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NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF) (2023)

Chapter: 2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years

« Previous: 1 Introduction and Overview of the Materials Genome Initiative
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
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2

Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years

The White House’s Office of Science and Technology Policy launched the Materials Genome Initiative (MGI) in 2011 with the main goal to “discover, develop, manufacture, and deploy advanced materials at least twice as fast as possible today, and at a fraction of the cost.”1 In 2012, the National Science Foundation (NSF) launched the Designing Materials to Revolutionize and Engineer Our Future (DMREF) program, focused on addressing fundamental science challenges and developing the integration of theory, computation, and experiment to advance the goals of the MGI. Like other NSF programs, the DMREF program places substantial importance on workforce training and outreach. Over the first 10 years of the program, DMREF projects have resulted in the development of new computational methods and software, new materials databases and data management tools, new experimental methods, and the targeted design of new materials discovery.2 The program has evolved along with the progress in the field of advanced materials, adding additional focus on data science, interdisciplinary engagement, and collaborative interactions with other federal agencies. The core goals of the program have thus emerged as (1) discovery of new materials for various functional and structural applications; (2) development of new tools, techniques, and methodologies related

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1 See NSTC, 2011, “Materials Genome Initiative for Global Competitiveness,” White paper by the ad-hoc interagency Group on Advanced Materials, https://www.mgi.gov/sites/default/files/documents/materials_genome_initiative-final.pdf, accessed September 27, 2022.

2 See section “The Quality and Impact of DMREF Contributions” later in Chapter 2; see also the website for DMREF, dmref.org, accessed September 27, 2022.

Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
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to theory, simulations, and data science as well as experimental tools that allow for high-throughput synthesis, processing, and high-throughput characterization of structure and various functional properties; and (3) training of a new generation of materials scientists equipped with a broad set of experimental and computational tools that enable the materials discovery and development paradigm established by the MGI.

DMREF is structured as a “bottom-up” program in which small teams (typically 4–6 principal investigators [PIs]) propose specific projects that address MGI goals in general as well as specific points in the solicitation, and panels of reviewers recommend projects for funding. This process has the advantage of being open to original and transformative ideas and being able to favor high-quality fundamental science that may not have immediate payoffs.

EVOLUTION OF THE DMREF SOLICITATIONS

NSF’s DMREF solicitations started with a Dear Colleague Letter (DCL) for 2012,3 which laid out the goals of the DMREF program to support the MGI via NSF-wide crosscutting activities that accelerate materials discovery and development by building the fundamental knowledge base needed to progress toward designing and making a material with a specific and desired function or property from first principles. Proposals on advancing fundamental materials understanding across length and time scales were also encouraged, with the ultimate goal of enabling “control of material properties through design via the establishment of the interrelationships between constitution, processing, structure, properties, performance and process control.”4 While not required, proposals were encouraged to include collaboration with industry, national laboratories, engineering partners, and other organizations, as well as cross-disciplinary education activities and public outreach. A collaborative and synergistic approach among theory, computation, and experimentation was emphasized as key for success. The program was spearheaded by the Division of Materials Research (DMR) in the Directorate for Mathematical and Physical Sciences (MPS); and the Divisions of Civil, Mechanical, and Manufacturing Innovation (CMMI) and Chemical, Bioengineering, Environmental, and Transport Systems (CBET) in the Directorate for Engineering (ENG).

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3 NSF, 2011, “Dear Colleague Letter: Designing Materials to Revolutionize and Engineer Our Future (DMREF),” NSF 11-089, https://www.nsf.gov/pubs/2011/nsf11089/nsf11089.pdf.

