Effect of reversible dislocation-based deformation on nanoparticle strain at failure

Zhang, Claire; Prasad, Amit Kumar; Liu, Ting; Jacobs, Tevis D. B.; Martini, Ashlie

doi:10.1039/d4nr05138f

Title: Effect of reversible dislocation-based deformation on nanoparticle strain at failure

Journal Article · 12 March 2025 · Nanoscale

DOI: https://doi.org/10.1039/d4nr05138f · OSTI ID:2531195

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University of California, Merced, CA (United States)
University of Pittsburgh, PA (United States)

Molecular dynamics simulations are used to isolate and quantify the reversible and irreversible mechanisms that contribute to deformation in platinum nanoparticles under compression. Quantitative analysis reveals how the nucleation and entanglement of dislocations can lead to reversible dislocation-based deformation. Simulations run at different temperatures and loading conditions show that the formation of entangled dislocations is more likely at higher temperatures and is facilitated by loading orientations where dislocations nucleate on intersecting slip planes. The presence of entangled dislocations increases the strain at failure due to the ability of those dislocations to accommodate strain reversibly. The results are corroborated by the observation of similar entangled dislocation loops during in situ compression experiments on nanoparticles of the same material. Altogether, these findings provide insight into the role of dislocations in both reversible and irreversible deformation and their implications for nanoparticle stability and properties.

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Research Organization:: University of Pittsburgh, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0021155

OSTI ID:: 2531195

Journal Information:: Nanoscale, Journal Name: Nanoscale Journal Issue: 15 Vol. 17; ISSN 2040-3364

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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