Using modified potential to account for non-zero temperature in molecular statics for crystals

A modified interatomic potential, which allows taking into account the thermal expansion of the bonding distance at the non-zero temperature and thus the application of the molecular statics to study the effect of temperature on fracture in crystals, is suggested. The approach is demonstrated on a 2D imperfect crystal in which the interatomic pair-wise forces are governed by the Lennard–Jones type potential. A comparison of stress–strain curves, dislocation formation and fracture, and transformation of interatomic forces is made for a crystal with deficiency at zero and non-zero temperatures.