Insight into ideal shear strength of Ni-based dilute alloys using first-principles calculations and correlational analysis

Shimanek, John D.; Shang, Shun-Li; Beese, Allison M.; Liu, Zi-Kui

doi:10.1016/j.commatsci.2022.111564

Title: Insight into ideal shear strength of Ni-based dilute alloys using first-principles calculations and correlational analysis

Journal Article · Fri Jun 10 00:00:00 EDT 2022 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2022.111564· OSTI ID:1977008

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Pennsylvania State University, University Park, PA (United States)

Here the present work examines the effect of alloying elements (denoted X) on the ideal shear strength for 26 dilute Ni-based alloys, Ni11X, as determined by first-principles calculations of pure alias shear deformations. The variations in ideal shear strength are quantitatively explored with correlational analysis techniques, showing the importance of atomic properties such as size and electronegativity. The shear moduli of the alloys are affirmed to show a strong linear relationship with their ideal shear strengths, while the shear moduli of the individual alloying elements were not indicative of alloy shear strength. Through combination with available ideal shear strength data on Mg alloys, a potential application of the Ni alloy data is demonstrated in the search for a set of atomic features suitable for machine learning applications to mechanical properties. As another illustration, the calculated Ni ideal shear strengths play a key role in a predictive multiscale framework for deformation behavior of single crystal alloys at large strains, as shown by simulated stress–strain curves.

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Research Organization:: Pennsylvania State Univ., University Park, PA (United States); Krell Institute, Ames, IA (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Advanced Research Projects Agency - Energy (ARPA-E); USDOE Office of Science (SC); National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA), Office of Defense Programs (DP)

Grant/Contract Number:: AR0001435; FE0031553; NA0003960; AC02-05CH11231; ACI-1548562

OSTI ID:: 1977008

Alternate ID(s):: OSTI ID: 1874753

Journal Information:: Computational Materials Science, Vol. 212, Issue C; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Data for "Insight into Ideal Shear Strength of Ni-based Dilute Alloys using First-Principles Calculations and Correlational Analysis" Shimanek, John D.; Shang, Shun-Li; Beese, Allison M. Zenodo https://doi.org/10.5281/zenodo.5497911	dataset	January 2022
Materials Data on Ni by Materials Project Available, None LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States) https://doi.org/10.17188/1199153	dataset	January 2020

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