Final Report Mg Science & Technology Workshop Fundamental Research Issues Held May 19-20, 2011 Arlington, va by



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Integrated Computational Materials Engineering (ICME)


Many of the individual topics above mentioned the need for a more developed modeling capability. The following recommendations reiterate some of those, but also include the implicit recommendation that an integrated approach, which has come to be known as ICME is meritorious. The ICME approach, as described in a recent National Research Council document has a number of ingredients which distinguish it, for example, from a stand-alone structure-property modeling effort. The approach seeks to promote competitiveness through the rapid insertion of materials innovations into industrial product design. Because there is not a great deal of experience-based empirical knowledge in industry, Mg is viewed as ripe to benefit from an ICME-based approach.

The ICME paradigm involves integration of “materials information” – whether digital data or computational models – into product performance analysis and manufacturing process simulation tools with the goal of promoting more rapid conversion of science-based information into viable engineering tools. Product design, process optimization, and material selection all need to be more closely married in order to develop the optimal product. It is generally recognized that the success of the ICME approach will required coordinated and sustained funding.

While the ICME approach offers a compelling framework, its application still requires a great deal of development work. Isolated researchers (in both academia and industry) will not quickly address these issues. Some feel that advancing the ICME approach will require focused, small team efforts targeting individual tough problems. Enlightened leadership will be required at the research team level as well as from the funding agencies. There are a number of successful demonstrations of modeling a property (in the spirit of the ICME approach) available in the literature. The development of a more comprehensive ICME capability would offer an important outlet and end use for the scientific understanding developed in traditional fundamental projects. In addition to the uses of ICME tools for engineering and alloy design, there are important scientific synergies to be gained by integrating fundamental research projects into an ICME framework.

A high-risk, high-payoff goal would be to develop an integrated composition-processing-microstructure-property modeling approach that would enable alloy optimization for a range of properties, within the next 5-10 years. If we could develop sound, physics-based models for the various properties of interest, more rapid alloy design and materials insertion into commercial applications would become a reality. The potential of Mg alloys to contribute substantially to the light weighting of a variety of transportation systems is great. However, the present knowledge base in the target application industries is limited. Providing them with ICME tools would greatly reduce reluctance on the part of design engineers to employ “unknown” solutions.

The development of an ICME framework and capability for magnesium alloys would provide a means to conduct computationally the quantitative tradeoffs (between processing routes, alloying additions and properties) required to accelerate alloy design for complex engineering applications. In the context of an NSF program on Mg that explicitly includes ICME, there was discussion that novel funding mechanisms would be required to ensure that integration of the efforts of multiple PIs is accomplished. This could take the form of a call for one or more Focused Research Groups or proposals that explicitly linked PIs to efforts within industrial firms developing ICME capabilities (i.e. ICME GOALI proposals).

As the workshop proceeded, it became clear that many of the participants were not aware of what ICME meant as the acronym was frequently used as a placeholder for computational modeling. In fact, there was significant discussion over the terms “multi-scale” and “multi-temporal” modeling and some dispute over whether it was appropriate to use these terms as synonymous with ICME. Despite individual opinions, there was agreement that the following modeling needs and approaches merit further investigation.



More predictive capability for precipitation in Mg systems: For example, ab initio combined with phase field has been demonstrated as useful in modeling the processing of Al alloys and should be applied to Mg-based systems.  However, there were cautionary notes expressed about the ability of the models to predict certain important quantities and one should expect to have to measure certain aspects and impose them on the meso-scale models. One example concerns atomistic models, we do not have a single Mg embedded atom method (EAM) potential that is accepted by the community for predicting the structure and kinetics of both dislocations and twinning.

Thermomechanical process (TMP) modeling: There is plenty of evidence that microstructure (including texture, microtexture) is critical such that controlling it requires modeling of thermomechanical processing (TMP).  We need to understand how the various deformation mechanisms compete and especially how recrystallization nucleates and grows; again nucleation of damage (voiding, cracking) will probably have to be imposed on the models.  We need to model both the processing and the deformation involved in properties such as fatigue.  Such modeling may well have to include multiple scales such as continuum mechanics and dislocation dynamics.  Particles affect many of these processes (e.g. recrystallization).  Even before one can start a TMP model, one needs to model the solidification process so that, for example, one can quantify segregation of solutes. Obviously, these issues were mentioned in great detail earlier in the report. However, repetition should serve to emphasize their importance. In the context of development of an ICME capability for Mg, an important element of such developments is ensuring that the individual research activities are sufficient to provide a continuous stream of information in the form of constitutive and microstructural evolution models going from casting through wrought processing and heat treating and leading to models for predicting properties.

