A molecular dynamics-aided fracture mechanics parameter and its application to a tensile problem (Q1898448)

This paper presents a variant of the molecular dynamics (MD) method to investigate dynamically fracture on atomic level (e.g. dislocation nucleation from a crack tip, stress distribution near a crack tip, crack propagation on grain boundaries). A new parameter is introduced --- the so-called ``\(H\)-sum'' --- that is able to describe fracture toughness of a cracked body using the atomic model. The analysis of a tensile problem of \(\alpha\)-iron at a very low constant temperature (by the velocity scaling scheme) shows correctness and adequacy of the \(H\)-sum in discussing fracture from a viewpoint of MD simulation. Comparison with previous results obtained by other MD techniques are also given.