Modeling materials under coupled extremes: Enabling better predictions of performance

A. A. Kohnert; B. D. Wirth; C. Wolverton; P. V. Balachandran; L. Capolungo

doi:10.1557/s43577-022-00455-7

Modeling materials under coupled extremes: Enabling better predictions of performance

A. A. Kohnert, B. D. Wirth, C. Wolverton, P. V. Balachandran, L. Capolungo^*

^*Corresponding author for this work

Materials Science and Engineering

Research output: Contribution to journal › Review article › peer-review

4 Scopus citations

Abstract

Abstract: Materials for the next generation of electric power infrastructure will be subject to harsh service environments featuring extreme levels of stress, temperature, irradiation, and corrosive attack, often simultaneously. In this article, we review the overarching technical issues involved in designing/certifying materials that can withstand these conditions, with specific examples given for fusion plasma containment, molten salt reactors, and thermoelectric devices. Then, we examine the new advances and broad persistent needs for modeling tools capable of both accelerating the discovery of improved materials for such applications, and predicting how materials will evolve, degrade, and eventually fail. Particular emphasis is given to the need for advancing materials informatics and machine learning capabilities in concert with ever more comprehensive multiphysics simulations at intermediate time and length scales to understand how coupled extremes affect properties and performance differently than single extremes in isolation. Graphical abstract: [Figure not available: see fulltext.].

Original language	English (US)
Pages (from-to)	1120-1127
Number of pages	8
Journal	MRS Bulletin
Volume	47
Issue number	11
DOIs	https://doi.org/10.1557/s43577-022-00455-7
State	Published - Nov 2022

Funding

A.A.K. and L.C. acknowledge support as part of FUTURE (Fundamental Understanding of Transport Under Reactor Extremes), an Energy Frontier Research Center funded by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) (molten salt reactor) and from the Extreme Environment Materials (XMAT) program funded by DOE, Office of Fossil Energy and Carbon Management. B.D.W. acknowledges financial support from the US Department of Energy, Office of Fusion Energy Sciences under Grant No. DOE-DE-SC0006661 and the US Department of Energy, Office of Fusion Energy Sciences and Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) project on Plasma-Surface Interactions. P.V.B. acknowledges support from the Defense Advanced Research Projects Agency (DARPA) and the Army Research Office under Grant No. W911NF-20-1-0289. The views and conclusions contained in this document are those of the authors and should not be interpreted as representing the official policies, either expressed or implied, of DARPA, the Army Research Office, or the US Government. The US Government is authorized to reproduce and distribute reprints for Government purposes notwithstanding any copyright notation herein. A.A.K. and L.C. acknowledge support as part of FUTURE (Fundamental Understanding of Transport Under Reactor Extremes), an Energy Frontier Research Center funded by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) (molten salt reactor) and from the Extreme Environment Materials (XMAT) program funded by DOE, Office of Fossil Energy and Carbon Management. B.D.W. acknowledges financial support from the US Department of Energy, Office of Fusion Energy Sciences under Grant No. DOE-DE-SC0006661 and the US Department of Energy, Office of Fusion Energy Sciences and Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) project on Plasma-Surface Interactions. P.V.B. acknowledges support from the Defense Advanced Research Projects Agency (DARPA) and the Army Research Office under Grant No. W911NF-20-1-0289. The views and conclusions contained in this document are those of the authors and should not be interpreted as representing the official policies, either expressed or implied, of DARPA, the Army Research Office, or the US Government. The US Government is authorized to reproduce and distribute reprints for Government purposes notwithstanding any copyright notation herein. On behalf of all authors, the corresponding author states that there is no conflict of interest.

Keywords

Degradation
Extreme environments
Materials performance

ASJC Scopus subject areas

General Materials Science
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1557/s43577-022-00455-7

Cite this

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title = "Modeling materials under coupled extremes: Enabling better predictions of performance",

abstract = "Abstract: Materials for the next generation of electric power infrastructure will be subject to harsh service environments featuring extreme levels of stress, temperature, irradiation, and corrosive attack, often simultaneously. In this article, we review the overarching technical issues involved in designing/certifying materials that can withstand these conditions, with specific examples given for fusion plasma containment, molten salt reactors, and thermoelectric devices. Then, we examine the new advances and broad persistent needs for modeling tools capable of both accelerating the discovery of improved materials for such applications, and predicting how materials will evolve, degrade, and eventually fail. Particular emphasis is given to the need for advancing materials informatics and machine learning capabilities in concert with ever more comprehensive multiphysics simulations at intermediate time and length scales to understand how coupled extremes affect properties and performance differently than single extremes in isolation. Graphical abstract: [Figure not available: see fulltext.].",

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PY - 2022/11

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N2 - Abstract: Materials for the next generation of electric power infrastructure will be subject to harsh service environments featuring extreme levels of stress, temperature, irradiation, and corrosive attack, often simultaneously. In this article, we review the overarching technical issues involved in designing/certifying materials that can withstand these conditions, with specific examples given for fusion plasma containment, molten salt reactors, and thermoelectric devices. Then, we examine the new advances and broad persistent needs for modeling tools capable of both accelerating the discovery of improved materials for such applications, and predicting how materials will evolve, degrade, and eventually fail. Particular emphasis is given to the need for advancing materials informatics and machine learning capabilities in concert with ever more comprehensive multiphysics simulations at intermediate time and length scales to understand how coupled extremes affect properties and performance differently than single extremes in isolation. Graphical abstract: [Figure not available: see fulltext.].

AB - Abstract: Materials for the next generation of electric power infrastructure will be subject to harsh service environments featuring extreme levels of stress, temperature, irradiation, and corrosive attack, often simultaneously. In this article, we review the overarching technical issues involved in designing/certifying materials that can withstand these conditions, with specific examples given for fusion plasma containment, molten salt reactors, and thermoelectric devices. Then, we examine the new advances and broad persistent needs for modeling tools capable of both accelerating the discovery of improved materials for such applications, and predicting how materials will evolve, degrade, and eventually fail. Particular emphasis is given to the need for advancing materials informatics and machine learning capabilities in concert with ever more comprehensive multiphysics simulations at intermediate time and length scales to understand how coupled extremes affect properties and performance differently than single extremes in isolation. Graphical abstract: [Figure not available: see fulltext.].

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Modeling materials under coupled extremes: Enabling better predictions of performance

Abstract

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Keywords

ASJC Scopus subject areas

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