TMS MANUFACTURING DESIGN MATERIALS "yiBUBlO MANUFACTURING DESIGN MATERIALS Proceedings of the nd 2 World Congress on Integrated Computational Materials Engineering (ICME) Sponsored by TMS (The Minerals, Metals & Materials Society) Held July 7-11, 2013 at Salt Lake Marriott Downtown at City Creek, Salt Lake City, Utah Edited by Mei Li, Carelyn Campbell, Katsuyo Thornton, Elizabeth Holm, and Peter Gumbsch WILEY TIMIS Copyright © 2013 by The Minerals, Metals & Materials Society. All rights reserved. Published by John Wiley & Sons, Inc., Hoboken, New Jersey. Published simultaneously in Canada. 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For general information on other Wiley products and services or for technical sup­ port, please contact the Wiley Customer Care Department within the United States at (800) 762-2974, outside the United States at (317) 572-3993 or fax (317) 572-4002. Library of Congress Cataloging-in-Publication Data is available. ISBN 978-1-11876-689-7 Printed in the United States of America. 10987654321 Wl LEY TIMIS TABLE OF CONTENTS 2nd World Congress on Integrated Computational Materials Engineering Preface xi Acknowledgements * xiii Conference Editors/Organizers xv ICME Success Stories and Applications Application of Computational Thermodynamics and CALPHAD in Magnesium Alloy Development 3 A. Luo Modelling Precipitation Kinetics during Aging of Al-Mg-Si Alloys 9 Q. Du, andJ. Friis Modeling Processing-Property Relationships to Predict Final Aluminum Coil Quality 15 K. Karhausen, G. Laptyeva, andS. Neumann Residual Stress Modeling in Aluminum Wrought Alloys 25 B. Xiao, Q. Wang, C.-C. Chang, andJ. Rewald ICME Approach to Corrosion Pit Growth Prediction 31 K. Smith, L. Chen, R. Darling, T. Garosshen, M. Jaworowski, S. Opalka, S. Tulyani, and G. Zqfiris Steel-Ab Initio: Quantum Mechanics Guided Design of New Fe-Based Materials 37 U. Prahl, W. Bleck, and A. Saeed-Akbari Microstructure Mediated Design of Material and Product 43 A. Sinha, J. Allen, J. Panchal, and F. Mistree Virtual Prototyping of Lightweight Designs Made with Cold and Hot Formed Tailored Solutions 49 E. Billur, H. Porzner, and T. Alt an v Process Optimization Multiscale Model for Non-Metallic Inclusions/Steel Composite System Using Data Science Enabled Structure-Property Linkages 57 A. Gupta, A. Cecen, S. Goyal, A. Singh, andS. Kalidindi A Multi-Scale, Multi-Physics Optimization Framework for Additively Manufactured Structural Components .63 T. El-Wardany, M. Lynch, W. Gu, A. Hsu, M. Klecka, A. Nardi, and D. Viens Optimal Process Control through Feature-Based State Tracking Along Process Chains 69 M. Senn, N. Link, and P. Gumbsch Application of ICME Methods for the Development of Rapid Manufacturing Technologies 75 T. Maiwald-Immer, T. Gohler, A. Fischersworring-Bunk, C. Korner, F. Osmanlic, and A. Bauereifi Analytical Modeling and Performance Prediction of Remanufactured Gearbox Components 81 R. Pulikollu, N. Bolander, S. Vijayakar, and M. Spies Design Optimization of Transmission of Si/Si0 and Ge/Si0 Multilayer 2 2 Coatings 87 K. Iqbal, J. Sha, and A. Maqsood The Study on the Induction Heating System: The Establishment of Analytical Model with Experimental Verification and the Phenomenological Study on the Process from Simulation Perspective 91 T. Zhu, F. Li, X. Li, and Y. Rong Modelling the Process Chain of Cold Rolled Dual Phase Steel for Automotive Application 97 A. Ramazani, and U. Prahl Geometric Analysis of Casting Components 103 Z Quan, Z. Gao, Q. Wang, Y. Sun, X. Chen, and Y. Wang A Microstructure-Strength Calculation Model for Predicting Tensile Strength of AlSi Mg Alloy Castings 109 7 Y. Shi, Q. Xu, R. Chen, B. Liu, Q. Wu, andH. Yang VI Validation of High Strength Cast Al-Zn-Mg-Cu Aluminum for Use in Manufacturing Process Design 117 M. David, R. Foley, J. Griffin, and C. Monroe The Simulation as Prediction Tool to Determine the Method of Riser Calculation More Efficient 123 L. Suarez, andN. Coello Multi-Objective Optimization of Microstructure in Wrought Magnesium Alloys 129 B. Radhakrishnan, S. Gorti, andS. Simunovic A Computational Framework for Integrated Process Design of High Performance Parts 135 K. Agarwal, and R. Shivpuri Materials Data for ICME Consideration of Ecosystem for ICME 143 W.Ren Cross-Scale, Cross-Domain Model Validation Based on Generalized