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Title: Petascale supercomputing to accelerate the design of high-temperature alloys

Recent progress in high-performance computing and data informatics has opened up numerous opportunities to aid the design of advanced materials. Herein, we demonstrate a computational workflow that includes rapid population of high-fidelity materials datasets via petascale computing and subsequent analyses with modern data science techniques. We use a first-principles approach based on density functional theory to derive the segregation energies of 34 microalloying elements at the coherent and semi-coherent interfaces between the aluminium matrix and the θ'-Al 2Cu precipitate, which requires several hundred supercell calculations. We also perform extensive correlation analyses to identify materials descriptors that affect the segregation behaviour of solutes at the interfaces. Finally, we show an example of leveraging machine learning techniques to predict segregation energies without performing computationally expensive physics-based simulations. As a result, the approach demonstrated in the present work can be applied to any high-temperature alloy system for which key materials data can be obtained using high-performance computing.
Authors:
ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Science and Technology of Advanced Materials
Additional Journal Information:
Journal Volume: 18; Journal Issue: 1; Journal ID: ISSN 1468-6996
Publisher:
IOP Publishing
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING; supercomputing; first-principles calculations; density functional theory; correlation analysis; machine learning; alloys
OSTI Identifier:
1407789

Shin, Dongwon, Lee, Sangkeun, Shyam, Amit, and Haynes, James Allen. Petascale supercomputing to accelerate the design of high-temperature alloys. United States: N. p., Web. doi:10.1080/14686996.2017.1371559.
Shin, Dongwon, Lee, Sangkeun, Shyam, Amit, & Haynes, James Allen. Petascale supercomputing to accelerate the design of high-temperature alloys. United States. doi:10.1080/14686996.2017.1371559.
Shin, Dongwon, Lee, Sangkeun, Shyam, Amit, and Haynes, James Allen. 2017. "Petascale supercomputing to accelerate the design of high-temperature alloys". United States. doi:10.1080/14686996.2017.1371559. https://www.osti.gov/servlets/purl/1407789.
@article{osti_1407789,
title = {Petascale supercomputing to accelerate the design of high-temperature alloys},
author = {Shin, Dongwon and Lee, Sangkeun and Shyam, Amit and Haynes, James Allen},
abstractNote = {Recent progress in high-performance computing and data informatics has opened up numerous opportunities to aid the design of advanced materials. Herein, we demonstrate a computational workflow that includes rapid population of high-fidelity materials datasets via petascale computing and subsequent analyses with modern data science techniques. We use a first-principles approach based on density functional theory to derive the segregation energies of 34 microalloying elements at the coherent and semi-coherent interfaces between the aluminium matrix and the θ'-Al2Cu precipitate, which requires several hundred supercell calculations. We also perform extensive correlation analyses to identify materials descriptors that affect the segregation behaviour of solutes at the interfaces. Finally, we show an example of leveraging machine learning techniques to predict segregation energies without performing computationally expensive physics-based simulations. As a result, the approach demonstrated in the present work can be applied to any high-temperature alloy system for which key materials data can be obtained using high-performance computing.},
doi = {10.1080/14686996.2017.1371559},
journal = {Science and Technology of Advanced Materials},
number = 1,
volume = 18,
place = {United States},
year = {2017},
month = {10}
}

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