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• W3044134297 abstract "Iron and cobalt distannides ce{MSn2} (M = Fe, Co) are regarded as a promising conversion-type anode material for lithium- and sodium-ion batteries, but their properties are not well understood. In this work, we report a first-principles study of alkali metal (A = Li, Na) substitutional effect on the structural, mechanical, lattice vibrational, electronic and defect properties of these distannides. Special attention is paid to systematic comparison between ce{FeSn2} and ce{CoSn2}. Our calculations reveal that M/A substitution induces a lattice expansion and decrease of elastic constants, which is more announced with Na substitution than Li, and moreover changes the elastic property of ce{FeSn2} from ductile to brittle whereas preserves the ductility of ce{CoSn2}. An imaginary phonon frequency mode appears only for ce{FeSn2} and ce{FeNaSn2}, and M/A substitution provokes a definite gap between high and low frequency regions. We perform a careful analysis of electronic density of states, band structures and Fermi surface, providing an insight into difference of electronic structures between ce{FeSn2} and ce{CoSn2}. With further calculation of defect formation energies and alkali ion diffusion barriers, we believe this work can be useful to design conversion-type anode materials for alkali-ion batteries." @default.
• W3044134297 created "2020-07-29" @default.
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• W3044134297 date "2020-07-23" @default.
• W3044134297 modified "2023-09-25" @default.
• W3044134297 title "Influence of M/A substitution on material properties of intermetallic compounds MSn$_2$ (M = Fe, Co; A = Li, Na): A first-principles study" @default.
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• W3044134297 doi "https://doi.org/10.48550/arxiv.2007.11825" @default.
• W3044134297 hasPublicationYear "2020" @default.
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