4 NSF, 2011.

Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×

In the second and third years (2013, 2014)5,6 many more divisions participated in the DCL,7 which was supported by MPS, ENG, and the Directorate for Computer and Information Science and Engineering (CISE). Within MPS, the Division of Chemistry (CHE), DMR, and the Division of Mathematical Sciences (DMS) participated in DMREF. CMMI; the Division of Electrical, Communications and Cyber Systems (ECCS); and CBET in ENG also participated. Because all of the divisions of CISE were engaged in the DMREF initiative, a stronger emphasis was placed on data analytics tools and algorithms, as well as data infrastructure. Additionally, proposals were asked to provide enhanced data management plans (DMPs) that ensure transparency, data sharing, and open-source software. An accompanying DCL8 listed special topics of interest for proposals submitted to DMS. For the distribution of PI/co-PI affiliations for the 2012–2013 cohort, see Figure 2-1.

For 2015,9 the DCL transformed into a formal solicitation with a budget limit of $500,000–$1,500,000 over 3–4 years with 18–25 anticipated awards and $22,000,000 total funds. Additionally, a requirement of at least two senior personnel with complementary expertise was emphasized. In addition to DMS’s special interests, topics of interest to the Division of Advanced Cyberinfrastructure were also listed. For 2016,10 the estimated award size was increased to range from $750,000 to $1,600,000 with 20–25 anticipated awards and a total budget of $29,750,000. For 2017,11 proposals that aligned with material aspects of NSF’s Big Ideas12 were encouraged. It was also announced that the program would transition to a biennial timeline, with solicitations issued for odd years. Renewal proposals were required to provide a clear explanation of how the fundamental scientific or engineering research was accelerating materials discovery and development, and a detailed

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5 See NSF, 2012, “Dear Colleague Letter: Designing Materials to Revolutionize and Engineer Our Future (DMREF),” NSF 13-025, https://www.nsf.gov/pubs/2013/nsf13025/nsf13025.jsp, accessed February 14, 2022.

6 See NSF, 2013, “Dear Colleague Letter: Designing Materials to Revolutionize and Engineer Our Future (DMREF),” NSF 14-020, https://www.nsf.gov/pubs/2014/nsf14020/nsf14020.jsp, accessed February 14, 2022.

7 In 2012 DMR, CMMI, and CBET participated, in 2013 and 2014 it was DMR, CHE, DMS, CMMI, CBET, ECCS, and all of the divisions in CISE.

8 NSF, n.d., “Dear Colleague Letter: DMREF Proposals to the Division of Mathematical Sciences in Fiscal Year 2013,” NSF 13-026, https://www.nsf.gov/pubs/2013/nsf13026/nsf13026.jsp, accessed February 14, 2022.

9 NSF, 2014, “Designing Materials to Revolutionize and Engineer Our Future (DMREF),” Program Solicitation NSF 14-591, https://www.nsf.gov/pubs/2014/nsf14591/nsf14591.htm.

10 NSF, 2015, “Designing Materials to Revolutionize and Engineer Our Future (DMREF),” Program Solicitation NSF 15-608, https://www.nsf.gov/pubs/2015/nsf15608/nsf15608.htm.

11 NSF, 2016, “Designing Materials to Revolutionize and Engineer Our Future (DMREF),” Program Solicitation NSF 16-613, https://www.nsf.gov/pubs/2016/nsf16613/nsf16613.htm.

12 The website for NSF’s Big Ideas is https://www.nsf.gov/news/special_reports/big_ideas, accessed February 14, 2022.

Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×

vision for advancement along the materials development continuum (see Figure 1-2) toward eventual deployment.

For 2019,13 four strategic potential application areas were prioritized: synthetic materials biology, structural materials under extreme conditions, recyclable plastics and alternative materials for sustainable development, and robotic materials. All awards were changed to a duration of 4 years, with ranges from $1,000,000 to $1,750,000 owing to the switch to biennial timelines. An opportunity for PIs to receive Google Cloud credits ($8,000–$20,000) was also added. Emphasis was placed on the development of a comprehensive DMP, including an explicit statement of which open-source license(s) and repositories, if applicable, would be used. CHE did not participate in this cycle.

