Abstract
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.
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