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

      YANHUAI DING WENWU JIANG XIANQIONG TANG

      Volume 45 Published: 17 December 2022 Article ID 0253

    • Fulltext

       

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/boms/045/0253

    • 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

       

      YANHUAI DING1 WENWU JIANG1 2 XIANQIONG TANG1

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

    • Dates

       
      Published
      17 December 2022
      Manuscript received
      20 May 2022
      Accepted
      19 August 2022
      Final version published online
      17 December 2022

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