For 2021,14 the Air Force Research Laboratory (AFRL), including the Materials and Manufacturing Directorate and the Air Force Office of Scientific Research,

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FIGURE 2-1 Principal investigator (PI)/co-PI affiliations for the 2012–2013 cohort. Order from largest to smallest percentage: Materials Science and Engineering; Chemistry and Chemical Engineering; Physics; Civil, Industrial, Mechanical, Nuclear, and Geo Engineering; Mathematics, Computer Science, and Electrical Engineering; Biology and Medicine.
SOURCE: National Science Foundation (NSF) Division of Material Research. Courtesy of P.M. Anderson and K.D. Wilson, NSF staff.

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13 NSF, 2019, “Designing Materials to Revolutionize and Engineer Our Future (DMREF),” Program Solicitation NSF 19-516, https://www.nsf.gov/pubs/2019/nsf19516/nsf19516.htm.

14 NSF, 2021, “Designing Materials to Revolutionize and Engineer Our Future (DMREF),” Program Solicitation NSF 21-522, https://www.nsf.gov/pubs/2021/nsf21522/nsf21522.htm.

Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×

joined the effort as sponsors and research partners (see Box 2-1). CHE returned, but the Division of Computing and Communication Foundations did not participate in 2021. Specific topics of interest to the Division of Information and Intelligent Systems, the Office of Advanced Cyberinfrastructure, AFRL, and the Air Force Office of Scientific Research were highlighted. Overall, no strategic priority areas were issued for this solicitation; however, proposals were asked to “consider the feasibility of deployment of new materials and address the scientific questions relevant to their processing and manufacture”15 if appropriate. DMP instructions were strengthened to emphasize that digital data be findable, accessible, interoperable, and reusable (FAIR), and review guidance on evaluating the DMP was added. Cloud access resources supported by NSF could be requested, and the award size was increased to range from $1,200,000 to $1,800,000 with 25 anticipated awards totaling $40 million. For the distribution of PI/co-PI affiliations for the 2020–2022 cohort, see Figure 2-2.

THE QUALITY AND IMPACT OF DMREF CONTRIBUTIONS

The committee examined the quality and impact of DMREF contributions by exploring DMREF projects that exemplify different types of impact. These examples are drawn from the research highlights provided by DMREF teams to NSF and from the project outcome reports of completed projects. Since the impact of fundamental research takes time to become apparent, the committee focused on the projects funded in 2012 and 2013. The committee emphasizes that what follows does not represent a ranking of the projects, which was beyond its scope, and that many projects not included in the discussion would be worthy of being featured.16

A common paradigm for DMREF projects has been the development of a database of simulation results using high-throughput methods, often complemented by experimental data, which is then the basis of a search for a new material with targeted properties. For example, in Grant 1729297,17 the HybriD3 database collects data on the crystal and electronic structures of organic-inorganic hybrid perovskites, and aims to identify new materials for light-emitting diodes that will

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15 See NSF, 2021.

16 Research highlights can be found at DMREF, “Research Highlights,” https://dmref.org/research/research/index, and project outcome reports can be found at NSF, “Awards Simple Search,” https://nsf.gov/awardsearch by searching on the specific grant numbers, both accessed September 27, 2022. For information about noteworthy projects not discussed in this report, see NSF, “Designing Materials for Revolutionize and Engineering,” https://www.nsf.gov/mps/dmr/highlights/highlights2021/dmref.jsp and https://www.nsf.gov/mps/dmr/highlights/highlights2020/dmref.jsp, both accessed September 27, 2022.

17 You can search on the grant at DMREF, “Projects,” https://dmref.org/projects (accessed September 29, 2022), and learn more about the specifics of the project.

Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
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FIGURE 2-2 Principal investigator (PI)/co-PI affiliations for the 2020–2022 cohort. Order from largest to smallest percentage: Chemistry and Chemical Engineering; Materials Science and Engineering; Civil, Industrial, Mechanical, Nuclear, and Geo Engineering; Physics; Mathematics, Computer Science, and Electrical Engineering; Biology and Medicine.
SOURCE: National Science Foundation (NSF) Division of Material Research. Courtesy of P.M. Anderson and K.D. Wilson, NSF staff.

enable researchers to create energy-efficient lighting and cost-effective manufacturing techniques. Using this database, the researchers discovered a hybrid perovskite that superfluoresces, a collective light-emitting behavior that has been seen in other systems only at very low temperatures.18

In Grant 1234161, “Programmable Peptide-based Hybrid Materials,”19 computational methods were developed and applied to design short (30 amino acid) peptides from scratch that fold to well-formed structures and spontaneously self-

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18 Ibid.

19 H.V. Zhang, F. Polzer, M.J. Haider, et al., 2016, “Computationally Designed Peptides for Self-Assembly of Nanostructured Lattices,” Science Advances 2(9), https://doi.org/10.1126/sciadv.16003.

Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×

assemble into regular lattices. Results were validated by the experimental synthesis of characterization of candidate structures by a team of researchers with complementary expertise in theoretical chemistry, peptide synthesis, and nanostructure characterization.

In Collaborative Grants 1729420 and 1729787, new quasi-binary transition-metal two-dimensional dichalcogenides (TMDC) were identified through an integrated theory-experiment approach. First-principles calculations were used to generate temperature-composition stability maps, from which 12 stable quasi-binary TMDC alloys were selected, synthesized, exfoliated into 2D structure, and tested for performance as electrocatalysts in Li-air batteries and for the reduction of carbon dioxide.

In Grant 1435910, “PDF in the Cloud”20 was developed as a cloud-based, artificial intelligence (AI)-driven platform for nanomaterial structure determination. It consists of various applications for nanostructure determination, including a machine learning–based classifier for discovering material symmetry from a measured data set, a high-throughput structure screening tool for predicting the structure of a measured signal, and a data-similarity visualization tool for finding signal changes in a time or temperature series. Uploaded data may be shared with collaborators and machine learning applied in the future for new materials discoveries.

In Collaborative Grants 1647428 and 1647925, simulations were integrated into experimental real-time monitoring of degradation of organic electronic devices. With this information, the most efficient encapsulation strategy for each device type was designed, which resulted in the fabrication of high-performance, environmentally and operationally stable small molecule and polymeric transistors with consistent mobility and unparalleled threshold voltage shifts as low as 0.1 V under the application of high bias stress in air.21

Machine learning has been growing in importance in DMREF projects. In Grant 1629502, design of polymer membranes for gas separation (e.g., the removal of CO2 from natural gas, the removal of oxygen from air, hydrogen recovery, and carbon capture) was carried out using a machine learning algorithm. Gas permeation data from about 750 polymers were used for each gas to predict behavior of about 11,000 polymers. Two of the most promising polymer membranes were synthesized and found to exceed the previous upper bound for CO2/CH4 separation performance.22

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20 The website for PDF in the Cloud is pdfitc.org, accessed September 27, 2022.

21 H.F. Iqbal, Q. Ai, K.J. Thorley, et al., 2021, “Suppressing Bias Stress Degradation in High Performance Solution Processed Organic Transistors Operating in Air,” Nature Communications 12:2352, https://doi.org/10.1038/s41467-021-22683-2.

22 J.W. Barnett, C.R. Bilchak, Y. Wang, et al., 2020, “Designing Exceptional Gas-Separation Polymer Membranes Using Machine Learning,” Science Advances 6(20), https://doi.org/10.1126/Sciadv.Aaz4301.

Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×

In more recent years, the number of projects including automated synthesis and incorporating machine learning has greatly increased. In Grant 2118860, a copolymer that stabilizes the enzyme chondroitinase ABC (ChABC), which promotes neuronal regeneration, was successfully identified using an active machine learning paradigm that combined iterative copolymer synthesis using automated PET (photoinduced electron/energy transfer)-RAFT (reversible addition–fragmentation chain transfer), testing for ChABC thermostability upon copolymer complexation, Gaussian process regression modeling, and Bayesian optimization.

