Interstitial boron in tungsten: Electronic structure, ordering tendencies, and total energy calculations

Small amounts of additives sufficiently change the structure of the parent lattice. Boron forms dilute interstitial solid solutions in the tungsten host. In the framework of liner density functional theory, we study the conditions of the formation of W - B solid solutions. On the basis of the coherent potential approximation (CPA), we consider ordering tendencies, study the electronic structure, and provide total energy calculations. Results of nonempirical calculations predict the anomalous behavior of the coefficient of concentration dilatation of the lattice and a nonmonotonic behavior of electron density of states at the Fermi energy with the concentration dilution.