Integrated Computational Materials Engineering: A Transformational Discipline for Improved Competitiveness and National Security (2008)

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Committee on Integrated Computational Materials Engineering National Materials Advisory Board Division of Engineering and Physical Sciences 

THE NATIONAL ACADEMIES PRESS  500 Fifth Street, N.W.  Washington, DC 20001 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 committee responsible for the report were chosen for their special competences and with regard for appropriate balance. This study was supported by the Department of Defense under Contract No. MDA972-01-D-001 and the National Nuclear Security Administration and the Office of Energy Efficiency and Renewable Energy at the Department of Energy under Contract No. DE-AM01-04P145013. Any opinions, findings, conclusions, or recommendations expressed in this publication are those of the authors and do not necessarily reflect the views of the organizations or agencies that provided support for the project. Cover: A cast aluminum engine block modeled with an ICME tool. Image courtesy of J.E. Allison, Ford Motor Company. Cover design by Steven Coleman. International Standard Book Number 13:  978-0-309-11999-3 International Standard Book Number 10:  0-309-11999-5 Available in limited quantities from National Materials Advisory Board 500 Fifth Street, N.W. Washington, DC 20001 nmab@nas.edu http://www.nationalacademies.edu/nmab Additional copies of this report are available from the National Academies Press, 500 Fifth Street, N.W., Lockbox 285, Washington, DC 20055; (800) 624-6242 or (202) 334-3313 (in the Washington metropolitan area); Internet, http://www.nap.edu. Copyright 2008 by the National Academy of Sciences. All rights reserved. Printed in the United States of America 

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 govern- ment on scientific and technical matters. Dr. Ralph J. Cicerone 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. Charles M. Vest 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. Harvey V. Fineberg 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. Ralph J. Cicerone and Dr. Charles M. Vest are chair and vice chair, respectively, of the National Research Council. www.national-academies.org 



COMMITTEE ON INTEGRATED COMPUTATIONAL MATERIALS ENGINEERING TRESA M. POLLOCK, University of Michigan, Chair JOHN E. ALLISON, Ford Motor Company, Vice Chair DANIEL G. BACKMAN, Worcester Polytechnic Institute MARY C. BOYCE, Massachusetts Institute of Technology MARK GERSH, Lockheed Martin Space Systems Company ELIZABETH A. HOLM, Sandia National Laboratories RICHARD LeSAR, Iowa State University MIKE LONG, Microsoft ADAM C. POWELL IV, Opennovation JOHN J. SCHIRRA, Pratt & Whitney DEBORAH DEMANIA WHITIS, GE Aviation CHRISTOPHER WOODWARD, Air Force Research Laboratory Staff MICHAEL H. MOLONEY, Study Director TERI THOROWGOOD, Administrative Coordinator  

NATIONAL MATERIALS ADVISORY BOARD KATHARINE G. FRASE, IBM, Chair LYLE H. SCHWARTZ, Consultant, Chevy Chase, Maryland, Vice Chair JOHN E. ALLISON, Ford Motor Company PAUL BECHER, Oak Ridge National Laboratory CHERYL R. BLANCHARD, Zimmer, Inc. EVERETT E. BLOOM, Oak Ridge National Laboratory (retired) BARBARA D. BOYAN, Georgia Institute of Technology L. CATHERINE BRINSON, Northwestern University JOHN W. CAHN, University of Washington DIANNE CHONG, The Boeing Company PAUL CITRON, Medtronic, Inc. (retired) FIONA M. DOYLE, University of California, Berkeley SOSSINA M. HAILE, California Institute of Technology CAROL A. HANDWERKER, Purdue University ELIZABETH HOLM, Sandia National Laboratories ANDREW T. HUNT, nGimat Company DAVID W. JOHNSON, JR., Stevens Institute of Technology ROBERT H. LATIFF, SAIC TERRY LOWE, Los Alamos National Laboratory KENNETH H. SANDHAGE, Georgia Institute of Technology LINDA SCHADLER, Rensselaer Polytechnic Institute ROBERT E. SCHAFRIK, GE Aviation JAMES C. SEFERIS, GloCal University SHARON L. SMITH, Lockheed Martin Corporation Staff GARY FISCHMAN, Director MICHAEL H. MOLONEY, Senior Program Officer EMILY ANN MEYER, Program Officer ERIK SVEDBERG, Program Officer TERI THOROWGOOD, Administrative Coordinator HEATHER LOZOWSKI, Financial Associate LAURA TOTH, Senior Program Assistant vi 

