Premium
A density‐functional study of the phase diagram of cementite‐type (Fe,Mn) 3 C at absolute zero temperature
Author(s) -
Von Appen Jörg,
Eck Bernhard,
Dronskowski Richard
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21557
Subject(s) - phase diagram , density functional theory , absolute zero , cementite , chemistry , magnetic moment , condensed matter physics , range (aeronautics) , phase (matter) , mixing (physics) , thermodynamics , metal , computational chemistry , materials science , crystallography , physics , microstructure , quantum mechanics , austenite , organic chemistry , composite material
The phase diagram of (Fe 1− x Mn x ) 3 C has been investigated by means of density‐functional theory (DFT) calculations at absolute zero temperature. The atomic distributions of the metal atoms are not random‐like as previously proposed but we find three different, ordered regions within the phase range. The key role is played by the 8 d metal site which forms, as a function of the composition, differing magnetic layers, and these dominate the physical properties. We calculated the magnetic moments, the volumes, the enthalpies of mixing and formation of 13 different compositions and explain the changes of the macroscopic properties with changes in the electronic and magnetic structures by means of bonding analyses using the Crystal Orbital Hamilton Population (COHP) technique. © 2010 Wiley Periodicals, Inc. J Comput Chem 2010