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Interstitial boron in tungsten: Electronic structure, ordering tendencies, and total energy calculations
Author(s) -
Liubich Vlad,
Fuks David,
Dorfman Simon
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)75:4/5<917::aid-qua56>3.0.co;2-o
Subject(s) - tungsten , boron , lattice (music) , dilution , chemistry , density functional theory , electronic structure , fermi level , fermi energy , thermodynamics , density of states , total energy , interstitial defect , condensed matter physics , solid solution , electron , computational chemistry , physics , doping , quantum mechanics , psychology , organic chemistry , acoustics , displacement (psychology) , psychotherapist
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. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 75: 917–926, 1999