Experimental Validation: Validation of modeling is,an important issue.  Some aspects of this are currently accessible.  Some, however, require 3D characterization, such as synchrotron-based methods, e.g. for solidification models or for plastic deformation models.  Also, there are only some aspects of microstructure that we know how to quantify (e.g. grain size) and plenty that we do not have robust tools for (e.g. grain shape). The ICME paradigm admits that models with sufficient fidelity do not exist to describe all the phenomena that must be described for complete process modeling. Therefore, implementation of an ICME capability requires state-of-the-art experimental capabilities to fill outstanding gaps with empirical relationships as well as providing validation of existing models.


Acknowledgements


The organizers would like to thank the NSF Grant #1121133, with primary support from the Division of Civil, Mechanical, and Manufacturing Innovation (CMMI); Materials and Surface Engineering (MSE) Program; Clark Cooper, Program Manager; and the Division of Materials Research (DMR); Metals and Metallic Nanostructures (MMN); Alan Ardell, Program Manager, for sponsoring this event, the participants (listed in Appendix C) for their active engagement, and the steering committee for fielding an unending list of questions. We would specifically like to thank the many participants and committee members who read and re-read the proposal and this report during the editing phase.

Appendix A: Workshop Schedule

May 19, 2011 Holiday Inn Arlington-Ballston, Arlington, VA


7:45 – 8:15 Ballston Room - Gathering and registration, light breakfast
8:15 – 8:30 Short Opening Remarks

  • Sean Agnew (Overview, Schedule)

  • Clark Cooper (NSF perspective)

  • Will Joost (DOE perspective)

8:30-12:15 State of the Art in Mg Alloy Science and Technology


8:30 ICME (John Allison, U Mich)

9:20 Casting, extrusion, rolling and international collaboration (Karl Kainer, Helmholz Center, Geestacht, Germany)
10:10 Coffee Break
10:20 Alloy design & Applications of modern hi-res probes (J.F. Nie, Monash U, Melbourne, Australia)

11:10 Coatings and Corrosion (McCune, retired Ford and Song , GM)
12:15 – 13:30 Lunch break
13:30 – 15:10 State of the Art in Mg Alloy Science and Technology
13:30 High strain rate performance (G.T. “Rusty” Gray, LANL)

14:20 Biomedical applications (Wim Sillekens, TNO, Netherlands)
15:15 Coffee Break
15:30 – 18:00 Breakout Session 1: commission (Eric Nyberg)
17:30 Breakout 1 group reports
19:00 – 20:30 Dinner and Stakeholder presentation, Arlington-Clarendon Room

May 20, 2011 – Holiday Inn Arlington-Ballston, Arlington, VA

8:00 – 8:30 Ballston Room, Gathering and registration, light breakfast
8:30 - 12:00 Focus Topics in Mg Alloys
8:30 Formability (Paul Krajewski, GM)

9:20 Crystal plasticity modeling and formability (Surya Kalidindi, Drexel)
10:10 Coffee Break
10:20 Ab initio modeling (Dallas Trinkle, UIUC)

11:10 Alloy Design - CALPHAD, texture (Alan Lou, GM)

12:00 – 13:15 Lunch


13:15 – 15:00 Breakout session 2: commission (Eric Nyberg)
14:45 Breakout 2 reports
15:15 Participant Coffee Break

(Steering committee to quickly meet to discuss wrap-up)


15:30 – 16:00 Closing remarks
16:00 Adjourn

Appendix B: Discussion Group Assignments



Thursday

  1. Integrated Computational Materials Engineering 1 (ICME1) (6)

    1. Leader – Tony Rollett

    2. Secretary – Dongwon Shin

    3. Participants –Ibrahim Karaman, Dallas Trinkle, Surya Kalidindi

  2. Characterization (8)

    1. Leader – J.F. Nie

    2. Secretary – Greg Rohrer

    3. Participants – Jim Fitz-Gerald, Yong-ho Sohn, Bin Li, Donald Stone, Cindy Byer, Benjamin Anglin

  3. High stain rate deformation (8)

    1. Leader – K.T. Ramesh

    2. Secretary – Suveen Mathaudhu

    3. Participants – Will Joost, Jian Wang, Bob McCune, Rusty Gray, Paul Krajewski, Neha Dixit

  4. Fatigue and fracture (8)

    1. Leader – Wayne Jones

    2. Secretary – Anna Xue

    3. Participants – John Allison, Mark Weaver, Somnath Ghosh, Rupalee Mulay, Donald Shih, Dean Paxton

  5. Casting (8)

    1. Leader - Tresa Pollock

    2. Secretary – Mike Dierks

    3. Participants – Karl Kainer, Anand Raghunathan, Eric Nyberg, Zhili Feng, Alan Luo, Vince Hammond

  6. Deformation processing – rolling and extrusion (8)

    1. Leader – Martyn Alderman

    2. Secretary – Warren Poole

    3. Participants – Wojtek Misiolek, Rad Radhakrishnan, Eric Taleff, Yuri Hovanski, Amanda Levinson, David Foley, Keith Wang