Some projects focus on the development of particular computational or data management tools. In Grant 1729297, the database package MatD3 was developed for use by individual research groups to make their materials data available in a distributed framework, as an alternative to or in addition to including them in more centralized databases.23 HybriD3, mentioned earlier, is an example of a MatD3 database. In Grant 1233349, the density functional theory (DFT) plus dynamical mean-field theory code for treating strong correlations in open-d-shell systems while still maintaining the ability of DFT to describe band-structure effects in a chemically predictive way was extended to efficiently treat systems with strong spin-orbit coupling, with the code and accompanying tutorials distributed openly.24

Natural language processing is another emerging tool for materials data. In Grant 1634340, a natural language processing tool called Synthesis Project was developed to extract information from the literature to accelerate synthesis of new zeolite catalysts, with the potential for being modified for a broader range of literature searches.25

The committee would also like to point to the 2021 MGI Strategic Plan26 where two vignettes specifically highlight the scientific results from DMREF grants that are in line with the MGI goals and that include industry involvement (and in one case a product). These vignettes as direct evidence for the impact of DMREF activities on MGI are reproduced in Box 2-2 in their entirety.

The committee also explored the impact of the DMREF program on the published literature in the fields relevant to materials and the changes over time. The

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23 R. Laasner, X. Du, A. Tanikanti, et al., 2019, “MatD3: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination,” https://arxiv.org/pdf/2001.02135.pdf.

24 K. Haule, n.d., “DFT + Embedded DMFT Functional,” http://hauleweb.rutgers.edu/downloads, accessed September 27, 2022.

25 The website for the Synthesis Project is synthesisproject.org, accessed September 27, 2022.

26 National Science and Technology Council, 2021, Materials Genome Initiative Strategic Plan, A Report by the Subcommittee on the Materials Genome Initiative Committee on Technology, Washington, DC: Executive Office of the President, https://www.mgi.gov/sites/default/files/documents/MGI-2021-Strategic-Plan.pdf.

Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×

analysis was done for the grants that were completed, and SCOPUS27 was used to retrieve the publications. The publication counts increase steadily from about 30 in 2013 to almost 450 in 2020; most of these are articles in peer-reviewed journals, but some are conference papers and a few are review articles. The committee used the auto-generated subject areas within the SCOPUS database for the analysis over time, as seen in Table 2-1. One can note that materials science is the most dominant subject area for the publications at a stable 25–27 percent over the time frame from 2015 to 2021. Most of the other areas are also quite stable, only changing by a few percent. Computer science and mathematics are areas that have received more publications in the 2018 to 2021 time frame than in the early years of 2015; otherwise, the subject areas are quite stable over time.

Additional analysis on publications indicates that grants have produced anywhere from 1 to 63 publications in the time span from 2013 until 2022 (see Figure 2-3). Naturally, many grants that have produced a lot of papers are from the early years, and grants from recent years have not had time yet to produce as many publications.

EDUCATION AND OUTREACH IN DMREF

PhD and undergraduate students form an integral part of all DMREF teams. Through their exposure to and involvement in the integrated theoretical-experimental research that is the defining characteristic of DMREF projects, they obtain broader perspectives and understanding of the materials design effort outside their particular skill sets. This builds one of DMREF’s most important contributions to the MGI—changing the culture in experimental-theoretical integration to be flexible in understanding the available tools and different ways of thinking for approaching materials design challenges.

Some projects have offered schools and training workshops,28 such as the HybriD3 Theory Training Workshop at the University of North Carolina (Grant 172929729), which was a 3-day program of lectures and simple hands-on sessions to introduce students and other early career scientists to the theory and practical applications of atomistic modeling techniques in materials science, chemistry, and condensed matter physics, particularly first-principles electronic structure calculations. Some DMREF projects have incorporated successful approaches to increasing participation in MGI fields. Examples include the Polymer Materials Design Scholars Program (Grant 1921854), which uses research experiences to aid promising students in the transition from 2-year institutions to study at Penn

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27 The website for SCOPUS is https://www.scopus.com, accessed September 27, 2022.

