Artigo de Periódico
Interstitial Boron in Tungsten: Electronic Structure, Ordering Tendencies, and Total Energy Calculations
Fecha
1999Registro en:
0020-7608
v. 75
Autor
Liubich, Vlad
Fuks, David
Dorfman, Simon
Liubich, Vlad
Fuks, David
Dorfman, Simon
Institución
Resumen
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.