Coulomb's law based interatomic potential for iron crystals in molecular statics applications

In the paper the Coulomb's forces between ions and electrons are used to derive numerically a new interatomic potential for an iron crystal. This potential is then used to simulate the tensile properties of an ideal 3-D crystal in order to obtain the stress-strain data and verify that the transition from elastic to plastic type of deformation for this potential does take place. The convergence trends to a global potential energy minimum show that at higher levels of stresses dislocations are formed. The numerical results show that the new potential qualitatively correctly describes the iron crystal tensile properties. (C) 2014 Elsevier B.V. All rights reserved.