A molecular dynamics survey study of impact-induced amorphization in yttria nanoparticles. (May 2022)

• Record Type: Journal Article
• Authors: Moyers, Aidan H.; Davies, Derek W.; Becker, Michael F.; Kovar, Desiderio
• Is Part Of: Journal of aerosol science. Volume 162(2022)
• Publication Date: 2022-05
• Subjects: Nanoparticle -- Impaction -- Yttria -- Molecular dynamics simulation; Aerosols -- Periodicals; Aerosols -- Periodicals; Aérosols -- Périodiques; 541.34515
• DOI: 10.1016/j.jaerosci.2022.105976
• Languages: English
• ISSNs: 0021-8502

Abstract

Abstract: The impact of a single yttria (Y2 O3 ) 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. Graphical abstract: Image 1 Highlights: Extensive amorphization occurred below the melting temperature. Deformation occurred through amorphization and viscous flow. Impact velocity is the most significant variable for predicting adhesion. Material anisotropy significantly affects the processing window of MCS.