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Simulation-Assisted Design and Accelerated Insertion of Materials

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Computational Methods for Microstructure-Property Relationships

Abstract

Significant advances have been realized in accelerating the insertion of new and improved materials into products within the compressed timeframe of design and prototyping using the emerging computational materials science modeling and systems-based information management and materials design strategies. Recent initiatives in the USA to strengthen the link between materials modeling and simulation, process route, and structure–property relations are discussed, with emphasis on the Accelerated Insertion of Materials (AIM) strategy, tools, and methods. The recent emphasis on Integrated Computational Materials Engineering (ICME), an emergent branch of AIM that is built upon integrating modeling and simulation with product development, is discussed in terms of its common ground with the notion of concurrent design of materials and products– materials design. Materials design includes multiscale modeling of hierarchical materials as an important component, but is much broader in scope. This distinction between materials design and multiscale modeling is considered in some detail, with emphasis on top-down requirements on material structure and performance to meet product requirements. Uncertainty is a ubiquitous aspect of materials design, regardless of whether design decisions are informed by experimental measurements, modeling, and simulation or other heuristics. Some emerging concepts for robust design of materials are briefly described, and challenges for the synthesis of modeling and simulation and materials design are outlined.

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References

  • Adams BL, Gao X (2004) 2-point microstructure archetypes for improved elastic properties. J.Comput. Aided Mater. Des. 11(2–3):85–101.

    Article  Google Scholar 

  • Adams BL, Lyon M, Henrie B (2004) Microstructures by design: linear problems in elastic-plastic design. Int. J. Plast. 20(8–9):1577–1602.

    Article  MATH  Google Scholar 

  • Apelian D (2004) Accelerating technology transition. In: National Research Council Report. National Academies Press, WashingtonDC.

    Google Scholar 

  • Arsenlis A, Parks DM (1999) Crystallographic aspects of geometrically-necessary and statistically-stored dislocation density. Acta Mater. 47(5):1597–1611.

    Article  Google Scholar 

  • Arsenlis A, Parks DM (2002) Modeling the evolution of crystallographic dislocation density in crystal plasticity. J. Mech. Phys. Solids 50:1979–2009.

    Article  MATH  Google Scholar 

  • Ashby MF (1999) Materials Selection in Mechanical Design. 2nd Edition, Butterworth-Heinemann, Oxford,UK.

    Google Scholar 

  • Backman D, Dutton R (2006) Integrated materials modeling for aerospace components. Symp. on the Role of Computational Methods in Materials Research and Development: Applications of Materials Modeling and Simulation, MS&T ‘06, Cincinnati, OH, Oct.18.

    Google Scholar 

  • Billinge SJE, Rajan K, Sinnot SB (2006) From Cyberinfrastructure to Cyberdiscovery in Materials Science: Enhancing Outcomes in Materials Research, Education and Outreach. Report of NSF-sponsored workshop held in Arlington, VA, Aug. 3–5, http://www.mcc.uiuc.edu/nsf/ciw_2006/. Accessed 8 December2009.

  • Broderick S, Suh C, Nowers J, Vogel B, Mallapragada S, Narasimhan B, Rajan K (2008) Informatics for combinatorial materials science. JOM 60(3):56–59.

    Article  Google Scholar 

  • Bulatov VV (2002) Current developments and trends in dislocation dynamics. J. Comput. Aided Mater. Des. 9(2):133–144.

    Article  MathSciNet  Google Scholar 

  • Bulatov VV, Tang MJ, Zbib HM (2001) Crystal plasticity from dislocation dynamics. MRS Bull. 26(3):191–195.

    Google Scholar 

  • Butler GC, McDowell DL (1998) Polycrystal constraint and grain subdivision. Int. J. Plast. 14:703–717.

    Article  MATH  Google Scholar 

  • Capolungo L, Spearot DE, Cherkaoui M, McDowell DL, Qu J, Jacob K (2007) Dislocation nucleation from bicrystal interfaces and grain boundary ledges: relationship to nanocrystalline deformation. J. Mech. Phys. Solids 55(11):2300–2327.

    Article  MATH  Google Scholar 

  • Chen W (1995) A robust concept exploration method for configuring complex systems, Ph.D.Dissertation, G.W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta,GA.