28 For additional events, see Box 1-1.

29 See the grant at DMREF, “Projects,” https://dmref.org/projects (accessed September 29, 2022), for specifics of the project.

Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×

TABLE 2-1 Subject Area for Publications Referencing a Completed DMREF Grant Number for 2015, 2018, and 2021

Table

SOURCE: Data from SCOPUS.

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FIGURE 2-3 An analysis of 160 separate grant numbers that produced more than 2,800 papers (ranging from 1 to 63 papers) from 2013 to 2022. Some of the grants are completed and older while other newer grants have not had time to publish all results yet.
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×

State and beyond to graduate school. In 2018 and 2019, the Grant 1626967 team organized workshops at the University of Puerto Rico–Cayey to introduce students to the MGI, theory-driven materials design, and the challenges with energy storage and conversion. In each year of the grant, undergraduate students from Cayey were recruited to work in DMREF laboratories, and one of the students from the program, Luis de Jesus Baez, is now an assistant professor at the State University of New York at Buffalo.

However, in its discussions with current and past DMREF junior participants, the committee learned that the degree of this education has been somewhat uneven. While many had benefited from orientation about the broader goals of the MGI and participation in schools and other training activities, others did not have awareness beyond their own project or in some cases beyond their own tasks.

DATA MANAGEMENT AND DMREF

Data are becoming increasingly important, as they are being used more and more in high-throughput validation studies of models and as the bases for data-driven discovery and decision-making algorithms, including machine learning and AI approaches. The current guidance for DMP for DMREF30 states the following regarding flexibility:

The DMREF program recognizes the need for flexibility in developing DMPs that are appropriate for the practices and needs of each of the diverse research areas under its purview. The DMP must be consistent with community expectations and best practices appropriate for the proposed research and education activities.

It also states that FAIR principles31 are to be used and that metadata, when needed, are to be provided in the following way:

Increasingly, modern materials research values and expects data in digital form that is Findable, Accessible, Interoperable, Reusable (FAIR) and properly presented together with metadata. The metadata provides adequate information about the data to enable reproduction. Data available in this way accelerates materials research, enables and supports data intensive research, and may be reproduced and extended by other researchers.

Data deemed re-usable must be accompanied by any metadata needed to reproduce the data (e.g., the means by which the data were generated), detailed

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30 NSF, n.d., “Guidance for Data Management Plans for DMREF Proposals,” https://www.nsf.gov/bfa/dias/policy/dmpdocs/dmref.pdf, accessed February 14, 2022.

31 M.D. Wilkinson, M. Dumontier, I.J. Aalbersberg, et al., 2016, “The FAIR Guiding Principles for Scientific Data Management and Stewardship,” Scientific Data 3(1):1–9.

Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×

analytical and procedural information required to reproduce experimental results, and other pertinent metadata, such as input files.32

Regarding data access, the DMREF DMP guidance lists the following:

Data should generally be accessible to interested external parties without need for explicit or required requests. Plans should be provided for enabling broad community access to data, including websites maintained by the research groups and direct contributions to appropriate public databases or repositories.

In the spirit of promoting an open digitally accessible materials research environment, a minimal strategy would be to make the data findable and accessible to the community in a form that links the data to adequate annotation, including what the data are and what parameters were used to generate them utilizing robust mechanisms. The latter could include well-maintained and sustained websites, digital libraries, repositories, and other data resources, that should be described in annual reports.33

A key issue identified by the committee is that there are disparate, widely distributed databases of varying levels of readiness, completeness, and usefulness, making it difficult for any DMREF team to make their data truly available as FAIR data. A focused effort is needed to create a complete resource of all experimental and computational data related to materials synthesis, characterization, and development—for use by researchers who generate the data and by others who are interested in mining data for advanced purposes. Such a resource could be modeled after the Worldwide Protein Data Bank,34 which is beyond the DMREF program and would require significant concerted worldwide efforts. The DMREF program, materials community, and society in general could benefit significantly from the development and use of such a data resource.

