• A DFT study on the mechanical properties of Co$_9$S$_8$ during the lithiation/sodiation process

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    • Keywords


      Cobalt sulphides; DFT; mechanical properties; lithiation process; modulus.

    • Abstract


      Cobalt sulphides, including CoS, CoS$_2$, Co$_3$S$_4$ and Co$_9$S$_8$, have been studied as potential anode materials for Li- and Na-ion batteries. However, the mechanical properties of the cobalt sulphides have not been intensively investigated.In this work, density functional theory (DFT) calculation was employed to study the mechanical properties of the cobalt sulphides mentioned above. Besides, the mechanical properties of final products of lithiation/sodiation of Co$_9$S$_8$ have been calculated, including the bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio. This work provides an insight into understanding the electrochemical performance of Co$_9$S$_8$ material as anode material for Li- andNa-storage during the cycling process.

    • Author Affiliations



      1. Institute of Rheological Mechanics, Xiangtan University, Xiangtan 411105, China
      2. School of Civil Engineering, Wuhan University, Wuhan 430072, China
    • Dates

  • Bulletin of Materials Science | News

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