, Volume 23, Issue 10, pp 2715–2720 | Cite as

Ab initio study of mechanical strength of solid polymer electrolyte (PEO)5LiClO4

  • Mohan L Verma
  • B. Keshav RaoEmail author
  • Rachna Singh
  • Durga Banchor
  • Homendra D Sahu
Original Paper


Mechanical strength is one of the significant properties of any solid polymer electrolyte of electrochemical devices, therefore; the ab initio study based on density functional theory is performed, and the bond strength of Poly ethylene oxide (PEO)5 polymer without and with Lithium Perchlorate (LiClO4) is investigated. The central oxygen atom of PEO is displaced till to respective bond is broken along X, Y, and Z directions, respectively. The same is simulated in the presence of LiClO4 and the minimum bond breaking energy which is also called the mechanical strength is calculated along three directions. Higher energy is required in compression of (PEO)5 along x and y axes than expansion, and vice versa along z axis. The same is observed for (PEO)5-LiClO4 polymer electrolyte along x and y axes, along z direction; the energy required is nearly same for compression/expansion. Due to this energy, crystalline nature of a polymer is reduced and amorphous nature is increased. In DOS analysis, the forbidden energy gap of (PEO)5-LiClO4 is reduced by 1.0 eV than (PEO)5; it causes to increase the lithium cation concentration and the ionic conductivity.


Density functional theory Siesta Simulation Density of states 

JEL classifications

61.43.Bn 66.10.Ed 71.15.Mb 72.80.Tm 



We gratefully acknowledge the kind support of the management of Shri Shankaracharya Technical Campus-SSGI. Helpful discussions with Prof. Ravindra Pandey (Michigan Technological University, USA) and Dr. Rodrigo Garcia Amorim (Universidade Federal Fluminense-UFF, Brazil) are acknowledged.


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Copyright information

© Springer-Verlag Berlin Heidelberg 2017

Authors and Affiliations

  • Mohan L Verma
    • 1
  • B. Keshav Rao
    • 1
    Email author
  • Rachna Singh
    • 2
  • Durga Banchor
    • 1
  • Homendra D Sahu
    • 1
  1. 1.Computational Nanoionics Research Lab, Department of Applied PhysicsFET-SSGI, Shri Shankaracharya Technical CampusBhilaiIndia
  2. 2.Uday Prasad Government PolytechnicDurgIndia

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