Preface Integrated computational materials engineering (ICME) is an emerging dis- cipline that aims to integrate computational materials science tools into a holistic system that can accelerate materials development, transform the engineering design optimization process, and unify design and manufacturing. As this report shows, even in its nascent state, developing ICME represents a grand challenge. If ICME is successful, it will provide significant economic benefit and accelerate innova- tion in the engineering of materials and manufactured products. To that end, the committee that wrote this report was asked by its sponsors at the Departments of Energy and Defense to develop a strategy for the coordinated and accelerated development of this important new technology area. In particular, the committee was charged with the following tasks: 1.  he exploration of the benefits and promise of ICME to materials T research through a series of case studies of compelling materials research themes that are enabled by recent advances and accomplishments in the field of computational materials. 2.  n assessment of the benefits of a comprehensive ICME capability to A the national priorities. 3.  he establishment of a strategy for the development and maintenance T of an ICME infrastructure, including databases and model integration activities. This should include both near-term and long-range goals, likely participants, and responsible agents of change. vii 

viii Preface 4.  aking recommendations on how best to meet the identified M opportunities. In executing this charge the committee met four times between November 2006 and October 2007. At its meetings the committee heard from representatives of its sponsors, the Department of Defense and the Office of Energy Efficiency and Renewable Energy and the National Nuclear Security Administration at the Depart- ment of Energy. The committee also heard from a broad spectrum of speakers from government, industry, and academia. In particular the committee wants to thank the following people for their contributions to this study: Paul Avery, Brian Baker, Henry Bass, David Benson, Cate Brinson, Frank Brown, Joe Carpenter, Dureseti Chidambarrao, Rex Chisholm, Julie Christodoulou, Leo Christodoulou, Edward Damm, Dennis Dimiduk, Michael Doyle, Marty Fritts, Dave Furrer, Gerry Gibbs, Sharon Glotzer, Martin Green, Robert Hanrahan, Daryl Hess, David Hibbitt, Ursula Kattner, Charles Kuehmann, Dimitri Kusnezov, Kirk Levedahl, Brett Malone, David McDowell, Al Miller, Todd Osman, Ruth Pachter, Robert Pfahl, Krishna Rajan, Nuno Rebelo, Alex Szalay, Louis J. Terminello, Alex Van der Velden, Erich Wimmer, Michael Winter, Gerry Young, and Jonathan Zimmerman. The presentations of these experts helped the committee to build as complete a picture as possible of the current state of this emerging field. The committee’s discussions with the presenters and with members of the ICME community and the broader materials engineering community at a town hall meeting in connection with the 2007 annual meeting of The Minerals, Metals & Materials Society (TMS) were key to developing the committee’s vision for ICME. The committee is grateful to the leadership of TMS for its support of the town meeting. My personal thanks also go to the members of the committee for their consid- erable time commitment and their efforts in writing this report. I am particularly grateful to the vice chair of the committee, John Allison, who provided exceptional leadership and vision and without whom neither the study nor the report would have happened. The committee is also grateful to Michael Moloney of the National Research Council staff, who guided it through the study process. The committee hopes that this report will inspire the materials community, including the government agencies that support the field, to undertake the tasks it has identified as being important to the successful and timely development of ICME. The committee is convinced that ICME offers significant promise to stimulate new economic development in the United States, as well as to underpin national security and transform the materials profession. Tresa M. Pollock, Chair Committee on Integrated Computational Materials Engineering 