Hidden Markov Model and Generalized Interval Bayes' Rule 149 Y. Wang, D. McDowell, and A. Tollman Application of Statistical and Machine Learning Techniques for Correlating Properties to Composition and Manufacturing Processes of Steels 155 P. Deshpande, B. Gautham, A. Cecen, S. Kalidindi, A. Agrawal, and A. Choudhary Building Blocks for ICME Towards an Integrative Simulation of Microstructural Response to Case Hardening of Microalloyed Steels 163 P. Fayek, T. Petermann, and U. Prahl Ductility Prediction for Complex Magnesium Alloy Castings Using Quality Mapping 169 J. Zheng, M. Li, J. Forsmark, J. Zindel, andJ. Allison vn Advanced Dilatometry and Calorimetry for the Validation of Materials Mechanical and Transformation Models 177 M. Reich, B. Milkereit, M. Krawutschke, J. Kalich, C. Schick, and O. Kessler The 3D X-Ray Crystal Microscope: An Unprecedented Tool for ICME 183 G Ice, J. Budai, E. Specht, B. Larson, J. Pang, R. Barabash, J. Tischler, and W. Liu 3D Hybrid Atomistic Modeling of P" in Al-Mg-Si: Putting the Full Coherency of a Needle Shaped Precipitate to the Test 189 F. Ehlers, S. Dumoulin, and R. Holmestad The Role of the CALPHAD Approach in ICME 195 F. Zhang, W. Cao, S. Chen, C. Zhang, andJ. Zhu Simulations of Precipitate Microstructure Evolution during Heat Treatment ..201 K. Wu, G. Sterner, Q. Chen, H-J. Jou, J. Jeppsson, J. Bratberg, A. Engstrom, and P. Mason Development of Gradient Cemented Carbides through ICME Strategy 207 Y. Du, Y. Peng, W. Zhang, W. Chen, P. Zhou, W. Xie, K. Cheng, L. Zhang, G. Wen, andS. Wang Full-Field Multi-Scale Modelling of Sheet Metal Forming Taking the Evolution of Texture and Plastic Anisotropy into Account 213 P. Van Houtte, J. Gawad, P. Eyckens, A. Van Bael, G. Samaey, andD. Roose Integrating Quench Modeling into the ICME Workflow 219 A. Banka, J. Franklin, and W. Newsome Modeling Crack Propagation in Polycrystalline Alloys Using a Variational Multiscale Cohesive Method 225 V. Sundararagahavan, and S. Sun A Coupled Approach to Weld Pool, Phase and Residual Stress Modelling of Laser Direct Metal Deposition (LDMD) Processes 231 M. Vogel, M. Khan, J. Ibara-Medina, A. Pinkerton, N. N'Dri, and M. Megahed Prediction of the Uncertainty in the Response of Lightweight Structures Consisting of Solid Foams 237 J. Hohe, andC. Beckmann viu Building 3D Microstructure Database Using an Advanced Metallographic Serial Sectioning Technique and Robust 3D Segmentation Tools 243 U. Adiga, M. Gorantla, J. Scott, D. Banks, and Y-S. Choi A Brief Review of Precipitation Hardening Models for Aluminum Alloys 249 G. Guo, Q. Wang, G. Wang, and Y. Rong Crystal Plasticity Finite Element Modeling of Single Crystal Niobium Tensile Tests with Weighted Dynamic Hardening Rule 255 A. Mapar, T. Bieler, F. Pourboghrat, and C. Compton Three Dimensional X-ray Diffraction Contrast Tomography Reconstruction of Polycrystalline Strontium Titanate during Sintering and Electron Backscatter Diffraction Validation 259 M. Syha, W. Rheinheimer, B. Loedermann, A. Graff, A. Trenkle, M. Baeurer, D.Weygand, W. Ludwig, and P. Gumbsch Towards the Interface Level Understanding of Internally Oxidized Metal-Oxide Composites: Cu-Al 0 265 2 3 Y. Jiang, G. Lan, and C. Xu Dislocation Density Based Crystal Plasticity Finite Element Model of Polycrystals with Grain Boundary Effect 271 Z Leng, A. Alankar, D. Field, N. Allain-Bonasso, and F. Wagner ICME Challenges and Education Integrated Realization of Engineered Materials and Products: A Foundational Problem 279 J. Allen, F. Mistree, J. Panchal, B. Gautham, A. Singh, S. Reddy, N. Kulkarni, and P. Kumar ICME-A Mere Coupling of Models or a Discipline of Its Own? 285 M. Bambach, G. Schmitz, and U. Prahl Knowledge Assisted Integrated Design of a Component and Its Manufacturing Process 291 B. Gautham, N. Kulkarni, D. Khan, P. Zagade, S. Reddy, andR. Uppaluri Author Index 297 Subject Index 301 IX Preface This is a collection of manuscripts presented at the 2nd World Congress on Integrated Computational Materials Engineering, a specialty conference organized by The Minerals, Metals & Materials Society (TMS) and the five conference organizers, and held in Salt Lake City, Utah, USA, on July 7-11, 2013. Integrated Computational Materials Engineering (ICME) has received international attention as it has been proven to shorten product