Vol. 43 No. 1 (2026), Original Articles
Vol. 43 No. 1 (2026)

Computational Analysis of Structural Stability and Resistance to Gamma and Electron Radiation in LMO and LNMO Spinels

Original Articles
Published 2026-07-15
D. Valdés
Centro de Aplicaciones Tecnológicas y Desarrollo Nuclear (CEADEN), La Habana, Cuba
https://orcid.org/0009-0006-4627-4316
A. Leyva
Centro de Aplicaciones Tecnológicas y Desarrollo Nuclear (CEADEN), La Habana, Cuba
C.M. Cruz
Centro de Aplicaciones Tecnológicas y Desarrollo Nuclear (CEADEN), La Habana, Cuba
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Keywords

Spinel materials (81.05.Ja), Radiation damage (61.80.-d), Threshold displacement energy (61.72.Cc), Lithium-ion batteries (82.45.-h), Atomic displacement cascades (61.82.-d)

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(1)
Computational Analysis of Structural Stability and Resistance to Gamma and Electron Radiation in LMO and LNMO Spinels. Rev. Cubana Fis. 2026, 43 (1), 20-24.
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Abstract

This study investigates the response to gamma and electron radiation of materials used as cathodes in lithium-ion batteries, specifically LiMn2O4 (LMO) and LiNi0.5Mn1.5O4 (LNMO), through the computational analysis of displacement crosssections per atom. The results indicate that the partial substitution of Mn with Ni in LNMO significantly increases radiation resistance, which is attributed to the strengthening of Ni-O covalent bonds, the reduction of Jahn-Teller distortions, and the stabilization of the crystal lattice. Monte Carlo simulations using the MCCM software reveal that LNMO requires energies 1.3 − 1.8 times higher for the initiation of atomic displacement cascades compared to LMO.

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