Reducing time to discovery : materials and molecular modeling, imaging, informatics, and integration
Abstract
Multiscale and multimodal imaging of material structures and properties provides solid ground on which materials theory and design can flourish. Recently, KAIST announced 10 flagship research fields, which include KAIST Materials Revolution: Materials and Molecular Modeling, Imaging, Informatics and Integration (M3I3). The M3I3 initiative aims to reduce the time for the discovery, design and development of materials based on elucidating multiscale processing-structure-property relationship and materials hierarchy, which are to be quantified and understood through a combination of machine learning and scientific insights. In this review, we begin by introducing recent progress on related initiatives around the globe, such as the Materials Genome Initiative (U.S.), Materials Informatics (U.S.), the Materials Project (U.S.), the Open Quantum Materials Database (U.S.), Materials Research by Information Integration Initiative (Japan), Novel Materials Discovery (E.U.), the NOMAD repository (E.U.), Materials Scientific Data Sharing Network (China), Vom Materials Zur Innovation (Germany), and Creative Materials Discovery (Korea), and discuss the role of multiscale materials and molecular imaging combined with machine learning in realizing the vision of M3I3. Specifically, microscopies using photons, electrons, and physical probes will be revisited with a focus on the multiscale structural hierarchy, as well as structure-property relationships. Additionally, data mining from the literature combined with machine learning will be shown to be more efficient in finding the future direction of materials structures with improved properties than the classical approach. Examples of materials for applications in energy and information will be reviewed and discussed. A case study on the development of a Ni-Co-Mn cathode materials illustrates M3I3's approach to creating libraries of multiscale structure-property-processing relationships. We end with a future outlook toward recent developments in the field of M3I3.
Citation
Hong , S , Liow , C H , Yuk , J M , Byon , H R , Yang , Y , Cho , E A , Yeom , J , Park , G , Kang , H , Kim , S , Shim , Y , Na , M , Jeong , C , Hwang , G , Kim , H , Kim , H , Eom , S , Cho , S , Jun , H , Lee , Y , Baucour , A , Bang , K , Kim , M , Yun , S , Ryu , J , Han , Y , Jetybayeva , A , Choi , P P , Agar , J C , Kalinin , S V , Voorhees , P W , Littlewood , P & Lee , H M 2021 , ' Reducing time to discovery : materials and molecular modeling, imaging, informatics, and integration ' , ACS Nano , vol. 15 , no. 3 , pp. 3971-3995 . https://doi.org/10.1021/acsnano.1c00211
Publication
ACS Nano
Status
Peer reviewed
ISSN
1936-0851Type
Journal item
Description
This work was supported by the KAIST-funded Global Singularity Research Program for 2019 and 2020. J.C.A. acknowledges support from the National Science Foundation under Grant TRIPODS + X:RES-1839234 and the Nano/Human Interfaces Presidential Initiative. S.V.K.’s effort was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES), Materials Sciences and Engineering Division and was performed at the Oak Ridge National Laboratory’s Center for Nanophase Materials Sciences (CNMS), a U.S. Department of Energy, Office of Science User Facility.Collections
Items in the St Andrews Research Repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Related items
Showing items related by title, author, creator and subject.
-
Thinking out of the textbook : toward authenticity and politeness awareness
Chan, Clarice S.C. (TESOL Press, 2009-07-30) - Book item -
The digital medieval manuscript : approaches to digital codicology
Van Haaren, Suzette (2022-06-16) - ThesisThis thesis explores how digitisation affects the way we perceive, handle, encounter, keep, preserve, and understand medieval manuscripts. With digitisation gaining ever-more importance, today, we encounter medieval ... -
Twisted mass transport enabled by the angular momentum of light
Omatsu, Takashige; Masuda, Keigo; Miyamoto, Katsuhiko; Toyoda, Kohei; Litchinitser, Natalia M.; Arita, Yoshihiko; Dholakia, Kishan (2020-03-18) - Journal itemLight may carry both orbital angular momentum (AM) and spin AM. The former is a consequence of its helical wavefront, and the latter is a result of its rotating transverse electric field. Intriguingly, the light–matter ...