A “Bond-Focused” Local Atomic Environment Representation for a High Throughput Solute Interaction Spectrum Analysis: Supplemental Data

Published: 8 March 2024| Version 1 | DOI: 10.17632/hrv39bz4k6.1
Contributor:
Thomas Matson

Description

Dataset of spectral grain boundary parameters, including the solvent excess grain boundary enthalpy, dilute limit segregation energy, and solute interaction energy, calculated following the procedure in the corresponding publication of the same name. Additionally, we provide the bulk interaction parameter. This data includes approximately 200 binary systems with EAM potentials available on the NIST potential repository.

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Institutions

  • Massachusetts Institute of Technology

Categories

Machine Learning, Grain Boundary, Segregation

Funders

  • Department of Energy Office of Basic Energy Sciences
    Grant ID: DE-SC0020180

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