Abstract
This case study paper presents the origins, philosophy, organization, development, and contributions of the joint Penn State-Georgia Tech Center for Computational Materials Design (CCMD), a NSF Industry/University Cooperative Research Center (I/UCRC) founded in 2005. As a predecessor of and catalyst for Integrated Computational Materials Engineering (ICME), the CCMD served as a basis for coupling industry, academia, and government in advancing the state of computational materials science and mechanics across a portfolio of process-structure-property-performance relations, with emphasis on education and training of the future workforce in computational materials design.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 409-428 |
| Number of pages | 20 |
| Journal | Integrating Materials and Manufacturing Innovation |
| Volume | 3 |
| Issue number | 1 |
| DOIs | |
| State | Published - Dec 1 2014 |
All Science Journal Classification (ASJC) codes
- Industrial and Manufacturing Engineering
- Materials Science(all)
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The Penn State-Georgia Tech CCMD : ushering in the ICME Era. / Liu, Zi Kui; McDowell, David L.
In: Integrating Materials and Manufacturing Innovation, Vol. 3, No. 1, 01.12.2014, p. 409-428.Research output: Contribution to journal › Article › peer-review
TY - JOUR
T1 - The Penn State-Georgia Tech CCMD
T2 - ushering in the ICME Era
AU - Liu, Zi Kui
AU - McDowell, David L.
N1 - Funding Information: The authors are grateful for the long-term support of the NSF Industry/University Cooperative Research Center for Computational Materials Design (CCMD), including dues contributions of CCMD members, through grants IIP-0433033 (Penn State), IIP-0541674 (Penn State) and IIP-541678 (Georgia Tech) from 2005?2010, and IIP-1034965 (Penn State) and IIP-1034968 (Georgia Tech) from 2010 to 2013. The authors would like to thank our collaborators at Penn State and Georgia Tech for their enthusiastic and innovative contributions to CCMD projects and meetings over the years, including Co-PIs of the CCMD planning, phase I, and phase II proposals (Long-Qing Chen, Qiang Du, James Kubicki, Evangelos Manias, Padma Raghavan, and Jorge Sofo at Penn State, and Hamid Garmestani, Farrokh Mistree, Richard Neu, and Min Zhou at Georgia Tech), various additional Penn State and Georgia Tech faculty involved in CCMD proposals and projects, and students who conducted research with CCMD support. ZKL also acknowledges Penn State for further reduced overhead rate and Penn State MRI (Materials Research Institute) that provided partial support of the CCMD administrative staff. DLM also acknowledges the support of the Carter N. Paden, Jr. Distinguished Chair in Metals Processing. Any opinions, findings, and conclusions or recommendations expressed in this publication are those of the authors and do not necessarily reflect the views of the NSF, Penn State, or Georgia Tech. Funding Information: The mission and vision of the CCMD remained consistent over its entire duration of NSF funding: Mission: Educate the next generation of scientists and engineers with a broad, industrially relevant perspective on engineering research and practice. Vision: To be recognized as the premier entity for collaborative activities in computational materials design among universities, industries and government laboratories. The intellectual merit of the CCMD was based on the integration of multiscale, interdisciplinary computational expertise at Penn State and Georgia Tech, ranging from atomistic calculations to continuum phase-field, finite element, and statistical continuum microstructure-property modeling with interfaces between engineering systems design, information technology, and physics-based simulation of process-structure and structure-property relations of materials. Details of membership and research projects are herein protected from disclosure owing to the terms of the Memorandum of Agreement (MOA). Suffice it to say that the CCMD provided leadership in articulating the importance of integrated design of materials and products to industry and the broad profession of materials engineering and developed a significant body of new methods for estimating structure and corresponding properties/responses based on first-principles, atomistic, phase-field, and finite element strategies. Moreover, a component of phase I contributions added value to algorithms for concurrent design of components and materials and decision-based design methods. Tools and methods explored by the CCMD included first-principles calculations, CALPHAD, phase-field, crystal plasticity, molecular dynamics, cohesive finite element methods, homogenization, and systems integration and design tools. Materials systems addressed include Al, Ni, Ti, Mg, and Nb alloys, as well as steels. Professor Zi-Kui Liu at Penn State served as CCMD