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26 April 2024 |
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Influence of M/A substitution on material properties of intermetallic compounds MSn$_2$ (M = Fe, Co; A = Li, Na): A first-principles study | | Chol-Jun Yu
; Un-Song Hwang
; Yong-Chol Pak
; Kyonga Rim
; Chol Ryu
; Chon-Ryong Mun
; Un-Gi Jong
; | | Date: |
23 Jul 2020 | | 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. | | Source: | arXiv, 2007.11825 | | Services: | Forum | Review | PDF | Favorites | |
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