    Google Scholar 

  • Choi H-J (2005) A robust design method for model and propagated uncertainty, Ph.D.Dissertation, G.W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta,GA.

    Google Scholar 

  • Choi H-J, Austin R, Shepherd K, Allen JK, McDowell DL, Mistree F, Benson DJ (2005) An approach for robust design of reactive powder metal mixtures based on non-deterministic micro-scale shock simulation J. Comput. Aided Mater. Des.12(1):57–85.

    Article  Google Scholar 

  • Choi H-J, McDowell DL, Allen JK, Mistree F. (2008a) An inductive design exploration method for hierarchical systems design under uncertainty. Eng. Optim. 40(4):287–307.

    Article  Google Scholar 

  • Choi H-J, McDowell DL, Allen JK, Rosen D, Mistree F (2008b) An inductive design exploration method for robust multiscale materials design. J. Mech. Des. 130(3):031402–1–13.

    Google Scholar 

  • Christodoulou J (2009) Dynamic 3-dimensional digital structure: a program review. JOM 61(10):21.

    Article  Google Scholar 

  • Fan J, McDowell DL, Horstemeyer MF, Gall K (2003) Cyclic plasticity at pores and inclusions in cast Al-Si alloys. Eng. Fract. Mech.70(10):1281–1302.

    Article  Google Scholar 

  • Gall K, Horstemeyer MF, McDowell DL, Fan J (2000) Finite element analysis of the stress distributions near damaged Si particle clusters in cast Al-Si alloys. Mech. Mater. 32(5):277–301.

    Article  Google Scholar 

  • Gall K, Horstemeyer MF, Degner BW, McDowell DL, Fan J (2001) On the driving force for fatigue crack formation from inclusions and voids in a cast A356 aluminum alloy. Int. J. Fract. 108:207–233.

    Article  Google Scholar 

  • Ghosh S, Bai J, Raghavan P (2007) Concurrent multi-level model for damage evolution in microstructurally debonding composites. Mech. Mater. 39(3):241–266.

    Article  Google Scholar 

  • Gumbsch P (1995) An atomistic study of brittle fracture: toward explicit failure criteria from atomistic modeling. J. Mater. Res. 10:2897–2907.

    Article  Google Scholar 

  • Hao S, Moran B, Liu WK, Olson GB (2003) A hierarchical multi-physics model for design of high toughness steels. J. Comput. Aided Des. 10:99–142.

    Article  Google Scholar 

  • Hao S, Liu WK, Moran B, Vernerey F, Olson GB (2004) Multi-scale constitutive model and computational framework for the design of ultra-high strength, high toughness steels. Comput. Methods Appl. Mech. Eng. 193:1865–1908.

    Article  MATH  Google Scholar 

  • Horstemeyer MF, McDowell DL (1998) Modeling effects of dislocation substructure in polycrystal elastoviscoplasticity. Mech. Mater. 27:145–163.

    Article  Google Scholar 

  • Hughes DA, Liu Q, Chrzan DC, Hansen N (1997) Scaling of microstructural parameters: misorientations of deformation induced boundaries. Acta. Mater. 45(1):105–112.

    Article  Google Scholar 

  • Isukapalli SS, Roy A, Georgopoulos PG (1998) Stochastic response surface methods (SRSMs) for uncertainty propagation: application to environmental and biological systems. Risk Analysis 18(3):351–363.

    Article  Google Scholar 

  • Kalidindi SR, Houskamp J, Proust G, Duvvuru H (2005) Microstructure sensitive design with first order homogenization theories and finite element codes. Mater. Sci. Forum 495–497:23–29.

    Article  Google Scholar 

  • Kalidindi SR, Houskamp JR, Lyon M, Adams BL (2004) Microstructure sensitive design of an orthotropic plate subjected to tensile load. Int. J. Plast. 20(8–9):1561–1575.

    Article  MATH  Google Scholar 

  • Knezevic M, Kalidindi SR, Mishra RK (2008) Delineation of first-order closures for plastic properties requiring explicit consideration of strain hardening and crystallographic texture evolution. Int. J. Plast. 24(2):327–342.

