and the Fe-Pt Invar, a majority-spin band exists very close to Ep. We have suggested that this
band is reminiscent to a band present also in 'Y-Fe in its high-spin state.
The changes occurring in the electronic structure at finite temperature are matter of strong in
terest since Weiss[8] proposed his two-y-state model to explain the Invar anomaly. In modem
theories, two extreme pictures for the microscopic reason of the Invar effect are conflicting:
Hasegawa[9) and Kakehashi[IO] propose a local-moment picture. A band picture involving the
magnetovolume instability of the 'Y-phase is considered by modem band theories[I]. Our
temperature-dependent angle-resolved photoemission data on Fe3Pt(OOI)[ll] had been interpreted
J. S. Faulkner and R. G. Jordan (eds.), Metallic Alloys: Experimental and Theoretical Perspectives, 1-7.
© 1994 Kluwer Academic Publishers.