NRL STRATEGIC SERIES

Computational and Theoretical Techniques for Materials Science

Panel on Computational and Theoretical Techniques for Materials Science

Naval Studies Board

Commission on Physical Sciences, Mathematics, and Applications

National Research Council

NATIONAL ACADEMY PRESS
Washington, D.C.
1995



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Computational and Theoretical Techniques for Materials Science NRL STRATEGIC SERIES Computational and Theoretical Techniques for Materials Science Panel on Computational and Theoretical Techniques for Materials Science Naval Studies Board Commission on Physical Sciences, Mathematics, and Applications National Research Council NATIONAL ACADEMY PRESS Washington, D.C. 1995

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Computational and Theoretical Techniques for Materials Science NOTICE: The project that is the subject of this report was approved by the Governing Board of the National Research Council, whose members are drawn from the councils of the National Academy of Sciences, the National Academy of Engineering, and the Institute of Medicine. The members of the panel responsible for this report were chosen for their special competences and with regard for appropriate balance. This report has been reviewed by a group other than the authors according to procedures approved by a Report Review Committee consisting of members of the National Academy of Sciences, the National Academy of Engineering, and the Institute of Medicine. The National Academy of Sciences is a private, nonprofit, self-perpetuating society of distinguished scholars engaged in scientific and engineering research, dedicated to the furtherance of science and technology and to their use for the general welfare. Upon the authority of the charter granted to it by the Congress in 1863, the Academy has a mandate that requires it to advise the federal government on scientific and technical matters. Dr. Bruce Alberts is president of the National Academy of Sciences. The National Academy of Engineering was established in 1964, under the charter of the National Academy of Sciences, as a parallel organization of outstanding engineers. It is autonomous in its administration and in the selection of its members, sharing with the National Academy of Sciences the responsibility for advising the federal government. The National Academy of Engineering also sponsors engineering programs aimed at meeting national needs, encourages education and research, and recognizes the superior achievements of engineers. Dr. Harold Liebowitz is president of the National Academy of Engineering. The Institute of Medicine was established in 1970 by the National Academy of Sciences to secure the services of eminent members of appropriate professions in the examination of policy matters pertaining to the health of the public. The Institute acts under the responsibility given to the National Academy of Sciences by its congressional charter to be an adviser to the federal government and, upon its own initiative, to identify issues of medical care, research, and education. Dr. Kenneth I. Shine is president of the Institute of Medicine. The National Research Council was organized by the National Academy of Sciences in 1916 to associate the broad community of science and technology with the Academy's purposes of furthering knowledge and advising the federal government. Functioning in accordance with general policies determined by the Academy, the Council has become the principal operating agency of both the National Academy of Sciences and the National Academy of Engineering in providing services to the government, the public, and the scientific and engineering communities. The Council is administered jointly by both Academies and the Institute of Medicine. Dr. Bruce Alberts and Dr. Harold Liebowitz are chairman and vice chairman, respectively, of the National Research Council. This work was performed under Department of Navy Contract N00014-93-C-0089 issued by the Office of Naval Research under contract authority NR 201-124. However, the content does not necessarily reflect the position or the policy of the Department of the Navy or the government, and no official endorsement should be inferred. The United States Government has at least a royalty-free, nonexclusive, and irrevocable license throughout the world for government purposes to publish, translate, reproduce, deliver, perform, and dispose of all or any of this work, and to authorize others so to do. Copyright 1995 by the National Academy of Sciences . All rights reserved. Copies available from: Naval Studies Board National Research Council 2101 Constitution Avenue, N.W. Washington, D.C. 20418 Printed in the United States of America

