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

Bulletin of Materials Science

B KESHAV RAO^2¹  HARSHA VERMA^1² 

[1]Department of Applied Physics, FET-SSGI Shri Shankaracharya Technical Campus, Junwani, Bhilai 490020, India^2

[2]Department of Mechanical Engineering, Bhilai Institute of Technology, Durg 491001, India^1

关键词: SIESTA;    density functional theory;    DOS;    COOP;    tensile stress.;   

DOI  :  

学科分类：材料工程

来源: Indian Academy of Sciences

【 摘 要 】

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.

【 授权许可】

CC BY