Acknowledgment of Reviewers This report has been reviewed in draft form by individuals chosen for their diverse perspectives and technical expertise, in accordance with procedures approved by the National Research Council’s Report Review Committee. The purpose of this independent review is to provide candid and critical comments that will assist the institution in making its published report as sound as possible and to ensure that the report meets institutional standards for objectivity, evidence, and responsive- ness to the study charge. The review comments and draft manuscript remain confidential to protect the integrity of the deliberative process. We wish to thank the following individuals for their review of this report: Paul Avery, University of Florida, L. Catherine Brinson, Northwestern University, Rex Chisholm, Northwestern University, Anthony G. Evans, University of California, Santa Barbara, Sharon C. Glotzer, University of Michigan, George (Rusty) T. Gray III, Los Alamos National Laboratory, Craig S. Hartley, El Arroyo Enterprises LLC, David Hibbitt, Abaqus, Inc. (retired), Paul Mason, Thermo-Calc Software, Inc., Roger C. Reed, The University of Birmingham, David J. Srolovitz, Yeshiva University, Patrice E.A. Turchi, Lawrence Livermore National Laboratory, ix 

 Acknowledgment of Reviewers Mark Verbrugge, General Motors, and James C. Williams, Ohio State University. Although the reviewers listed above have provided many constructive com- ments and suggestions, they were not asked to endorse the conclusions or recom- mendations, nor did they see the final draft of the report before its release. The review of this report was overseen by Stephen Davis of Northwestern University. Appointed by the National Research Council, he was responsible for making certain that an independent examination of this report was carried out in accordance with institutional procedures and that all review comments were carefully considered. Responsibility for the final content of this report rests entirely with the authoring committee and the institution. 

Contents SUMMARY 1 1  VISION FOR INTEGRATED COMPUTATIONAL MATERIALS A 8 ENGINEERING Benefits to the Nation, 10 Critical Elements for ICME Development, 14 Cultural and Organizational Elements, 15 Technical Challenges, 19 Goals and Milestones, 23 Strategy for ICME Development: Recommendations, 26 Government Role, 26 Industry Role, 33 Role of Academia and Professional Societies, 34 Final Comment, 35 2 CASE STUDIES AND LESSONS LEARNED 36 Case Studies—Current Status and Benefits of ICME, 42 Integrating Materials, Component Design, and Manufacturing Processes in the Automotive Sector, 44 Integrating Materials, Component Design, and Manufacturing Processes in the Aerospace Sector, 49 xi 

xii Contents Integrating Materials, Component Design, and Manufacturing Processes: Other Examples, 51 Integrated Materials Prognosis (Component Life Estimation), 53 Developing a Manufacturing Process, 55 Lessons Learned from Other Disciplines, 57 Genomics and Bioinformatics, 58 Open Science Grid and Sloan Digital Sky Survey, 62 Summary and Lessons Learned, 63 3 TECHNOLOGICAL BARRIERS: COMPUTATIONAL, 67 EXPERIMENTAL, AND INTEGRATION NEEDS FOR ICME Current Computational Materials Science Tools, 67 Methods, 69 Advances in Computing Capabilities, 75 Uncertainty Quantification, 77 Visualization, 78 Role of Experimentation in Computational Materials Science and ICME, 79 Experimental Calibration and Validation, 79 Three-Dimensional Microstructural Characterization, 80 Rapid, Targeted Experimentation, 82 Databases and ICME Development, 83 Current Status and Database Issues, 85 Requirements for ICME Databases, 88 Materials Informatics, 90 Integration Tools: The Technological “I” in ICME, 92 Commercial Integration Tools, 94 ICME Cyberinfrastructure, 97 Summary, 100 4 THE WAY FORWARD: OVERCOMING CULTURAL AND 102 ORGANIZATIONAL CHALLENGES Cultural Barriers to ICME in the Manufacturing Industry, 102 Inertia in the Engineering Design Community, 103 Inertia in the Industrial Materials Engineering Community, 105 Inertia in the Manufacturing Engineering Community, 106 Overcoming Inertia in the Manufacturing Industry, 106 Cultural Barriers to ICME in the MSE Community, 110 Need for Change in the Roles of MSE Professionals, 110 Education and Workforce Readiness, 112 

Contents xiii Role of Small Business in ICME Development, 116 Proposed Approach to ICME for the Government, 119 Department of Defense, 121 Department of Energy, 123 National Science Foundation, 124 National Institute of Standards and Technology, 125 Summary, 125 APPENDIXES A COMMITTEE MEMBERSHIP 129 B ACRONYMS and abbreviations 135