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https://repositorio.ufba.br/handle/ri/12441
metadata.dc.type: | Artigo de Periódico |
Title: | Interstitial Boron in Tungsten: Electronic Structure, Ordering Tendencies, and Total Energy Calculations |
Other Titles: | International Journal of Quantum Chemistry |
Authors: | Liubich, Vlad Fuks, David Dorfman, Simon |
metadata.dc.creator: | Liubich, Vlad Fuks, David Dorfman, Simon |
Abstract: | 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. |
Keywords: | electronic structure solid solutions tungsten W—B CPA |
Publisher: | International Journal of Quantum Chemistry |
URI: | http://www.repositorio.ufba.br/ri/handle/ri/12441 |
Issue Date: | 1999 |
Appears in Collections: | Artigo Publicado em Periódico (FIS) |
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