Prediction of primary knock-on damage during electron microscopy characterization of lithium-containing materials

Ali Jaberi; Nicolas Brodusch; Jun Song; Raynald Gauvin

doi:10.1016/j.ultramic.2023.113884

Prediction of primary knock-on damage during electron microscopy characterization of lithium-containing materials

Ultramicroscopy. 2024 Feb:256:113884. doi: 10.1016/j.ultramic.2023.113884. Epub 2023 Nov 11.

Authors

Ali Jaberi¹, Nicolas Brodusch², Jun Song², Raynald Gauvin³

Affiliations

¹ Department of Materials Engineering, McGill University, Montreal, Quebec, Canada. Electronic address: ali.jaberi@mail.mcgill.ca.
² Department of Materials Engineering, McGill University, Montreal, Quebec, Canada.
³ Department of Materials Engineering, McGill University, Montreal, Quebec, Canada. Electronic address: raynald.gauvin@mcgill.ca.

PMID: 37976971
DOI: 10.1016/j.ultramic.2023.113884

Abstract

To fulfill power and energy demands, lithium-ion battery (LIB) is being considered as a promising energy storage device. For the development of LIBs, high-resolution electron microscopy characterization of battery materials is crucial. During this characterization, the interaction of beam-electrons with Li-containing materials causes damage through several processes, especially knock-on damage. In this study, we investigated this damage by determining the probability of knock-on damage and performing Monte Carlo simulation. For this objective, the threshold displacement energies (TDEs) were computed using sudden approximation technique for three sets of materials, including pure elements, LiX (X = F, Cl, Br), and Li₂MSiO₄ (M = Fe, Co, Mn). By including the Climbing-Image Nudge Elastic Band (CI-NEB) method into the sudden approximation approach, it was found that the accuracy of the predicted TDEs could be improved. Results also indicated that at moderate electron energies, the knock-on damage for Li in both its elemental and compound forms maximized. In addition, it was shown that the TDE should be the principal parameter for assessing the Li sensitivity to knock-on damage across similar structures. Nonetheless, other parameters, including cross-section, density, weight fraction, atomic weight, and atomic number, were found to impact the knock-on damage.

Keywords: Density functional theory; Electron-beam damage; Knock-on damage; Lithium-ion battery; Monte Carlo simulation; Threshold displacement energy.