Designing workflows for materials characterization

Kalinin, Sergei V.; Ziatdinov, Maxim; Ahmadi, Mahshid; Ghosh, Ayana; Roccapriore, Kevin; Liu, Yongtao; Vasudevan, Rama K.

doi:10.1063/5.0169961

Designing workflows for materials characterization

Journal Article · Thu Feb 29 23:00:00 EST 2024 · Applied Physics Reviews

DOI:https://doi.org/10.1063/5.0169961· OSTI ID:2329616

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Univ. of Tennessee, Knoxville, TN (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Univ. of Tennessee, Knoxville, TN (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)

Experimental science is enabled by the combination of synthesis, imaging, and functional characterization organized into evolving discovery loop. Synthesis of new material is typically followed by a set of characterization steps aiming to provide feedback for optimization or discover fundamental mechanisms. However, the sequence of synthesis and characterization methods and their interpretation, or research workflow, has traditionally been driven by human intuition and is highly domain specific. Here, we explore concepts of scientific workflows that emerge at the interface between theory, characterization, and imaging. In this study, we discuss the criteria by which these workflows can be constructed for special cases of multiresolution structural imaging and functional characterization, as a part of more general material synthesis workflows. Some considerations for theory–experiment workflows are provided. We further pose that the emergence of user facilities and cloud labs disrupts the classical progression from ideation, orchestration, and execution stages of workflow development. To accelerate this transition, we propose the framework for workflow design, including universal hyperlanguages describing laboratory operation, ontological domain matching, reward functions and their integration between domains, and policy development for workflow optimization. These tools will enable knowledge-based workflow optimization; enable lateral instrumental networks, sequential and parallel orchestration of characterization between dissimilar facilities; and empower distributed research.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: AC05-00OR22725; SC0021118

OSTI ID:: 2329616

Alternate ID(s):: OSTI ID: 2476673

Journal Information:: Applied Physics Reviews, Journal Name: Applied Physics Reviews Journal Issue: 1 Vol. 11; ISSN 1931-9401

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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