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Computational and Theoretical Techniques for Materials Science PANEL ON COMPUTATIONAL AND THEORETICAL TECHNIQUES FOR MATERIALS SCIENCE David P. Landau, University of Georgia, Chair Farid F. Abraham, IBM Almaden Research Center George G. Batrouni, Thinking Machines Corporation Jean M. Carlson, University of California at Santa Barbara James R. Chelikowsky, University of Minnesota Dale D. Koelling, Argonne National Laboratory Steven G. Louie, University of California at Berkeley Christian Mailhiot, Lawrence Livermore National Laboratory Alfred C. Switendick, Idaho National Engineering Laboratory Peter R. Taylor, San Diego Supercomputer Center Arthur R. Williams, IBM T.J. Watson Research Center Invited Participant Brad Lee Holian, Los Alamos National Laboratory Navy Liaison Representative Bhaktar Rath, Naval Research Laboratory Consultant Sidney G. Reed, Jr.

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Computational and Theoretical Techniques for Materials Science NAVAL STUDIES BOARD David R. Heebner, Science Applications International Corporation (retired), Chair George M. Whitesides, Harvard University, Vice Chair Albert J. Baciocco, Jr., The Baciocco Group, Inc. Alan Berman, Center for Naval Analyses Norman E. Betaque, Logistics Management Institute Norval L. Broome, Mitre Corporation Gerald A. Cann, Rockville, Maryland Seymour J. Deitchman, Chevy Chase, Maryland, Special Advisor Anthony J. DeMaria, DeMaria ElectroOptics Systems, Inc. John F. Egan, Lockheed Martin Corporation Ralph R. Goodman, Applied Research Laboratory, Pennsylvania State University Sherra E. Kerns, Vanderbilt University David W. McCall, Far Hills, New Jersey Robert J. Murray, Center for Naval Analyses Robert B. Oakley, National Defense University Alan Powell, University of Houston Mara G. Prentiss, Jefferson Laboratory, Harvard University Herbert Rabin, University of Maryland Julie JCH Ryan, Booz, Allen and Hamilton Keith A. Smith, Vienna, Virginia Robert C. Spindel, Applied Physics Laboratory, University of Washington David L. Stanford, Science Applications International Corporation H. Gregory Tornatore, Applied Physics Laboratory, Johns Hopkins University Richard H. Truly, Georgia Tech Research University, Georgia Institute of Technology J. Pace VanDevender, Sandia National Laboratories Vincent Vitto, Lincoln Laboratory, Massachusetts Institute of Technology Bruce Wald, Arlington Education Consultants Navy Liaison Representatives Paul G. Blatch, Office of the Chief of Naval Operations Ronald N. Kostoff, Office of Naval Research Staff Lee M. Hunt, Director (through September 29, 1995) Ronald D. Taylor, Director (as of October 2, 1995) Associate Director (July 1, 1994 through September 29, 1995) Susan G. Campbell, Administrative Assistant Mary (Dixie) Gordon, Information Officer Angela C. Logan, Project Assistant

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Computational and Theoretical Techniques for Materials Science COMMISSION ON PHYSICAL SCIENCES, MATHEMATICS, AND APPLICATIONS Robert J. Hermann, United Technologies Corporation, Chair Stephen L. Adler, Institute for Advanced Study Peter M. Banks, Environmental Research Institute of Michigan Sylvia T. Ceyer, Massachusetts Institute of Technology L. Louis Hegedus, W.R. Grace and Co. John E. Hopcroft, Cornell University Rhonda J. Hughes, Bryn Mawr College Shirley A. Jackson, U.S. Nuclear Regulatory Commission Kenneth I. Kellermann, National Radio Astronomy Observatory Ken Kennedy, Rice University Hans Mark, University of Texas at Austin Thomas A. Prince, California Institute of Technology Jerome Sacks, National Institute of Statistical Sciences L.E. Scriven, University of Minnesota Leon T. Silver, California Institute of Technology Charles P. Slichter, University of Illinois at Urbana-Champaign Alvin W. Trivelpiece, Oak Ridge National Laboratory Shmuel Winograd, IBM T.J. Watson Research Center Charles A. Zraket, Mitre Corporation (retired) Norman Metzger, Executive Director

