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Ab initio study of energy parameters in DO 3 phase of Fe–Al alloy
Author(s) -
Dorfman Simon,
Liubich Vlad,
Fuks David
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<927::aid-qua57>3.0.co;2-i
Subject(s) - alloy , stoichiometry , ab initio , chemistry , thermodynamics , phase (matter) , mixing (physics) , scattering , coherent potential approximation , ab initio quantum chemistry methods , transformation (genetics) , stability (learning theory) , energy (signal processing) , electronic structure , condensed matter physics , computational chemistry , physics , quantum mechanics , molecule , biochemistry , organic chemistry , gene , machine learning , computer science
In the nonempirical approach based on the coherent potential approximation (CPA), we investigate the concentration dependence of the energy parameters which describe the stability of the disordered Fe–Al alloy and the phase transformation in B2 and DO 3 phases. We based our calculations on the most attractive feature of CPA to be applicable to the direct calculations of the electronic structure of random or partially ordered alloys. The procedure described in our study [D. Fuks and S. Dorfman, Solid State Commun. 90 , 773 (1994)] for the estimation of the parameters of the effective mixing potential is realized for different phases in the stoichiometric composition. Calculation data for different concentrations of Fe–Al alloy are used to extract the interaction parameters V (0), V ( k 1 ), and V ( k 2 ). These energy parameters are compared with the parameters treated from the diffuse X‐ray scattering data. We show that the interaction parameters for Fe–Al alloys strongly depend on the concentration. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 75: 927–941, 1999