Director and was responsible for center activities. He managed membership dues contributions and allocations to funded projects at both Penn State and Georgia Tech, based on input from the Member Advisory Board (MAB) management team, and tracked status of dues collections and new member recruiting, assisted by Center Manager at Penn State, Sandy Watson. In addition to communication among PIs at both universities, students, members, and potential members, Penn State maintained the CCMD website ( http://www.ccmd.psu.edu/ ). Professor Dave McDowell served as Co-Director of the CCMD and directed the Georgia Tech site. He collaborated closely with Professor Liu in all aspects of assessing progress on projects, developing and pursuing the vision for the CCMD, member recruiting, retention, planning meetings, interactions, and monitoring mentoring relationships that members offer to CCMD-supported students and was assisted at Georgia Tech by Cecelia Jones in organizing annual CCMD meetings in Atlanta. The management structure of the CCMD is shown in Figure 3 . The CCMD had a MAB, in lieu of the Industry Advisory Board (IAB) label used by many I/UCRCs, comprised of one representative per member organization, with different numbers of votes for full and associate members. The CCMD management team was comprised of the CCMD Director, Co-Director, MAB Chair and Vice-Chair, and members for the respective University Policy Committees (Penn State and Georgia Tech administrative representatives). The independent Center Evaluator applied online assessment tools (‘Level of Interest and Feedback Evaluation’ forms) at every CCMD meeting for each project presented, attended closed MAB meetings, provided liaison with members to discuss any concerns with CCMD management or policies, and administered annual member and faculty surveys to acquire feedback regarding the overall progress of the Center. Faculty, students, and postdocs at both universities interfaced with the MAB, Center Evaluator, and CCMD Management Team, as shown in Figure 3 . Figure 3 Management structure of the CCMD. The CCMD represented a ground-breaking effort to instill the culture shift associated with ICME, viewing materials design as an integral part of multidisciplinary engineering systems design. Both Professors Liu and McDowell maintained heavy involvement in external workshops and conference presentations, often presented jointly, to publicize the ICME-oriented perspective of the CCMD and the field of computational materials design to the external community [ 15 ]-[ 28 ]. With The Minerals, Metals, and Materials Society (TMS) as a partner organization, CCMD management was intimately involved with offering presentations and workshops at TMS meetings. Development of partnerships among industry, academia, and government laboratories was emphasized through: Educating future generations of scientists and engineers in ICME/MGI pertinent research themes; Improving the intellectual capacity of the workforce through industrial participation, high-quality research projects in computational materials science and materials design; Promoting research programs of interest to both industry and academia; Enhancing the infrastructure of computational materials research in the nation; and Exploring and extending physics-based simulations of process-structure and structure-property relations of materials. Working with CCMD membership, final forms of its MOA and Bylaws were established during the early years of the CCMD. The MOA addressed center objectives, member advisory board, reports including invention disclosures and patent protection and patent rights, royalties derived from licensing, rights in software, data, and publications, confidential communications, publicity, supersedure, representation, termination, indemnity, satellite sites, and warranty disclaimer. The CCMD Bylaws governed the operation of the Center, including membership qualification, privilege, benefits, revocation, and costs, and procedures for proposal voting, project funding, and project reporting. The CCMD established policies in its MOA for sharing intellectual property developed by funded projects among center members and has successfully implemented such sharing via license agreements. These policies have served the CCMD well in terms of intellectual property policies in accordance with the Bayh-Dole Act, as policies for distribution of software and codes developed in the CCMD are clearly set forth that permit non-exclusive, royalty-free licenses for center members and the possibility of exclusive, royalty-bearing licenses. Although provision for patents was made available as part of the MOA to membership, no such patents were pursued, as is typical for I/UCRCs, and the CCMD effectively operated as a pre-competitive research consortium. Industry and national laboratory member dues provided the primary