Using Machine Learning To Identify Factors That Govern Amorphization of Irradiated Pyrochlores
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Published version
Author(s)
Type
Journal Article
Abstract
Structure–property relationships are a key materials science concept that enables the design of new materials. In the case of materials for application in radiation environments, correlating radiation tolerance with fundamental structural features of a material enables materials discovery. Here, we use a machine learning model to examine the factors that govern amorphization resistance in the complex oxide pyrochlore (A2B2O7) in a regime in which amorphization occurs as a consequence of defect accumulation. We examine the fidelity of predictions based on cation radii and electronegativities, the oxygen positional parameter, and the energetics of disordering and amorphizing the material. No one factor alone adequately predicts amorphization resistance. We find that when multiple families of pyrochlores (with different B cations) are considered, radii and electronegativities provide the best prediction, but when the machine learning model is restricted to only the B = Ti pyrochlores, the energetics of disordering and amorphization are critical factors. We discuss how these static quantities provide insight into an inherently kinetic property such as amorphization resistance at finite temperature. This work provides new insight into the factors that govern the amorphization susceptibility and highlights the ability of machine learning approaches to generate that insight.
Date Issued
2017-02-10
Date Acceptance
2017-02-09
Citation
CHEMISTRY OF MATERIALS, 2017, 29 (6), pp.2574-2583
ISSN
0897-4756
Publisher
American Chemical Society
Start Page
2574
End Page
2583
Journal / Book Title
CHEMISTRY OF MATERIALS
Volume
29
Issue
6
Copyright Statement
© 2017 American Chemical Society. This is an open access article published under a Creative Commons Attribution (CC-BY http://pubs.acs.org/page/policy/authorchoice_ccby_termsofuse.html) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000398014600022&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Physical Sciences
Technology
Chemistry, Physical
Materials Science, Multidisciplinary
Chemistry
Materials Science
MOLECULAR-DYNAMICS SIMULATION
ION-BEAM IRRADIATION
RADIATION TOLERANCE
DIELECTRIC-BREAKDOWN
COMPLEX OXIDES
DISORDER
RECRYSTALLIZATION
IMMOBILIZATION
PEROVSKITES
PREDICTIONS
Materials
03 Chemical Sciences
09 Engineering
Publication Status
Published