  7. Biomedical applications (6)

    1. Leader – Michelle Manuel

    2. Secretary – Wim Sillekens

    3. Participants – Guangling Song, Barb Shaw, Clark Cooper, Ray Decker

Friday

  1. Integrated Computational Materials Engineering 2 (ICME2) (8)

    1. Leader – John Allison

    2. Secretary – Rad Radhakrishnan

    3. Participants – Dallas Trinkle, Bin Li, Jian Wang, Somnath Ghosh, Yong-Ho Sohn, Ben Anglin

  2. Alloy development (8)

    1. Leader – Alan Luo

    2. Secretary – J.F. Nie

    3. Participants - Michelle Manuel, Tresa Pollock, Rupalee Mulay, Dongwon Shin, Anna Xue

  3. Formability (8)

    1. Leader – Eric Taleff

    2. Secretary – Eric Nyberg

    3. Participants – Paul Krajewski, Amanda Levinson, Warren Poole, Mark Weaver, Ibrahim Karaman

  4. Flammability, Aerospace, and Composites (8)

    1. Leader - Donald Shih

    2. Secretary – Martyn Alderman

    3. Participants - Ray Decker, Suveen Mathaudhu, Mike Dierks, David Foley, Karl Kainer, Wayne Jones

  5. Joining and Fastening and Multi-material Solutions (6)

    1. Leader – Dean Paxton

    2. Secretary – Zhili Feng

    3. Participants – Jim Fitz-Gerald, Vince Hammond, Yuri Hovanski, Keith Wang

  6. Corrosion and Coatings and Multi-material solutions (7)

    1. Leader – Barb Shaw

    2. Secretary – Robert McCune

    3. Participants – Guangling Song, Wim Sillekens, Clark Cooper, Karl Kainer, Will Joost

  7. Deformation and Fracture Mechanism (7)

    1. Leader – Surya Kalidindi

    2. Secretary – Bin Li

    3. Participants – Rusty Gray, Neha Dixit, Tony Rollett, Donald Stone, Cindy Byer


Appendix C: List of Participants and E-mails


Speakers

John Allison johnea@umich.edu

Jian-Feng Nie Jianfeng.Nie@monash.edu

Karl Kainer karl.kainer@hzg.de

Guangling Song Guangling.song@gm.com

Bob McCune robert.mccune@sbcglobal.net

“Rusty” Gray rusty@lanl.gov

Wim Sillekens wim.sillekens@tno.nl

Suveen Mathaudhu suveen.n.mathaudhu.civ@mail.mil

Paul Krajewski paul.e.krajewski@gm.com

Surya Kalidindi skalidin@coe.drexel.edu

Dallas Trinkle dtrinkle@illinois.edu

Alan Luo alan.luo@gm.com




Participants

Anna Xue anna.xue@usu.edu

Anand Raghunathan araghunathan@energetics.com

Bin Li binli@cavs.msstate.edu

Barbara Shaw bas13@psu.edu

Dean Paxton dean.paxton@pnl.gov

Zhili Feng fengz@ornl.gov

Greg Rohrer gr20@andrew.cmu.edu

Ibrahim Karaman ikaraman@tamu.edu

Wayne Jones jonesjwa@umich.edu

Jim Fitz-Gerald jmf8h@virginia.edu

Martyn Aldreman martyn.alderman@magnesium-elektron.com

Mike Dierks mdierks@spartanlmp.com

Michelle Manuel mmanuel@mse.ufl.edu

Mark Weaver mweaver@eng.ua.edu

“Rad” Radhakrishnan radhakrishnb@ornl.gov

Tony Rollett rollett@andrew.cmu.edu

Dongwon Shin shind@ornl.gov

Eric Taleff taleff@mail.utexas.edu

Vince Hammond vincent.h.hammond@us.army.mil

Warren Poole warren.poole@ubc.ca

“Wojtek” Misiolek wzm2@Lehigh.edu

Yongho Sohn ysohn@mail.ucf.edu

Yuri Hovanski yuri.hovanski@pnl.gov

Jian Wang wangj6@lanl.gov

Clark Cooper ccooper@nsf.gov

Will Joost William.Joost@ee.doe.gov

Donald Stone dsstone@wisc.edu

Somnath Ghosh sghosh20@jhu.edu

Qi Yang Qi.Yang@hap.com




Steering Committee

Sean Agnew sra4p@virginia.edu

Eric Nyberg eric.nyberg@pnl.gov

Tresa Pollock pollock@engineering.ucsb.edu

Ray Decker RDecker@Nanomag.us

Donald Shih donald.s.shih@boeing.com

*Bob Powell bob.r.powell@gm.com

*Rob Wagoner wagoner@matsceng.ohio-state.edu

* unable to attend workshop




Graduate Students:

Rupalee Mulay rpm8g@virginia.edu

Ben Anglin anglin.ben@gmail.com

David Foley tdfoley@tamu.edu

Amanda Levinson amanda.j.levinson@gmail.com

Neha Dixit dixitnehar@gmail.com

Cindy Byer cbyer1@jhu.edu



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