New frontiers for the materials genome initiative

Juan J. de Pablo, Nicholas E. Jackson, Michael A. Webb, Long-Qing Chen, Joel E. Moore, Dane Morgan, Ryan Jacobs, Tresa Pollock, Darrell G. Schlom, Eric S. Toberer, James Analytis, Ismaila Dabo, Dean M. DeLongchamp, Gregory A. Fiete, Gregory M. Grason, Geoffroy Hautier, Yifei Mo, Krishna Rajan, Evan J. Reed, Efrain Rodriguez, Vladan Stevanovic, Jin Suntivich, Katsuyo Thornton & Ji-Cheng Zhao
npj Computational Materialsvolume 5, Article number: 41 (2019) | Download Citation

Abstract
The Materials Genome Initiative (MGI) advanced a new paradigm for materials discovery and design, namely that the pace of new materials deployment could be accelerated through complementary efforts in theory, computation, and experiment. Along with numerous successes, new challenges are inviting researchers to refocus the efforts and approaches that were originally inspired by the MGI. In May 2017, the National Science Foundation sponsored the workshop “Advancing and Accelerating Materials Innovation Through the Synergistic Interaction among Computation, Experiment, and Theory: Opening New Frontiers” to review accomplishments that emerged from investments in science and infrastructure under the MGI, identify scientific opportunities in this new environment, examine how to effectively utilize new materials innovation infrastructure, and discuss challenges in achieving accelerated materials research through the seamless integration of experiment, computation, and theory. This article summarizes key findings from the workshop and provides perspectives that aim to guide the direction of future materials research and its translation into societal impacts.

Introduction
In 2011, the announcement of The Materials Genome Initiative (MGI) challenged the scientific and engineering communities to accelerate the pace of materials discovery, design, and deployment by synergistically combining experiment, theory, and computation in a tightly integrated, high-throughput manner.1 In this approach, vast materials datasets could be generated, analyzed, and shared; researchers could collaborate across conventional boundaries to identify attributes underpinning materials functionality; and the time for the deployment of new materials could be shortened considerably. While the drive to uncover the “materials genome” is the all-encompassing goal of the MGI, the impetus to find and design new materials that solve problems and improve societal well-being has been at the heart of human advancement for thousands of years. Indeed, the materials available to us (and those that are not) affect the ways we think about, interact with, and manipulate the world around us. Prior to the Industrial Age, it was unimaginable that the coordinated movements of metals as mechanical parts, as exemplified by Charles Babbage’s difference engine or the Scheutzian calculation engine, could be used to accelerate basic computations by orders of magnitude. Similarly, the creators of such mechanical computers could not have envisioned further increases in computational power enabled by the development of semiconducting materials for transistors. Further still, those working on the Apollo 11 guidance computer would not have wagered that more than half of Earth’s population in 2018 would have devices in the palms of their hands featuring x1000 more computational power than a computer developed to guide spaceflight. Yet, progressively, materials discovery and engineering ingenuity open new frontiers for technological advancement. Today, we have realized the creation of metallic hydrogen, devised multijunction photovoltaics to exceed the Schockley-Queisser limit, succeeded in pinpoint gene editing, and developed an infrastructure that supports near instantaneous access to petabytes of information with the click of a button.

Analogous to these past developments, further pursuing design and discovery of new materials via scientific research will dictate future societal developments. Flexible biosensors could be implanted in vivo and harmlessly degrade when their job is done. Recyclable plastics could be created from excess carbon dioxide towards a waste-free circular materials economy. Materials that harvest static electricity and thermoelectric power derived during daily activities could be integrated to power personal electronic devices. 3D printers could print bone implants, braces, or contact lenses while visiting the doctor’s office. Advanced superconducting materials could incite development of quantum-information technologies for more advanced communication and cryptography systems. These potential developments are based on our current conception of possibilities for manipulating the physical world, which can be drastically modified by the development of new materials, much in the same way that ramifications of the Internet were not envisioned prior to the advent of the transistor.

Integral to the design of new materials will be new means of doing, recording, and sharing science. As a representative example, we envision a scenario involving the high-throughput screening of soft matter, an area of enormous promise that is not as developed as other disciplines in terms of high-throughput screening due to the inherent disorder of these materials. This scenario involves a researcher in corner A of the country submitting a query to a user facility that synthesizes and characterizes a new class of polymers in a high-throughput manner using advanced, modular robotics. The results automatically populate a centralized polymer database, reporting successful, and failed, synthetic and processing routes, alongside a set of typical materials properties. As these data are published online in a freely available, shareable and standardized data format, a computational researcher in corner B of the country uses the database of experimentally measured properties to calibrate a new computational model that predicts materials properties on the basis of molecular structure. Within an inverse-design optimization framework, that researcher submits this high-throughput computation request to a user-facility cloud computing system available on a core/hour basis to identify five chemical structures that optimize the target material property. After obtaining these results, the set of all considered molecular structures along with the five candidates, which are flagged to the community, are posted in the online database alongside the experimental results. Meanwhile, a researcher at location C with expertise in polymer processing observes both the successful and failed processing routes posted earlier and refines a data-driven model capable of predicting the optimum processing route given an input molecular structure. Having seen the flagged molecular structures from the researcher in corner B online, this last individual at location C determines three processing protocols for three of the flagged structures and places these in the database alongside the corresponding molecular structures, and the researcher at location A uses these structures to seed the next phase of their experimental search. Some elements of this vision can be addressed technically, while others require challenging traditional academic customs and incentive structures. This is one manifestation of the MGI paradigm at play in future materials research, with initial pilot programs in this vein now emerging [https://www.nist.gov/mgi].

In this article, we summarize key findings from the May 2017 workshop “Advancing and Accelerating Materials Innovation Through the Synergistic Interaction among Computation, Experiment, and Theory: Opening New Frontiers,” held at and sponsored by the National Science Foundation (NSF). The workshop brought together experts from a variety of sub-disciplines (See Appendices A and B of the Supplementary Information) to review successes from the MGI and identify future scientific opportunities for materials design and discovery. Over 100 researchers and policymakers deliberated on the focus areas of the workshop over the year preceding the workshop. Through those discussions and based on the MGI’s ultimate goal to bring products to market, from conception to deployment, faster and more cheaply, six application-focused domains were identified via consensus as areas of importance: (i) Materials for Health and Consumer Applications, (ii) Materials for Information Technologies, (iii) New Functional Materials, (iv) Materials for Efficient Separation Processes, (v) Materials for Energy and Catalysis, and (vi) Multicomponent Materials and Additive Manufacturing. In the following, we first highlight some representative examples of MGI research and then discuss specific successes, opportunities and challenges, and aspirational perspectives as they pertain to each of the aforementioned focus areas, emphasizing facets of MGI-inspired research paradigms. Afterwards, we outline many unifying themes critical to the advancement of materials discovery, irrespective of sub-discipline. Through this conspectus, we trace the current trajectory of the MGI to new frontiers for materials discovery.