https://doi.org/10.1140/epjb/e2003-00021-y
Electronic structure calculations of Fe-rich ordered and disordered Fe-Al alloys
1
Elektrika eta Elektronika Saila, Zientzi Fakultatea, Euskal Herriko Unibertsitatea UPV-
EHU, 644PK Bilbao, Spain
2
Elektrika eta Elektronika Saila, Zientzi Fakultatea, Euskal Herriko Unibertsitatea UPV-
EHU, 644PK Bilbao, Spain
3
Dpto. Física Aplicada II, Facultad de Ciencias, Universidad del País Vasco UPV-EHU
Apdo. 644 Bilbao, Spain
Corresponding author: a eaf@we.lc.ehu.es
Received:
7
May
2002
Revised:
20
September
2002
Published online:
4
February
2003
Tight Binding Linear Muffin-Tin Orbital (TB-LMTO) electronic calculations are presented for the magnetic and structural properties of ordered and disordered FeAl alloys. The total energy, bulk modulus, lattice parameter and magnetic moments of B2, D03 and B32 ordered structures and A2 disordered structure were calculated for different compositions. The different structures are obtained by varying the position of Fe and Al atoms in a BCC superstructure. In this way, we examine the order-disorder transition that takes place in these alloys. Disordered alloys present both larger Fe magnetic moment and lattice parameter than ordered ones. In this work comparison of the calculated quantities with available experimental results is provided and it can be concluded that the results are in quantitative agreement with the experimental trends.
PACS: 71.15.Ap – Basis sets (plane-wave, APS, LCAO, etc.) and related methodology (scattering methods, ASA, linearized methods) / 71.15.Dx – Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction) / 71.15.Nc – Total energy and cohesive energy calculations / 71.20.Lp – Intermetallic compounds
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2003