    Article  Google Scholar 

  • Kouznetsova V, Geers MGD, Brekelmans WAM (2002) Multi-scale constitutive modelling of heterogeneous materials with a gradient-enhanced computational homogenization scheme. Int. J. Numer. Methods Eng. 54(8):1235–1260.

    Article  MATH  Google Scholar 

  • Kouznetsova VG, Geers MGD, Brekelmans WAM (2004) Multi-scale second-order computational homogenization of multi-phase materials: a nested finite element solution strategy. Comput. Methods Appl. Mech. Eng. 193(48–51):5525–5550.

    Article  MATH  Google Scholar 

  • Kuhlmann-Wilsdorf D (1989) Theory of plastic deformation: properties of low energy dislocation structures Mater. Sci. Eng. A 113:1–41.

    Article  Google Scholar 

  • Larsson R, Diebels S (2007) A second-order homogenization procedure for multi-scale analysis based on micropolar kinematics. Int. J. Numer. Methods Eng. 69:2485–2512.

    Article  MATH  MathSciNet  Google Scholar 

  • Leffers T (1994) Lattice rotations during plastic deformation with grain subdivision. Mater. Sci. Forum 157–162:1815–1820.

    Article  Google Scholar 

  • Lyon M, Adams BL, (2004) Gradient-based non-linear microstructure design. J. Mech. Phys. Solids 52(11):2569–2586.

    Article  MATH  MathSciNet  Google Scholar 

  • McDowell DL (2001) Materials design: a useful research focus for inelastic behavior of structural metals. Special Issue of Theoretical and Applied Fracture Mechanics, Prospects of Mesomechanics in the 21st Century: Current Thinking on Multiscale Mechanics Problems, (eds. G.C.Sih, V.E. Panin) 37:245–259.

    Google Scholar 

  • McDowell DL (2007) Simulation-assisted materials design for the concurrent design of materials and products. JOM 59(9):21–25.

    Article  Google Scholar 

  • McDowell DL (2008) Viscoplasticity of heterogeneous metallic materials. Mater. Sci. Eng. R.Rep.62(3):67–123.

    Article  Google Scholar 

  • McDowell DL, Olson GB (2008) Concurrent design of hierarchical materials and structures. Sci. Model. Simul. (CMNS) 15(1): 207–240.

    Google Scholar 

  • McDowell DL, Story TL (1998) New directions in materials design science and engineering, Report of NSF DMR-sponsored workshop held in Atlanta, GA, Oct.19–21.

    Google Scholar 

  • McDowell DL, Gall K, Horstemeyer MF, Fan J (2003) Microstructure-based fatigue modeling of cast A356-T6 alloy. Eng. Fract. Mech.70:49–80.

    Article  Google Scholar 

  • McDowell DL, Choi H-J, Panchal J, Austin R, Allen JK, Mistree F (2007) Plasticity-related microstructure-property relations for materials design. Key Eng. Mater. 340–341:21–30.

    Article  Google Scholar 

  • McVeigh C, Vernerey F, Liu WK, Brinson LC (2006) Multiresolution analysis for material design Comput. Methods Appl. Mech. Eng. 195:5053–5076.

    Article  MATH  MathSciNet  Google Scholar 

  • Messer M, Panchal JH, Allen JK, McDowell DL, Mistree F (2007) A function-based approach for integrated design of material and product concepts. DETC2007–35743, Proceedings of IDETC/CIE 2007, ASME 2007 International Design Engineering Technical Conferences & Design Automation Conference, Las Vegas, NV, Sept.4–7.

    Google Scholar 

  • Mistree F, Hughes OF, Bras BA (1992) The compromise decision support problem and the adaptive linear programming algorithm. Structural Optimization: Status and Promise (ed. M. P. Kamat), AIAA, Washington, DC, 251–290.

    Google Scholar 

  • Oden JT, Belytschko T, Fish J, Hughes TJR, Johnson C, Keyes D, Laub A, Petzold L, SrolovitzD, Yip S (2006) Simulation-Based Engineering Science: Revolutionizing Engineering Science through Simulation, Report of NSF Blue Ribbon Panel on Simulation-Based Engineering Science. http://www.nsf.gov/pubs/reports/sbes_final_report.pdf. Accessed 8 December2009.

