Open AccessApplication of new method in quantum-mechanical calculations of the structural properties and the formation energy of the ordered Mu - phase in the Fe - Mo system
Author(s) -
A. L. Udovsky,
Dmitry Vasilyev
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2052/1/012048
Subject(s) - stoichiometry , hexagonal crystal system , relaxation (psychology) , materials science , lattice (music) , quantum , range (aeronautics) , crystal structure , phase (matter) , lattice energy , crystallography , thermodynamics , condensed matter physics , chemistry , physics , quantum mechanics , psychology , social psychology , organic chemistry , acoustics , composite material
A new technique of finding the minimum total energy, calculated by quantum mechanical calculations, for hexagonal Mu- (μ-) phases of stoichiometric compositions taking into account relaxation, as well as optimized crystal lattice parameters for different compositions in the Fe-Mo system, has been applied. The convergence of the total energy is investigated as a function of the number of plane waves ( k ) in the range 2000 ÷ 10 5 . Differences in the structural energies between bcc, C14 Laves and μ- phases of pure components, as well as the formation energies of μ- phases of stoichiometric compositions Fe 9 Mo 4 , Fe 7 Mo 6 and Fe 6 Mo 7 are calculated.