financial resources for the CCMD. The CCMD maintained a two-tiered membership structure, $40 K (phase I)/$48 K (phase II) per year for full members and $15 K (phase I)/$18 K (phase II) per year for associate (SBIR eligible small company) members. A very strong incentive for members to join the CCMD was provided by the NSF stipulation that the universities should charge only 10% F&A (overhead) on research projects funded by member dues (Penn State provided further cost sharing with additional overhead reductions). Annual NSF funding of the CCMD was used to partially offset administrative operations (Penn State MRI provided additional support annually). A significant fraction of NSF funding was used to support the Independent NSF Center Evaluator, who served a role as liaison between center membership, leadership, and the NSF, particularly during phase II in which the full cost for such compensation was covered by Penn State, consisting of more than half of the NSF support provided. Clearly, the level of per project funding was sufficient to support the primary objective of preparing the future workforce in computational materials design, creating an interface between students and postdocs and stakeholder companies and laboratories interested in ICME. During this period, the CCMD was arguably well ahead of the curve in producing such students relative to other academic programs, with 41 graduate students and postdoctoral fellows fully or partially supported. One student was supported by a DoD laboratory internship through completion of his doctoral degree in summer 2010, more than 2 years beyond the end of the formal CCMD funding. A number of students obtained summer internships at member organizations over the years. Important goals for student development were set as follows: Leadership experience: Introduction to industry applications Participation and presentations at bi-annual reviews and meetings Competition among students for R&D funding and communicating ideas Group/team work - collaborate on and between projects Networking: Networking and contacts with industry, academic, and government members Guidance and direction via interaction with industry, university, and government Lab tours and workshops - communicate with visitors/members Industry experience: Exposure to industry applications and culture - budgets, timelines, competitors, IP Research proposals - how to develop ‘fundable’ ideas Feedback from industry sponsors - learn what is important to industry Mentoring - project and career guidance Internship and employment opportunities CCMD meetings, available for participation only by members and potential members as per NSF I/UCRC guidelines, were held twice per year for 1.5 days each, including a mid-February meeting at Georgia Tech and a mid-August meeting at Penn State. Prior to each August meeting, project ideas were solicited from members, with sufficient lead time for faculty to prepare proposals. These proposals were distributed to members approximately 2 to 4 weeks before the meeting and were presented by faculty at the meeting. Thereafter, the projects were discussed at length and ranked by members. Based on this input, new projects were then finalized in the following 1 to 2 months by the Chair and Vice-Chair of the Member Advisory Board and CCMD Director and Co-Director, taking into account balance of the portfolio shown in Figure 4 , as well as distribution between Penn State and Georgia Tech sites in accordance with attribution of membership dues recruiting. In addition, several industry members hosted the CCMD meetings. The typical agenda for the August meetings consisted of presenting proposals for the next round of funded projects in response to member-developed initiatives offered in late spring or early summer of each year. The February meetings at Georgia Tech focused on student presentations of progress on active CCMD projects, receiving guidance and feedback for the next 6 months. Poster sessions and workshops were commonly held 1 day in advance of each meeting, affording members an opportunity to delve into greater detail and learn modeling principles, interface with CCMD software and algorithms, and explore applicability to their organizations. Figure 4 Four foundational areas of projects to support the CCMD vision. Integrating the design of materials and products, the basis of ICME. At any point in time, given the membership levels, approximately ten projects were underway simultaneously. Projects were configured for a 2-year period, with an option to apply for renewal that was encouraged only for projects receiving strong support and feedback from membership. Projects in phase I focused on filling out a balanced portfolio of research and development in the four foundational elements shown in Figure 4 . Materials of focus in phase I included FCC Al and Ni-base alloys, HCP Mg and