Ordered Intermetallics — Physical Metallurgy and Mechanical Behaviour PDF
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Ordered Intermetallics- Physical Metallurgy and Mechanical Behaviour 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 international 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 international scientists published in all sections of the NArO 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. 213 Ordered Intermetallics - Physical Metallurgy and Mechanical Behaviour edited by C.T.Liu Metals and Ceramics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, U.S.A. R. W. Cahn Department of Materials Science and Metallurgy, University of Cambridge, Cambridge, U.K. and G. Sauthoff Max-Planck-Institut fOr Eisenforschung GmbH, Dusseldort, Germany Springer-Science+Business Media, B.V. Proceedings of the NATD Advanced Research Workshop on Drdered Intermetallics - Physical Metallurgy and Mechanical Behaviour Irsee, Germany 23-28 June 1991 Library of Congress cataloglng-in-Publication Data Oroe~ed 1n tE~mEt<; 111 CS--P~)I< 1c a i meta 11 U"gy and mechan 1c a 1 behav 1o ur proceedl~gs rf the NATD advanced research Nor~shop. Irsee. Gerroany. 23-28 June 1991 / edlted by C.T. L:u and R.W. Cahn and G. Sauthoff. c. cm. -- (NATD ASI serles. Ser:es E. Applled SClences ; val. 213) ISBN 978-94-010-5119-4 ISBN 978-94-011-2534-5 (eBook) DOI 10.1007/978-94-011-2534-5 1. Intermetal 1 lC compounds--~echanlcal propertles--Congresses. 2. Physlcai metallurgy--Congresses. 1. LUI. C. T. (chaln Tsuan1. 1937- II. Cahn, R. W. (Robert W.). 1924- III. Sauthoff. G. IV. Ser,es NATD ASI serIe •. Serles E. Applled SClences . no. 213. TA483.87::' 1992 669' .94--oc20 92-10360 ISBN 978-94-010-5119-4 AII Rights Reserved © 1992 Springer Science+Business Media Dardrecht Originally published by Kluwer Academic Publishers in 1992 priate pages within 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 ar by any information storage and retrieval system, without written permission from the copyright owner. CONTENTS PREFACE ix SECTION 1. Electronic Structure and Phase Stability Phase Stability, and Cohesive, Electronic and Mechanical Properties of Intermetallic Compounds............................................................................................. 1 A. J. Freeman, J.-H. Xu, T. Hong, and W. Lin First Principles Theory of Alloy Phase Stability: Ordering and Pre-Martensitic Phenomena in fi-Phase NiAl....................................................................................... 15 G. M. Stocks, W. A. Shelton, D. M. Nicholson, F. J. Pinski, B. Ginatempo, A. B. L. Gyorffy, D. D. Johnson, J. B. Staunton, Barbier~ P.E.A. and M. Sluiter Turch~ Why Frrst-Principles Calculations for Alloy Phase Equilibria?................................. 37 D. deFontaine Structure Maps for Ordered Intermetallics......................................................... 47 D. G. Petti/or Ouster Expansion offcc Pd-V Intermetallics...................................................... 61 D. de Fontaine, C. Wolverton, G. Ceder, and H. Dreysse Solubility and Phase Stability in Ordered Intermetallics...................................... .... 73 J. M. Sanchez, J. D. Becker, and J. K. Tien Computer Calculation of Intermetallic Phase Diagrams................................... ... .. .. 89 G.lnden Atomic Ordering in Ternary and Quaternary Compound Semiconductors..................... 93 S. Mahajan and B. A. Philips Critical Phenomena at Surfaces and Interfaces ... , .................... , .................. '" ..... 107 R. Lipowsky Grown-In and Shear-Produced APB Faults in Ordered Intermetallics................... ..... 123 D.G.Morris SECTION 2. Deformation and Dislocation Structures Deformation and Fracture of Intermetallic Compounds Having the L12 Crystal Structure ... 143 D.P. Pope Fundamentals of Mechanical Behavior in Intermetallic Compounds -A Synthesis of Atomistic and Continuum Modeling............................................................... 155 C. L. Fu andM. H. Yoo Properties of Surface Defects in Intermetallics................................................... 165 P. Veyssiere vi Observations of Dislocation Mechanisms Governing Yield Strength in L12 Alloys. ....... . 177 Y. Q. Sun and P. M. Hazzledine Locking and Unlocking of Screws and Superkinks, and the Yield Stress Anomaly in L12 Alloys ................................................................................................... 197 P. B. Hirsch Deformation Behavior of TW Compounds with the TiA1/fi3Al Lamellar Microstructure... 217 M. Yamaguchi and H.lnui Solute-Dislocation Interactions and Solid-Solution Strengthening Mechanisms in Ordered Alloys ................................................................................................... 237 D. M. Dimiduk, S. Roo, T. A. Parthasarathy, and C. Woodward Cyclic Deformation of Intennetallic Alloys ......................................................... 257 N. S. Stoloff Temperature and Composition Dependent Deformation in 'Y-Titanium Aluminides ............ 