Table of Contents

Preface . xi Acknowledgments xiii Conference Editors/Organizers xv ICME Applications Importance of Controlling Microstructure Heterogeneity When Designing Steel 3 K. Ushioda, H. Sawada, and M. Sugiyama ICME for Process Scale-Up: Importance of Vertical and Horizontal Integration of Models 11 G. Tennyson, R. Shukla, S. Mangal, S. Sachi, and A.K. Singh Finite Element Model for Plymouth Tube Processing Using Internal State Variables 23 H. Cho, M.F. Horstemeyer, Y. Hammi, and D.K. Francis Ab-Initio Calculation of Solute Effects on Austenite Grain Boundary Properties in Steel 31 M. Hoerner, M. Eberhart, and J. Speer ICME Towards Improved Understanding of Bainite in 100CR6 39 W. Song, W. Bleck, and U. Prahl Steel Ab Initio: Quantum Mechanics Guided Design of New Fe-Based Materials 47 W. Song, U. Prahl, and W. Bleck Experiments and Modeling of Three-Dimensional Dendritic Morphology of Magnesium Alloy 55 M. Yang, Z. Guo, and S. Xiong Phase Field Simulation of Orowan Strengthening by Coherent Precipitate Plates in a Mg-Nd Alloy 63 H. Liu, Y. Wang, and J.-F. Nie Application of Multi-Scale Fatigue Models in Lightweight Metal Castings 73 Q. Wang Experimental Verification for Solid Fraction Measurement in Semi-Solid Silver Metal Processing in Comparison with Theoretical Thermodynamics Model 81 P. Wirot, B. Lohwongwattana, and E. Nisaratanaporn Experimental and Numerical Determination of the Fracture Energy of Pan/Phenolic-Based Carbon/Carbon Composites 89 K. Iqbal ICME Building Blocks From Integrated Computational Materials Engineering to Integrated Computational Structural Engineering 99 R. Dutton, P. Kobryn, D. Ball, J. Castle, M. James, and P. Yavari Predictive Simulation of Diffusion in Ni-Based Alloys Using Pair Interaction Based Kinetic Monte Carlo Method 107 D.R. Alfonso and D.N. Tafen Yield Strength Model for Undercooled Aluminium Alloys Based on Calorimetric In-Situ Quenching Experiments 115 M. Reich, P. Schumacher, B. Milkereit, and O. Kessler Load Partitioning Mechanisms in Stainless Steel 440C by Crystal Plasticity Based Micromechanical Modeling Approach 123 L. Zheng, W. Yuan, and H. Badarinarayan A Molecular Dynamics Simulation Mechanism with Imprecise Interatomic Potentials 131 A.V. Tran and Y. Wang A Curve Swarm Algorithm for Global Search of State Transition Paths 139 L. He and Y. Wang Modelling the Microstructure of Polycrystalline Austenite-Martensite Steels 147 A. Rahnama and R.S. Qin An Interface to Quantum ESPRESSO 155 L. Malakkal, B. Szpunar, J.C. Zuniga, R.K. Siripurapu, and J.A. Szpunar ICME Success Stories and Applications Microstructure Modelling in ICME Settings 165 G.J. Schmitz, B. Bottger, and M. Apel Development of an ICME Approach for Aluminum Alloy Corrosion 173 K.D. Smith, M. Jaworowski, R. Ranjan, and G.S. Zafiris ICME Support for Jumbo Vertical Bloom Continuous Caster 181 P.I. Anderson, K. Sawamiphakdi, D. Cao, and C.M. Eastman Jr. ICME Applications in Optimizing Welding and Thermal-Forming Processes 189 Y.-P. Yang, H. Kim, B. Mohr, H. Castner, T.D. Huang, and D. Fanguy Design of Co-Free Cemented Carbides 197 M. Walbruhl, J. Agren, and A. Borgenstam Integration of ICME Building Blocks: Multi-Scale Modeling Modeling and Simulation of Directional Solidification of Ni-Based Superalloy Turbine Blades Casting by Liquid Metal Cooling 207 Q. Xu, N. Tang, and L. Baicheng From Melt Pool to Strength - Application of ICME Methods for the Development of Rapid Manufacturing Technologies 215 T. Maiwald-Immer, T. Gohler, and A. Fischersworring-Bunk Calibrated Localization Relationships for Polycrystalline Aggregates by Using Materials Knowledge System 221 Y.C. Yabansu and S.R. Kalidindi Computational Modeling and Experimental Characterization of Martensitic Transformations in NiCoAl for Self-Sensing Materials 229 T.A. Wallace, V.I. Yamakov, J.D. Hochhalter, W.P. Leser, J.E. Warner, J.A. Newman, G.P.P. Pun, and Y. Mishin Mesoscale Modeling of 3-d Voids Evolution in Large Ingot during Multi-Hit Deformation 237 F. Chao, C. Zhenshan, S. Xiaoqing, and L. Xinjia Modeling, Data and Infrastructure Tools Data Infrastructure Developed for PW-8: Nickel Base Superalloy Residual Stress Foundational Engineering Problem 247 T. Wong, V. Venkatesh, and T.J. Turner Application of Machine Learning Techniques for Inverse Prediction in Manufacturing Process Chains 261 S. Shah, S. Reddy, A. Sardeshmukh, B.P. Gautham, G. Shroff, and A. Srinivasan nanoHUB as a Platform for Implementing ICME Simulations in Research and Education 269 T. Faltens, A. Strachan, and G. Klimeck A Review of Materials Data Infrastructure Projects 277 ASM International CMD Network, S.D. Henry, and L.A. Berardinis An Integrated Collaborative Environment for Materials Research 285 M.D. Jacobsen, M.D. Benedict, B.J. Foster, and C.H. Ward Analysis of Published Cast Iron Experimental Data 293 S. Biswas, C. Monroe, and T. Prucha Process Optimization A General Simulation Technology for Forging with Considering the Evolution of Voids, Grains and Cracks 307 L. Xinjia, S. Xiaoqing, C. Zhenshan, F. Chao, and D. Dingqian A Method for Determining the Set Points of the Ladle, Tundish and Caster for Manufacturing a High Strength Steel Slab 315 R. Shukla, R. Anapagaddi, J.K. Allen, J.H. Panchal, F. Mistree, and A.K. Singh ICME for the Integrated Design of an Automotive Gear Considering Uncertainty 323 B.P. Gautham, N. Kulkarni, P. Zagade, J.K. Allen, F. Mistree, and J. Panchal An Integrated Surrogate Modeling Approach for Materials and Process Design 331 M. Senn Uncertainty Management in the Integrated Realization of Materials and Components 339 J.K. Allen, J. Panchal, F. Mistree, A.K. Singh, and B.P. Gautham Exploring the Performance-Property-Structure Solution Space in Friction Stir Welding 347 C.-H. Goh, A.P. Dachowicz, J.K. Allen, and F. Mistree Force Modelling for Temperature Field Determination during High Speed End-Milling of Super Alloys 355 S.J. Ojolo, O. Agunsoye, and O. Adesina Author Index 367 Subject Index 371

About the Author

Warren Poole, The University of British Columbia, Canada.

Steve Christensen, Boeing, USA.

Surya Kalidindi, Georgia Institute of Technology, USA.

Alan Luo, The Ohio State University, USA.

Jonathan Madison, Sandia National Laboratories, USA.

Dierk Raabe, Max-Planck Institute, Germany.

Xin Sun, Pacific Northwest National Laboratory, USA.