JOM, Vol. 68, No. 5, 2016

DOI: 10.1007/s11837-016-1884-3 Ó 2016 The Minerals, Metals & Materials Society (outside the U.S.)

Integrated Computational Materials Engineering: Tools, Simulations and New Applications JONATHAN D. MADISON1,2 1.—Material Mechanics, Sandia National Laboratories, PO Box 5800, MS-0889, Albuquerque, NM 87185, USA. 2.—e-mail: [email protected]

Integrated Computational Materials Engineering (ICME) is a relatively new methodology full of tremendous potential to revolutionize in which science, engineering and manufacturing work together. ICME was motivated by the desire to derive greater understanding throughout each portion of the development life cycle of materials, while simultaneously reducing the time from discovery to implementation.1,2 Irrespective of the execution, one chief characteristic of the ICME approach remains the incorporation of simulation tools in direct conjunction with experiments to either enhance or focus the experiments or processing to be performed. This integration has been shown to effectively drive material design in new ways while realizing significant savings in both development time and cost.3 Notable examples have already been realized and documented in both the aircraft and automotive industries4 with the materials community continually exploring new opportunities for ICME implementation. As examples of these efforts, Wiley has published at least two textbooks on the topic in 2012 alone,5,6 while The Minerals, Metals & Materials Society (TMS), in the same year, instituted an archival, open-access journal titled, Integrating Materials and Manufacturing Innovation, with ICME topics serving as a substantial foci.7 Additionally, TMS has convened three world congresses on the topic with the most recent instance occurring in 2015. As a brief highlight of a few exploratory research efforts not published within the collected proceedings but presented at this most recent congress,8 the following articles have been assembled. The first article, by Howe et al., documents the dialogue and insights shared at the closing plenary of the 3rd World Congress on Integrated Computational Materials Engineering held in Jonathan D. Madison is the guest editor of the topic ICME 2015 World Congress in this issue, which highlights presentations from the 3rd World Congress on Integrated Computational Materials Engineering (ICME 2015), May 31–June 4, 2015, Colorado Springs, Colorado, USA.

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Colorado Springs, CO, USA, in June 2015. Thought leaders from around the world offered their insights on not only the current status of ICME but also the next steps required to move the community forward. Key discussion points included the technical developments needed to address pressing science questions and also current gaps with regard to education, standardization of data structures, and robust infrastructures for consolidating, sharing, and exchanging information in a meaningful way. The next article, by Arro´yave et al., provides a novel set of examples utilizing a newly developed thermodynamic simulation approach to examine phase space. The approach is shown across three test cases with increasing levels of complexity and dimensionality. The potential benefit of the model being the near-zero cost of exploration (not considering computation costs) of a relatively complicated or unknown phase space for alloy development using a generalized inverse phase stability approach. Beyond first principles, a number of tools are also emerging to verify, examine or predict items ranging from material properties to material performance. At the atomistic length scale, Fasanella and Sundararaghavan pursue this avenue in the third publication using molecular dynamics to predict thermal properties of nano-composites as a function of their directionality in space, wherein the derived models are shown to correlate very well with experimental results. At the meso-scale, simulation tools for prediction of grain structure are shared in the papers by Guo et al., and Rodgers et al. These papers are unique within this collection as both focus on the development of microstructure as a function of processing. The former treats the casting process for automotive applications while the latter focuses on e-beam autogeneous laser welds. In both cases, modeling results show good agreement with experiments and show potential for serving as surrogates to experiments, provided the desired experimental processing parameters are both known and understood. (Published online March 30, 2016)

Integrated Computational Materials Engineering: Tools, Simulations and New Applications

Lastly, the work of Bishop et al., while not correlated with a specific set of experiments, considers how simulation tools can incorporate grainscale microstructure and heterogeneity within large-ensemble mechanics models seeking to derive or reproduce realistic performance at the continuum level. In this work, the authors examine the limits and current constraints in the areas of scale separation and the application of macro-scale plasticity material models derived from locally occurring micro-scale processes. This paper serves as a concluding thought for the collection, in the hope that it will cause the reader to consider how the community can intelligently leverage heightened and increasingly complex understanding at lower length scales, to ultimately benefit from such knowledge at the level of a component or a manufactured good. For readers further interested in the topic of modeling across length scales, the Guest Editor would suggest the recently released study organized by TMS entitled Modeling Across Scales.9 For readers interested in a broader view of ICME, the Guest Editor would suggest the collected proceedings of the 3rd World Congress on Integrated Computational Materials Engineering.8 For further engagement in the growing ICME community, readers may wish to consider attending the next World Congress on ICME organized by TMS, scheduled for the summer of 2017. The following papers being published under the topic of the ICME 2015 World Congress provide excellent details and research on the subject. To download any of the papers, follow the url http://link. springer.com/journal/11837/68/5/page/1 to the table of contents page for the May 2016 issue (vol. 68, no. 5). 



