A molecular dynamics survey study of impact-induced amorphization in yttria nanoparticles

Moyers, Aidan H.; Davies, Derek W.; Becker, Michael F.; Kovar, Desiderio

doi:10.1016/j.jaerosci.2022.105976

Title: A molecular dynamics survey study of impact-induced amorphization in yttria nanoparticles

Journal Article · 15 February 2022 · Journal of Aerosol Science

DOI: https://doi.org/10.1016/j.jaerosci.2022.105976 · OSTI ID:1862814

^[1]; Davies, Derek W. ^[1]; Becker, Michael F. ^[2];

^[2]

Univ. of Texas, Austin, TX (United States)
Univ. of Texas, Austin, TX (United States); Univ. of Texas, Austin, TX (United States). Center for Additive Manufacturing and Design Innovation

The impact of a single yttria (Y₂O₃) nanoparticle onto a yttria substrate was studied as a function of particle velocity (300–1200 m/s) and diameter (5–12 nm) for three particle orientations and two substrate orientations using molecular dynamics simulations. Impacts resulted in minimal dislocation motion but extensive disordering of the crystal lattice without approaching the melting temperature. The resulting amorphous microstructure was both precisely coincident with plastic strain and retained until the end of the simulation, suggesting a deformation mechanism of amorphization-facilitated viscous flow. Further analysis revealed that the degree of amorphization depended primarily on the impact velocity and secondarily on the orientations of the particle and substrate, with significant second-order effects from variable interactions.

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

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1862814

Report Number(s):: LA-UR-21-31225

Journal Information:: Journal of Aerosol Science, Journal Name: Journal of Aerosol Science Vol. 162; ISSN 0021-8502

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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