TY - JOUR
T1 - Structural, electronic and magnetic properties of NiAl and FeAl alloys
AU - Min, B. I.
AU - Oguchi, T.
AU - Jansen, H. J.F.
AU - Freeman, A. J.
N1 - Funding Information:
This work was supportedb y the Air Force Office of Scientific Research( grantno. 81-0024)a nd by a computing grant from NASA Lewis ResearchC enter.The excellenst ervicea t the NASA Lewis ComputingC enter is greatlya ppreciatedW. e would like to thank Raimund Podlouckyf or helpful discussions.
PY - 1986/2
Y1 - 1986/2
N2 - Local density total energy and electronic structure calculations for NiAl, Ni3Al, FeAl and Fe3Al yield lattice constants which agree well with experiment. We find for Ni3Al the Cu3Au structure, and for Fe3Al the DO3 structure as their ground states, NiAl is paramagnetic, Fe3Al ferromagnetic, and Ni3Al and FeAl show weak itinerant magnetic phases.
AB - Local density total energy and electronic structure calculations for NiAl, Ni3Al, FeAl and Fe3Al yield lattice constants which agree well with experiment. We find for Ni3Al the Cu3Au structure, and for Fe3Al the DO3 structure as their ground states, NiAl is paramagnetic, Fe3Al ferromagnetic, and Ni3Al and FeAl show weak itinerant magnetic phases.
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U2 - 10.1016/0304-8853(86)90396-3
DO - 10.1016/0304-8853(86)90396-3
M3 - Article
AN - SCOPUS:0022008766
VL - 54-57
SP - 1091
EP - 1092
JO - Journal of Magnetism and Magnetic Materials
JF - Journal of Magnetism and Magnetic Materials
SN - 0304-8853
IS - PART 2
ER -