Ti-alloys, steels, ceramics/oxides, and polymers. Based on feedback from the Member Advisory Board in 2008, monthly web meetings were organized with presentations for projects led by supported graduate students and postdocs. In addition to monthly web-based presentations by students, mentor-led meetings were organized by supported students. Project mentors from the CCMD membership offered guidance through the year and in some cases provided additional support for on-site student internships. During phases I and II, a total of 38 CCMD projects were executed. In addition to the associated tools and methods, member benefits from CCMD projects included: Active interactions with many faculty members with different expertise Influence on pre-competitive CCMD projects Contributions to education through mentoring projects Networking with other CCMD members The business model for flow of value from CCMD efforts in developing novel modeling and simulation tools to enable computational materials design is shown in Figure 5 . It served as the approach for transition from basic cross-cutting research in the CCMD to applications involving specific alloy systems or other materials of proprietary interest to members. CCMD projects supported innovative, publishable basic research that fostered development of graduate students, while the transition to industry-specific applications was funneled downstream into internships, active mentoring roles, and additional research contracts between CCMD members and Penn State or Georgia Tech faculty. Figure 5 Flow of value offered by CCMD projects. Risk is reduced over time by virtue of enhanced modeling and simulation tools and methods. The primary research findings were summarized in the project deliverables report submitted with each annual report. The members-only portion of the CCMD website ( http://www.ccmd.psu.edu/ ) posted project quarterly reports and presentations, papers, the project final report, project deliverables, and associated documentation, providing ease of access for members. Moreover, updated quad charts were provided for each project to assist members in communicating relevance of CCMD accomplishments and deliverables within their organizations. In addition to Center memberships, TMS joined as a partner organization of the CCMD in 2006, with an agreement to publicize the CCMD and host workshops. The CCMD co-organized the annual ASM-TMS Symposium on Computational Materials Design in 2007, held at GE Global Research Center. A workshop, ‘Center for Computational Materials Design: Experiences & Perspectives Workshop’, was held in 2009 at the Materials Science and Technology (MS&T) conference with partial support from Office of International Business Development, Department of Community & Economic Development, Pennsylvania's Center for Trade Development. The CCMD contributed significantly to establishing the annual symposium at the MS&T conference: Phase Stability, Diffusion Kinetics, and Their Applications (PSDK), which was initiated in 2006. In May 2007, the CCMD teamed with the Center for Dielectric Study (CDS) at Penn State to submit a successful proposal on ‘Computational Modeling of Defects and Minor Chemical Additives in Functional Materials’ to the TIE program at NSF, which sought to link efforts of multiple I/UCRCs. This work focused on the thermodynamics and defects formation in perovskites, starting from the prediction of properties of constituent pure element and binary systems such as Ti, TiO 2 , and PbTiO 3 . A 2-year NSF supplement funding project IIP-0823907, Fundamental Supplement Proposal: Bridging First-principles and Molecular Dynamics Methods to Support Alloy Design in the CCMD , was funded from 2008 to 2010. Investigators included D.L. McDowell, T. Zhu, and K. Jacob from Georgia Tech and Z.-K. Liu and V. Crespi from Penn State. By definition, simulation-based materials design requires computational exploration of new materials that have not previously been envisioned or developed. This necessitates the use of first-principles and atomistic simulations to estimate fundamental properties of crystals and phases, thereby facilitating consideration in design. From 2010 to 2013 in phase II, the CCMD focused more on interfaces between phases in addition to fundamental phase properties, congruent with the phase II vision shown in Figure 6 outlined in the renewal proposal. Specific additional gaps addressed in phase II of the CCMD are outlined in the vision shown in Figure 6 : Linkage of first-principles calculations to higher scales of hierarchy in structure-property simulations, e.g., linking Penn State models, codes, and expertise in the former to Georgia Tech models, codes, and expertise in the latter. Mapping modeling, simulation, and design tools developed within the CCMD to various material classes and application domains. Materials processing experiments