Park, JongeeFatima, Syeda AfrinishMetallurgical and Materials Engineering2024-09-102024-09-10202402352-152X2352-153810.1016/j.est.2024.1131112-s2.0-85199527694https://doi.org/10.1016/j.est.2024.113111https://hdl.handle.net/20.500.14411/7291A comprehensive analysis of the structural, electronic, and thermal properties of TiC3 has been conducted. The calculated thermal expansion coefficient throughout a significant portion of the temperature range leads to a negative value underscoring the material's significance. The carbon-rich polytype of titanium carbide (TiC3) is being proposed for the first time as an anode material for calcium-ion batteries (CIB). The adsorption of Ca2+ ions has been determined to be favorable, with high accommodation of guest atoms and sufficiently rapid ionic mobility. The total volume expansion for a maximum Ca2+ adsorbed TiC3 configuration is calculated to be 8.2 %, which is lower compared to other anode materials for CIBs. Through the calciation of TiC3 up to the highest Ca2+ concentration (Ca7TiC3), an exceptionally high theoretical capacity of 2236 mAh/g has been achieved. Regarding battery rate capability, the lowest diffusion barrier calculated is 0.13 eV, with a remarkably high diffusion coefficient along the corresponding pathway equal to 10-3 cm2/s, indicating the ease of Ca ion movement within the host material. Furthermore, the equilibrium distance (2.5 & Aring;) between our host and guest atoms indicates a robust interaction between them. These findings lay the groundwork for the development of high-performance anode materials for CIBs.eninfo:eu-repo/semantics/closedAccessCalcium-ion batteriesDFTAnodeTheoretical capacityVolume expansionArticleQ1Q198WOS:001284342900001