A simpler technique for determining substitutional solute-screw dislocation interaction energies in BCC structures useful for estimating solid solution screw strengthening

A new simpler method of calculating solute-screw dislocation interaction energies in BCC structures using a combination of row potential formalism and non-linear elasticity dilatational field at the core of screw dislocations is presented. Such a technique is used with simple interatomic potentials as well as first principles calculations and applied to solutes in pure Nb, NbTaTi and NbTiZr. The row potential results are compared with direct calculations of solute – screw dislocation core interaction energies and shown to be in fairly good agreement. The significance of this developed technique aims at expediting the design processes for body-centered cubic refractory complex concentrated alloys, renowned for their robust high-temperature strength, which hold immense promise in aerospace applications. The method`s rapid and dependable nature offers a valuable tool for tailoring and optimizing the properties of these alloys, facilitating their potential use in high-performance aerospace engineering.