and simulations. Figure 6 Phase II vision of the CCMD, bridging the ‘missing mesoscale’. The CCMD made key advances in setting the tone for collaboration and future workforce training that addressed the academic-industry-government cultural paradigm shift towards computationally assisted materials design and development associated with ICME [ 1 ] and the more recently framed MGI [ 14 ]. In addition to research, outreach was an important element of CCMD operations. In 2007, the CCMD participated in the Women in Science and Engineering Research (WISER) program at Penn State. In this program, female freshmen start their research activities in their second semester at Penn State. The CCMD also explored various NSF supplementary support including Research Experience for Undergraduates (REU), Research Experience for Teachers (RET), and Research Experience for Veterans (REV). In one exemplary success story from the RET program, a math teacher and a group of students from local high school near Penn State worked with faculty and graduate students of the CCMD for several years on several projects related to data analysis and geometry. The math teacher and his students participated and presented their posters at CCMD meetings. The REU/RET/REV and WISER programs at Penn State were complemented with programs at Georgia Tech, including the NSF-funded Summer Undergraduate Research Fellowship (SURF) program and the Georgia Industrial Fellowship for Teachers (GIFT) program, which coordinates recruitment of high school STEM teachers for summer positions in research laboratories. Funding Information: The authors are grateful for the long-term support of the NSF Industry/University Cooperative Research Center for Computational Materials Design (CCMD), including dues contributions of CCMD members, through grants IIP-0433033 (Penn State), IIP-0541674 (Penn State) and IIP-541678 (Georgia Tech) from 2005–2010, and IIP-1034965 (Penn State) and IIP-1034968 (Georgia Tech) from 2010 to 2013. The authors would like to thank our collaborators at Penn State and Georgia Tech for their enthusiastic and innovative contributions to CCMD projects and meetings over the years, including Co-PIs of the CCMD planning, phase I, and phase II proposals (Long-Qing Chen, Qiang Du, James Kubicki, Evangelos Manias, Padma Raghavan, and Jorge Sofo at Penn State, and Hamid Garmestani, Farrokh Mistree, Richard Neu, and Min Zhou at Georgia Tech), various additional Penn State and Georgia Tech faculty involved in CCMD proposals and projects, and students who conducted research with CCMD support. ZKL also acknowledges Penn State for further reduced overhead rate and Penn State MRI (Materials Research Institute) that provided partial support of the CCMD administrative staff. DLM also acknowledges the support of the Carter N. Paden, Jr. Distinguished Chair in Metals Processing. Any opinions, findings, and conclusions or recommendations expressed in this publication are those of the authors and do not necessarily reflect the views of the NSF, Penn State, or Georgia Tech. Publisher Copyright: © 2014, Liu and McDowell; licensee Springer.
PY - 2014/12/1
Y1 - 2014/12/1
N2 - This case study paper presents the origins, philosophy, organization, development, and contributions of the joint Penn State-Georgia Tech Center for Computational Materials Design (CCMD), a NSF Industry/University Cooperative Research Center (I/UCRC) founded in 2005. As a predecessor of and catalyst for Integrated Computational Materials Engineering (ICME), the CCMD served as a basis for coupling industry, academia, and government in advancing the state of computational materials science and mechanics across a portfolio of process-structure-property-performance relations, with emphasis on education and training of the future workforce in computational materials design.
AB - This case study paper presents the origins, philosophy, organization, development, and contributions of the joint Penn State-Georgia Tech Center for Computational Materials Design (CCMD), a NSF Industry/University Cooperative Research Center (I/UCRC) founded in 2005. As a predecessor of and catalyst for Integrated Computational Materials Engineering (ICME), the CCMD served as a basis for coupling industry, academia, and government in advancing the state of computational materials science and mechanics across a portfolio of process-structure-property-performance relations, with emphasis on education and training of the future workforce in computational materials design.
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U2 - 10.1186/s40192-014-0028-2
DO - 10.1186/s40192-014-0028-2
M3 - Article
AN - SCOPUS:85017496526
VL - 3
SP - 409
EP - 428
JO - Integrating Materials and Manufacturing Innovation
JF - Integrating Materials and Manufacturing Innovation
SN - 2193-9764
IS - 1
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