“…Since the discovery of superconductivity in MgB 2 there have been many theoretical studies of this system ,,,− as well as of chemically related systems such as AlB 2 and Mg 1− x Al x B 2 . ,,,,, Most of these studies have focused on establishing first-principles based models for the high superconducting transition temperature in MgB 2 , which involves calculating elastic properties, phonon spectra, and the electronic structure, as well as the coupling between phonons and electrons within BCS-like frameworks. To the best of our knowledge, there are no studies of MgB 2 or other transition metal borides based on simulations using semiempirical potentials and, partially for this reason, there are no theoretical investigations of extended defects in MgB 2 or in particular Mg 1− x Al x B 2 where the distribution of Al is known to create nonstandard behavior.…”