  • Olson GB (1997) Computational design of hierarchically structured materials. Science 277(5330):1237–1242.

    Article  Google Scholar 

  • Olson GB (2000) Designing a new material world. Science 288:993–998.

    Article  Google Scholar 

  • Olson GB (2001) Brains of steel: mind melding with materials. Int. J. Eng. Educ. 17(4–5):468–471.

    Google Scholar 

  • Panchal JH (2005) A framework for simulation-based integrated design of multiscale products and design processes, Ph.D. Dissertation, G.W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta,GA.

    Google Scholar 

  • Panchal JH, Choi H-J, Shepherd J, Allen JK, McDowell DL, Mistree F (2005) A strategy for simulation-based multiscale, multifunctional design of products and design processes. ASME Design Automation Conference, Long Beach, CA. Paper Number: DETC2005–85316.

    Google Scholar 

  • Panchal JH, Choi H-J, Allen JK, McDowell DL, Mistree F (2007) A systems-based approach for integrated design of materials, products and design process chains. J. Comput. Aided Mater. Des. 14(1):265–293.

    Article  Google Scholar 

  • Pollock TM, Allison J (2008) Integrated Computational Materials Engineering: A Transformational Discipline for Improved Competitiveness and National Security, Committee on Integrated Computational Materials Engineering, National Materials Advisory Board, National Research Council of the National Academies, ISBN 13:978-0-309-11999-3.

    Google Scholar 

  • Qu S, Shastry V, Curtin WA, Miller RE (2005) A finite-temperature dynamic coupled atomistic/discrete dislocation method. Model. Simul. Mater. Sci. Eng. 13(7):1101–1118.

    Article  Google Scholar 

  • Rafii-Tabar H, Hua L, Cross M (1998) A multi-scale atomistic-continuum modeling of crack propagation in a two-dimensional macroscopic plate. J. Phys. Condens. Matter 10(11):2375–2387.

    Article  Google Scholar 

  • Rudd RE, Broughton JQ (1998) Coarse-grained molecular dynamics and the atomic limit of finite elements. Phys. Rev. B 58(10):R5893–R5896.

    Article  Google Scholar 

  • Rudd RE, Broughton JQ (2000) Concurrent coupling of length scales in solid state systems. Phys. Status Solidi B 217(1):251–291.

    Article  Google Scholar 

  • Seepersad CC (2004) A robust topological preliminary design exploration method with materials design applications, Ph.D. Dissertation, G.W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta,GA.

    Google Scholar 

  • Seepersad CC, Dempsey BM, Allen JK, Mistree F, McDowell DL (2003) Design of multi-functional honeycomb materials. AIAA J. 42(5):1025–1033.

    Article  Google Scholar 

  • Seepersad CC, Fernandez MG, Panchal JH, Choi H-J, Allen JK, McDowell DL, Mistree F (2004) Foundations for a systems-based approach for materials design. 10th AIAA/ISSMO Multidisciplinary Analysis and Optimization Conference. Albany, NY: AIAA MAO: AIAA-2004–4300.

    Google Scholar 

  • Seepersad CC, Kumar RS, Allen JK, Mistree F, McDowell DL (2005) Multifunctional design of prismatic cellular materials. J. Comput. Aided Mater. Des. 11(2–3):163–181.

    Google Scholar 

  • Seepersad CC, Allen JK, McDowell DL, Mistree F (2008) Multifunctional topology design of cellular structures. J. Mech. Des. 130(3):031404–1–13.

    Google Scholar 

  • Shen C, Wang Y (2003) Modeling dislocation network and dislocation–precipitate interaction at mesoscopic scale using phase field method. Int. J. Multiscale Comput. Eng. 1(1):91–104.

    Article  Google Scholar 

  • Shenoy MM, Zhang J, McDowell DL (2007) Estimating fatigue sensitivity to polycrystalline Ni-base superalloy microstructures using a computational approach. Fatig. Fract. Eng. Mater. Struct. 30(10):889–904.

    Article  Google Scholar 

  • Shenoy M, Tjiptowidjojo Y, McDowell DL (2008) Microstructure-sensitive modeling of polycrystalline IN 100. Int. J. Plast. 24:1694–1730.