While the DMP addresses the treatment of data at the individual project level, the dissemination and sharing of data and software tools developed under the program are also of critical importance. Until recently, it seems that individual project PIs have been responsible for disseminating their own data and tools through personal contacts, scientific meetings (including MGI PI meetings), and publications. In the past year, the start-up of the DMREF website35 has shown promise in enabling collaboration and sharing by bringing together information about DMREF projects, highlights, and products. It allows for ongoing updates and corrections; in particular, it could allow links to resources developed in previous

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32 NSF, n.d., “Guidance for Data Management Plans for DMREF Proposals,” https://www.nsf.gov/bfa/dias/policy/dmpdocs/dmref.pdf, accessed February 14, 2022.

33 NSF, n.d.

34 The Worldwide Protein Data Bank can be found at https://www.wwpdb.org, accessed September 27, 2022.

35 The website for DMREF is dmref.org, accessed September 27, 2022.

Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×

DMREF projects to be updated because in some cases the links given in the original papers or project outcome reports have become invalid. Here it could also be useful to consider using digital object identifiers (DOIs)36 for papers and Open Researcher and Contributor ID (ORCID)37 for authors.

At this point, the DMREF website is very much a work in progress, with a limited number of highlights and products included, and its existence may not be widely known. The committee anticipates, however, that as more information is added to the website, it will play an important role in synergizing the efforts of DMREF teams and helping them to increase the impact of their work on the broader community.

The committee summarizes its discussion of the first 10 years of the DMREF program with the following key finding:

KEY FINDING 2.1: DMREF’s focus on fundamental science and theoretical-experimental integration in a “bottom-up” framework has produced groundbreaking research on many fronts that has been critical to the progress of the MGI, and work supported by DMREF will continue to be critical to the continued progress of the MGI as the program evolves in the future.

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36 The website for the DOI System is https://www.doi.org, accessed September 27, 2022.

37 The website for ORCID is https://orcid.org, accessed September 27, 2022.

Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
Page 22
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
Page 23
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
Page 24
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
Page 25
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
Page 26
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
Page 27
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
Page 28
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
Page 29
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
Page 30
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
Page 31
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
Page 32
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
Page 33
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
Page 34
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
Page 35
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
Page 36
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
Page 37
Suggested Citation:"2 Designing Materials to Revolutionize and Engineer Our Future: The First 10 Years." National Academies of Sciences, Engineering, and Medicine. 2023. NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF). Washington, DC: The National Academies Press. doi: 10.17226/26723.
×
Page 38
Next: 3 The Current State of Materials Research »
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 NSF Efforts to Achieve the Nation's Vision for the Materials Genome Initiative: Designing Materials to Revolutionize and Engineer Our Future (DMREF)
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The Materials Genome Initiative (MGI) was launched in 2011 by the White House Office of Science and Technology Policy to help accelerate the design, discovery, development and deployment of advanced materials and to reduce costs through the integration of advanced computation and data management with experimental synthesis and characterization. A broad range of federal agencies - including the National Science Foundation (NSF), the Department of Energy, and the Department of Defense - are part of the MGI effort and have invested more than $1 billion in resources and infrastructure accumulative since the start.

The efforts of NSF have been focused largely within the Designing Materials to Revolutionize and Engineer Our Future (DMREF) program, which supports the development of fundamental science, computational and experimental tools for generating and managing data, and workforce that enable industry and other government agencies to develop and deploy materials that meet societal needs and national priorities. At the request of NSF, this report evaluates the goals, progress, and scientific accomplishments of the DMREF program within the context of similar efforts both within the United States and abroad. The recommendations of this report will assist NSF as it continues to increase its engagement with industry and federal agencies to transition the results from fundamental science efforts to reach the MGI goal of deploying advanced materials at least twice as fast as possible today, at a fraction of the cost that meet national priorities.

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