279 S. H. Whang SECTION 3. Ductility and Fracture Fracture Mechanisms in Intermetallics........................................ . ..... . ..... ...... . . 299 H. Vehoff Moisture-Induced Environmental Embrittlement of Ordered Intermetallic Alloys at Ambient Temperatures .......................................................................................... 321 C. T. Liu Atomic Structure and Chemical Composition of Grain Boundaries in L12lntermetallic Compounds: Relation to Intergranular Brittleness...................................... ........ .. 335 M. Yan, V. Vitek, and G. J. Ackland The Local Compositional Order and Dislocation Structure of Grain Boundaries in Ni3Al... 355 H. Kung, D. R. Rasmussen, and S. L. Sass The Brittle to Ductile Transition and the Transmission of Slip Across Grain Boundaries in L12lntermetallic Compounds ........................................................................ 371 E. M. Schulson and I. Baker Alloying Effects and Grain-Boundary Fracture in L12 Ordered Intermetallics............... 391 T. Takasugi and O.lzumi Fracture and Ductilization of "t Titanium Aluminides..... .................. ..... .... ... ....... 413 P. A. Beaven, F. Appel, B. Dogan, and R. Wagner SECTION 4. Kinetic Processes and Creep Behavior Some Aspects of Diffusion in Intermetallic Compounds............................... ........ 433 H. Bakker, DM.R. Lo Cascio, and L. M. Di vii Diffusion Mechanisms in the B2 Type Intermetallic Compounds....................... ... .... 449 M.Koiwa Interdiffusion in Multicomponent Systems.............................................. ... ..... 485 M. A. DayanandLz Diffusion in Exotic Intermetallics.......................................................... ........ 485 G. Frohberg and H. Wever Use of Atomistic Techniques to Study Diffusion in Intermetallics........................... 497 G. Vogl, C. H. Karner, O. Rand~ B. Sepio~ and D. Tuppinger Kinetics of Ordering and Disordering of Alloys.......... .......... ............................ 511 R. W. Cahn Creep Behaviour and Creep Mechanisms in Ordered Intermetallics......................... .. 525 G. Sauthoff Creep Deformation ofB2 Aluminides............................................................ 541 M. Y.Nathal Creep in L12-Intermetallics........................................................................ 565 J. H. Schneibel and P. M. Hazzledine SECTION S. Research Programs and Highlights Basic Research on Intermetallic Compounds......................................... ... ... .... 583 J. B. Darby, Jr. Utilization of Computational Materials Design to Improve High Temperature Intermetallics.................................................................... ........ ....... .... 591 A. H. Rosenstein Intermetallics Research and Development in Taiwan, R.O.C.......................... ... .... . 597 S. E. Hsu, T. S. Lee, C. C. Yang, C. Y. Wang, C. H. Tong, and S. K. Wu Intermetallic Research in the UK.................................................................. 617 M. H. Loretto The Ordered Intermetallic Research in P.R. China............................................. 623 Dongliang Lin (T. L. Lin) Potential and Prospects of Some Intermetallic Compounds for Structural Applications... 645 S. Naka, M. Thomas, and T. Khan Research and Development of Titanium Aluminides in Germany................... ........... 663 A. Bartels andH. Mecldng Overview of NiAl Alloys for High Temperature Structural Applications.................... . 679 R. Darolia, D. F. Lahrman, R. D. Field, J. R. Dobbs, K M. Chang, E. H. Goldman, and D. G. Konitzer viii SECTION 6. A Brief Summary of the NATO Advanced Research Workshop on Ordered Intermetallics .................................................... 699 C. T. Liu, G. Sauthoff, and R. W. Cahn PREFACE Ordered intermetallics constitute an unique class of metallic materials which have the potential to be developed as new-generation materials for structural use at high temperatures in hostile environments. At present, there is a worldwide interest in intermetallics, and extensive efforts have been devoted to intermetallic research and development in the U.S., Japan, European countries, and other nations. As a result, significant advances have been made in all areas of intermetallic research. The objective of this NATO Advanced Workshop on ordered intermetallics is (1) to review the recent progress and (2) to assess the future direction of intermetallic research in the areas of electronic structure and phase stability, deformation and fracture, and high-temperature properties. Emphasis has been placed on bringing experts from different fields into close contact with members of the mainline intermetallic community, with the expectation of mutual benefit and increased collaboration in the future. The NATO Advanced Workshop on Ordered Intermetallics - Physical Metallurgy and Mechanical Behavior was held at Irsee, Germany, on June 23-28, 1991. The five day