Abstract
Nonempirical study of the site preference occupation for Ni, Ti, and Cr substituting for Fe in Fe0.75-xMexAl0.25 has been carried out for a number of Me dopant concentrations in the framework of the coherent potential approximation. Obtained values of total energies confirmed experimental observations that Ni atoms occupy the sublattice Fe(1) (see Fig. 1), Ti atoms occupy the sublattice Fe(2), and Cr atoms do not show any preference in substitution of Fe in Fe0.75-xMexAl0.25. We demonstrated also that Ni addition to Fe0.75-xMexAl0.25 does not change the type of bonding in Fe0.75-xNixAl0.25, while Cr and Ti additions lead to sufficient hybridization of d-electrons.
Original language | English |
---|---|
Pages (from-to) | 1478-1490 |
Number of pages | 13 |
Journal | International Journal of Quantum Chemistry |
Volume | 90 |
Issue number | 4-5 |
DOIs | |
State | Published - 15 Nov 2002 |
Event | Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology - St. Augustine, FL, United States Duration: 23 Feb 2002 → 1 Mar 2002 |
Keywords
- Alloying elements
- Fe substitution
- Ni, Ti, and Cr
- Site preference occupation
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry