First principles study of breaking energy and mechanical strength of Kevlar-29

  • Harsha Verma
  • B Keshav RaoEmail author
  • Mohan L Verma
  • Jitendra Chauhan


The first principles study is performed for the mechanical strength of Kevlar-29, and is based on density functional theory. The bond strength is investigated relative to the displacement of central nitrogen atom along X, Y and Z directions, respectively. The structural property analysis explains the asymmetric nature. A higher bond breaking energy is observed during compression along Z direction and vice versa for elongation. It is an insulator of forbidden energy gap which increases while compression and reduces during elongation. Crystal orbital overlap population reveals the higher strength of anti-bonding orbitals. It is mechanically stronger along the Z-axis and weaker along the Y-axis.

Graphical abstract


SIESTA density functional theory DOS COOP tensile stress 



The authors gratefully acknowledge the management of Shri Shankaracharya Technical Campus-SSGI for the computing facility in the research laboratory. The first and third authors acknowledge the kind support of the Department of Mechanical Engineering, BIT, Durg.


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Copyright information

© Indian Academy of Sciences 2019

Authors and Affiliations

  1. 1.Department of Mechanical EngineeringBhilai Institute of TechnologyDurgIndia
  2. 2.Department of Applied PhysicsFET-SSGI Shri Shankaracharya Technical CampusBhilaiIndia

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