 



‘‘Insights from the 3rd World Congress on Integrated Computational Materials Engineering’’ by David H. Howe, Brent R. Goodlet, Jordan S. Weaver, and George Spanos ‘‘The Inverse Phase Stability Problem as a Constraint Satisfaction Problem: Application to Materials Design’’ by R. Arro´yave, S.L. Gibbons, E. Galvan, and R. Malak ‘‘Atomistic Modeling of Thermal Conductivity of Epoxy Nanotube Composites’’ by Nicholas Fasanella and Veera Sundararaghavan ‘‘Casting Simulation within the Framework of ICME: Coupling of Solidification, Heat Treatment, and Structural Analysis’’ by Jianzheng Guo, Sam Scott, Weisheng Cao, and Ole Ko¨ser ‘‘Predicting Mesoscale Microstructural Evolution in the Vicinity of a Moving Heat Source’’ by



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Theron Rodgers, Jonathan D. Madison, and Veena Tikare ‘‘Direct Numerical Simulations in Solid Mechanics for Understanding the Engineering-Scale Effects of Microstructure’’ by Joseph E. Bishop, John M. Emery, Corbett C. Battaile, David J. Littlewood, and Andrew J. Baines. ACKNOWLEDGEMENTS

Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy’s National Nuclear Security Administration under Contract DE-AC04-94AL85000.

REFERENCES 1. National Science and Technology, Materials Genome Initiative for Global Competitiveness (Washington, DC: Executive Office of the President of the United States, 2011), pp. 1–18. 2. T.M. Pollock, J.E. Allison, D.G. Backman, M.C. Boyce, M. Gersh, E.A. Holm, R. LeSar, M. Long, A.C. Powell IV, J.J. Schirra, D.D. Whitis, and C. Woodward, Integrated Computational Materials Engineering: A Transformational Discipline for Improved Competitiveness and National Security (Washington, DC: The National Academies Press, 2008). 3. J.E. Allison, B. Cowles, J. DeLoach, T.M. Pollock, and G. Spanos, Integrated Computational Materials Engineering (ICME): Implementing ICME in the Aerospace, Automotive, and Maritime Industries (Warrendale, PA: TMS, 2013). 4. J.E. Allison, JOM 63(4), 15–18 (2011). 5. G.J. Schmitz and U. Prahl, eds., Integrative Computational Materials Engineering: Concepts and Applications of a Modular Simulation Platform (Weinheim: Wiley-VCH, 2012). 6. M.F. Horstemeyer, Integrated Computational Materials Engineering (ICME) for Metals (Warrendale, PA: The Minerals, Metals & Materials Society; Hoboken, NJ: John Wiley & Sons, 2012). 7. C. Ward, ed., Integrating Materials and Manufacturing Innovation. ISSN: 2193–9764, eISSN: 2193–9772 (New York: Springer), http://www.springer.com/materials/spe cial+types/journal/40192. 8. W. Poole, S. Christensen, S. Kalidindi, A.A. Luo, J. Madison, D. Raabe, and X. Sun, Proceedings of the 3rd World Congress on Integrated Computational Materials Engineering (Warrendale, PA: The Minerals, Metals & Materials Society, 2015). 9. P.W. Voorhees, J. Agren, R. Arroyave, M. Asta, C.C. Battaile, C.E. Campbell, J.K. Guest, P.E. Krajewski, A.C. Lewis, W.K. Liu, D.L. McDowell, A.D. Rollett, D.R. Trinkle, and G. Spanos, Modeling Across Scales: A Roadmapping Study for Connecting Materials Models and Simulations Across Length and Time Scales (Warrendale, PA: TMS, 2015).