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Computational and Theoretical Techniques for Materials Science Preface To assist with its long-term strategic planning, the Naval Research Laboratory (NRL) requested that the Naval Studies Board of the National Research Council (NRC) form a panel on computational and theoretical techniques for materials science. NRL's request for independent advice acknowledged that advanced and emerging materials are continually introducing opportunities for improved performance in a number of products and systems. The enhanced capabilities of computers, combined with advances in theory, are providing highly valuable capabilities for predicting material properties in conjunction with experimental efforts and performance. The capabilities will increase significantly with future computer power as well as expected advances in theory. The ability to model and simulate complex properties and performance —even processes such as corrosion, which involves a number of material transformations (e.g., surface chemistry, phase changes, crack propagation, and properties)—is open to such opportunities. The phrase “materials by design,” with an increasingly theoretical component to the design process, is becoming a reality. Properties that are predicted to be in good agreement with experimental measurements are many, including mechanical and transport properties, thermal relationships, and spectral patterns. More challenging is the prediction of nonequilibrium and transformation properties in various materials as well as properties of disordered and frustrated materials. Property prediction based on process history is a challenge requiring new approaches, specifically as it relates to surface and interfacial reactions. Similarly, performance predictions based on knowledge of the properties of materials is a growing and necessary area if optimal use is to be made of advanced materials. Given this background and these considerations, the panel was directed to address the following questions: Of the various material properties and processes under examination by theoretical and computational techniques used throughout the research community today, what opportunities appear to promise some of the more significant advances over the next decade? What is likely to be the impact of massively parallel computers in the prediction of material properties, processing models, and performance predictions? What computational codes and algorithms are likely to be most affected, and which will present difficulties in adapting to the massively parallel methods of computation? Which are likely to have the greatest impact when ultimately parallelized? How should ab initio calculations be coupled with modeling and performance simulations? Early discussions of the panel's task with NRL's director led, in the panel's considerations, to an emphasis on identifying opportunities likely to emerge as a result of anticipated large increases in computational power, rather than advances in scalable parallel processing. Clearly, a number of important properties depend on the structure of atoms and molecules in a crystalline lattice. What is envisioned for the prediction of crystalline structures of materials? What is envisioned over the next decade relative to the prediction of transformation properties between materials (chemical changes, crystalline phase changes, material failure mechanisms, and transformations in noncrystalline materials)? Given NRL's resources and the likely Navy requirements, what are the implications of promising growth in this area? During the course of its study, the panel met five times (December 20-21, 1993, at NRL; February 78 and April 21-22, 1994, in Washington, D.C.; July 7-8, 1994, at the Beckman Center, Irvine, California; and September 30-October 1, 1994, in Washington, D.C.). To acquaint themselves with ongoing activities and resources at NRL, panel members engaged in a comprehensive dialogue with NRL researchers in this area. For example, the meeting held at NRL provided an opportunity for research staff members to describe recent activities and future scientific plans. NRL scientists met with the panel again during the second meeting, and to facilitate further communication a special e-mail LISTSERV was set up to provide an additional avenue of discussion.

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Computational and Theoretical Techniques for Materials Science This document represents a focused view by the panel of some of the most interesting challenges in materials research for the coming decade and does not attempt to make an exhaustive summary of all aspects of materials science. The topical discussions in the areas are rapidly developing and the panel has limited its considerations to topics within its and NRL's range of expertise. Polymer studies, for example, do not represent an area of substantial current activity at NRL; this field was recently reviewed by an NRC committee in Polymer Science and Engineering: The Shifting Research Frontiers (National Academy Press, Washington, D.C., 1994). Several other recent reviews complementing the present report merit special attention; these include the NRC report entitled Mathematical Research in Materials Science: Opportunities and Perspectives (National Academy Press, 1993), which discusses continuum and “effective media” approaches, and the January 1994 issue of Computational Materials Science, which discusses a number of emerging topics not discussed in the present report.