    Article  MATH  Google Scholar 

  • Shiari B, Miller RE, Curtin WA (2005) Coupled atomistic/discrete dislocation simulations of nanoindentation at finite temperature. ASME J. Eng. Mater. Technol. 127(4):358–368.

    Article  Google Scholar 

  • Shilkrot LE, Curtin WA, Miller RE (2002) A coupled atomistic/continuum model of defects in solids. J. Mech. Phys. Solids 50:2085–2106.

    Article  MATH  Google Scholar 

  • Shilkrot LE, Miller RE, Curtin WA (2004) Multiscale plasticity modeling: coupled atomistics and discrete dislocation mechanics. J. Mech. Phys. Solids 52:755–787.

    Article  MATH  MathSciNet  Google Scholar 

  • Shu C, Rajagopalan A, Ki X, Rajan K (2003) Combinatorial materials design through database science. In: Materials Research Society Symposium– Proceedings, vol 804, Combinatorial and Artificial Intelligence Methods in Materials Science II:333–341.

    Google Scholar 

  • Taguchi G (1993) Taguchi on Robust Technology Development: Bringing Quality Engineering Upstream; ASME Press, NewYork.

    Google Scholar 

  • Vernerey F, Liu WK, Moran B (2007) Multi-scale micromorphic theory for hierarchical materials. J. Mech. Phys. Solids 55(12):2603–2651.

    Article  MATH  MathSciNet  Google Scholar 

  • Wang A-J, Kumar RS, Shenoy MM, McDowell DL (2006) Microstructure-based multiscale constitutive modeling of γ−γ nickel-base superalloys. Int. J. Multiscale Comput. Eng. 4(5–6):663–692.

    Article  Google Scholar 

  • Wang YU, Jin YM, Cuitiño AM, Khachaturyan AG (2001) Nanoscale phase field microelasticity theory of dislocations: model and 3D simulations. Acta Mater. 49(10):1847–1857.

    Article  Google Scholar 

  • Warner DH, Sansoz F, Molinari JF (2006) Atomistic based continuum investigation of plastic deformation in nanocrystalline copper. Int. J. Plast. 22:754–774.

    Article  MATH  Google Scholar 

  • Weinan E, Huang Z (2001) Matching conditions in atomistic-continuum modeling of materials Phys. Rev. Lett. 8713(13):135501.

    Google Scholar 

  • Zbib HM, de la Rubia TD (2002) A multiscale model of plasticity. Int. J. Plast. 18(9):1133–1163.

    Article  MATH  Google Scholar 

  • Zbib HM, de la Rubia TD, Bulatov V (2002) A multiscale model of plasticity based on discrete dislocation dynamics. ASME J. Eng. Mater. Technol. 124(1):78–87.

    Article  Google Scholar 

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Acknowledgments

The coauthors are grateful for funding that supported their collaboration in the DARPA AIM program (Dr. Leo Christodoulou, monitor). DLM also wishes to acknowledge support from the DARPA Synthetic Multifunctional Materials Program (Dr. Leo Christodoulou, monitor), the Center for Computational Materials Design (CCMD), a NSF I/UCRC jointly founded by Penn State and Georgia Tech (DLM Co-Director), http://www.ccmd.psu.edu/, as well as support from DARPA/P&W Prognosis (Dr. Leo Christodoulou, DARPA and Dr. Robert Grelotti, P&W, monitors), and ONR D3D tools programs (Dr. Julie Christodoulou, government prime, with Drs.G.B. Olson and H. Jou at QuesTek as monitors). Dr. McDowell especially wishes to thank his many Georgia Tech colleagues (Systems Realization Laboratory faculty Professors F. Mistree and J.K. Allen, and former co-advised graduate students in materials design C.C. Seepersad, H.-J. Choi, and J.H. Panchal) for collaborating to develop first generation robust materials design concepts such as Type III robust design and IDEM reviewed in this chapter.

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McDowell, D.L., Backman, D. (2011). Simulation-Assisted Design and Accelerated Insertion of Materials. In: Ghosh, S., Dimiduk, D. (eds) Computational Methods for Microstructure-Property Relationships. Springer, Boston, MA. https://doi.org/10.1007/978-1-4419-0643-4_17

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