and process development time, while lowering cost and improving outcome. Building on the great success of the 1st Congress on Integrated Computational Materials Engineering in 2011 and the motivation of the Materials Genome Initiative (MGI) announced in June 2011, the 2nd World Congress on ICME convened researchers, educators, and engineers to assess the state-of-the-art ICME and determine paths to further the global advancement of ICME. Over 200 authors and attendees from all over the world contributed to this conference in the form of presentations, lively discussions, and papers presented in this volume. The international advisory committee members representing 14 different countries actively participated and promoted the conference. The specific topics highlighted during this conference included ICME Success Stories and Applications with separate sessions on lightweighting, composites, ferrous, and non-ferrous applications; Process Optimization; Materials Data for ICME; Building Blocks for ICME with separate sessions on experimental tools, first principles and atomistic tools, computational thermodynamic and kinetics, process and performance modeling; and ICME Challenges and Education. The conference consisted of both all-conference single sessions and parallel sessions and integrated 10 keynote presentations from international experts, 2 panel discussions, 83 contributed presentations, and 70 poster presentations. From the two evening posters sessions, outstanding posters were selected for awards, which were presented to the authors at the conference dinner. The first panel discussion highlighted the need for the materials data infrastructure and initial efforts to develop such an infrastructure. The panel consisted of materials data experts from industry, academia, and government. The conference ended with a closing panel of experts focusing the discussion on the needed next steps forward to help ensure a broader and more global implementation of ICME in the future. The 45 papers presented in these proceedings are divided into five sections: (1) ICME Success Stories and Applications; (2) Process Optimization; (3) Materials Data for ICME; (4) Building Blocks of ICME; and (5) ICME Challenges and Education. These manuscripts represent a cross section of the presentations and discussions from this conference. It is our hope that the 2nd World Congress on ICME and these proceedings will further the global implementation of ICME, broaden the variety of applications to which ICME is applied, and ultimately help industry design and produce new materials more efficiently and effectively. xi Acknowledgements The organizers/editors would like to acknowledge the contributions of a number of people without whom this 2nd World Congress, and the proceedings, would not have been possible. First, we would like to offer many thanks to the TMS staff who worked tirelessly to make this an outstanding conference and excellent proceedings. Second, we want to thank the international advisory committee for their input in the planning of the conference, the promotion of the conference, and their participation in the conference. This international committee included: John Agren, KTH - Royal Institute of Technology, Sweden John Allison, University of Michigan, USA Dipankar Banerjee, Indian Institute of Technology, Bangalore, India Yves Brechet, Institute National Polytechnic de Grenoble, France Dennis Dimiduk, USAF Research Lab, USA Masato Enomoto, Ibaraki University, Japan Juergen Hirsch, Hydro Aluminum, Germany Dorte Juul Jensen, Risoe National Laboratory, Denmark Nack Kim, Pohang University of Science and Technology, Korea Milo Krai, University of Canterbury, New Zealand Peter Lee, Imperial College, United Kingdom Baicheng Liu, Tsinghua University, China Jiangfeng Nie, Monash University, Australia Tresa Pollock, UC Santa Barbara, USA Gary Purdy, McMaster University, Canada Antonio J. Ramirez, Brazilian Synchrotron Light Laboratory, Brazil K.K. Sankaran, Boeing Company, USA James Warren, National Institute of Standards and Technology, USA Deb Whitis, General Electric, USA Finally, we would especially like to acknowledge the financial support of all our sponsors, especially ESI and UES, Inc. We are also grateful for the participation and contributions of all of the attendees. xni