Navigating high-dimensional process-structure–property relations in nanocrystalline Pt-Au alloys with machine learning

Journal Article · 26 November 2024 · Materials & Design

DOI: https://doi.org/10.1016/j.matdes.2024.113494 · OSTI ID:2479659

Desai, Saaketh ^[1]; Jain, Manish ^[1]; Addamane, Sadhvikas J. ^[1]; Adams, David P. ^[2]; Dingreville, Remi ^[1]; DelRio, Frank W. ^[2]; Boyce, Brad L. ^[1]

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1. Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies
2. Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

For decades, materials scientists have relied on the process-structure–property paradigm to guide investigations into material behaviors. Traditional studies often examine a limited number of process-structure–property variables, striving to elucidate mechanisms governing material response. However, this approach is time consuming and can limit exploration, as well as the discovery of process-structure–property relations in novel materials. In this paper, we combined combinatorial sputter deposition and multi-modal high-throughput materials characterization with feedforward neural networks to establish high-dimensional process-structure–property relations in Pt-Au alloys, yielding nanocrystalline alloys with high hardness and low resistivity relevant to electrical contact switch applications. We mapped three indicators of process conditions (composition and two atomic deposition characteristics) onto four indicators of material structure (X-ray diffraction, film thickness, density, and surface roughness) and two indicators of material properties (hardness and resistivity), resulting in 784 unique combinations evaluated over a 13-dimensional space. The neural networks predicted Pt-Au alloys with 18–24 at.% Au, when deposited at specific conditions, to have a nanoindentation hardness up to 7.2 GPa. This high hardness value, comparable to some steels, represents a 3-fold improvement in hardness over “hard gold”, a commonly used electrical contact alloy, while maintaining requisite electrical conductivity. The neural network models provide an avenue to identify expected process windows capable of maximizing material performance.

• Research Organization: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
• Sponsoring Organization: USDOE; USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: NA0003525
• OSTI ID: 2479659
• Journal Information: Materials & Design, Journal Name: Materials & Design Vol. 248; ISSN 0264-1275
• Publisher: ElsevierCopyright Statement
• Country of Publication: United States
• Language: English