Using Machine Learning To Identify Factors That Govern Amorphization of Irradiated Pyrochlores

Pilania, Ghanshyam; Whittle, Karl R.; Jiang, Chao; Grimes, Robin W.; Stanek, Christopher R.; Sickafus, Kurt E.; Uberuaga, Blas Pedro

doi:10.1021/acs.chemmater.6b04666

Title: Using Machine Learning To Identify Factors That Govern Amorphization of Irradiated Pyrochlores

Journal Article · Fri Mar 03 00:00:00 EST 2017 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.6b04666· OSTI ID:1348946

Pilania, Ghanshyam;

; Jiang, Chao; Grimes, Robin W.; Stanek, Christopher R.; Sickafus, Kurt E.;

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.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC). Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-06NA25396; EP/L005581/1; EP/L006170/1

OSTI ID:: 1348946

Alternate ID(s):: OSTI ID: 1361477; OSTI ID: 1508075

Report Number(s):: LA-UR-16-23806

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Vol. 29 Journal Issue: 6; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 28 works

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