workshop consisted of six sessions: (1) Electronic Structure and Phase Stability, (2) Deformation and Dislocation Structures, (3) Ductility and Fracture, (4) Kinetic Processes and Creep Behavior, (5) Research Programs and Highlights, and (6) Assessment of Current Research and Recommendation for Future Work. The first four sessions reviewed the recent advances in the three focused areas. The fifth session provided highlights of the intermetallic research under major programs and in different institutes and countries. A total of 35 featured papers and 9 highlight talks were presented in the workshop, with 59 participants from 11 countries. The last session provided a forum to discussion research areas for future studies. This volume is a record of the proceedings of this NATO Advanced Workshop. A total of 43 invited papers were included, and all of the papers were reviewed by peers. We are grateful to Prof. D. deFontaine who voluntarily wrote the article "Why First Principles Calculations for Alloys, which is a brief overview of first-principles n calculations with emphasis on prediction of phase equilibrium. Merits and drawbacks of various calculation methods are briefly discussed in this paper. Unfortunately, because of the malfunction of the record system used in the workshop, the discussions in the last session could not be recorded and presented in this proceedings. Instead, a very brief summary of the workshop, including a general consensus of the discussions, is given at the end of this proceedings. This NATO Workshop was co-sponsored by the U.S. Department of Energy, the Commission of European Communities, and the U.S. Naval Research European Office. We are grateful for their financial support. We are pleased to acknowledge the graduate students Mr. B. Zeumer, D. Letzig, and R. Yang for their excellent on-site arrangement of the workshop, and Ms. Connie Dowker and Shirin Badlani for their diligent secretarial services. Thanks are also due to Oak Ridge National Laboratory and Max-Planck Institut fUr Eisenforschung for their general support of this workshop. C. T. Liu R. W. Cahn G. Sauthoff ix PHASE STABILITY, AND COHESIVE, ELECTRONIC AND MECHANI CAL PROPERTIES OF INTERMETALLIC COMPOUNDS A. J. FREEMAN, J.-H. XU, T. HONG, W. LIN Department of Physics and Astronomy Northwestern University Evanston, IL 60208-3112 ABSTRACT. Current sophisticated electronic structure simulations are at the forefront of understanding and predicting a variety of materials properties of intermetallic compounds. Several examples are given here that illustrate how first principles total energy local den sity methods have addressed the problems of (i) phase stability and the effect of ternary additions, (ii) anti-phase boundaries (APB's) in B2 NiAl, FeAl and RuAl aluminides and other faults in determining their structural and bonding character. A key objective has been to attempt to understand, at the electronic level, fundamental quantities that may be related to the crucial ductility issue in high temperature intermetallics. Differences between observed ductility properties of related systems may relate to their differing electronic and bonding properties, particularly the nature of p-d hybridization and the directional charge distributions of the states near the Fermi energy. 1. Introduction As will be apparent from the proceedings of this workshop, the last five years have wit nessed a rapid growth in the study and understanding of intermetallic compounds. Much of this progress may be seen to be the direct result of the introduction of computational theory, notably electronic structure theory, to tackle the urgent problems of the experi mentalists and the incessant call of industry for new and better materials for aerospace applications. This reflects the present state of the field and the reaching of a threshold: advanced theoretical-computational techniques combined with the power of supercomput ers provide an understanding of matter at the atomic-scale with an unprecedented level of detail and accuracy. This capability has given birth to a new branch of scientific endeavor: computational materials science. In contrast to an analytic-theoretical approach, which isolates and idealizes real systems to unravel fundamental relations and laws, the compu tational approach is synthetic: its goal is to simulate more and more details of the system studied including as much of the environment as possible. Designing new materials with specific mechanical, thermal chemical and electronic proper ties hinges on one basic assumption: the properties of the macroscopic ensemble are related to and can be derived from the properties of individual molecules and atomic building blocks (such as crystallographic unit cells in solids). But which atomic-scale physical quantities C. T. Liu et al. (eds.). Ordered Intermetallics - Physical Metallurgy and Mechanical Behaviour. 1-14. © 1992 Kluwer Academic Publishers.
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