First-principles investigation of the Ni-Fe-Al system

Details First-principles investigation of the Ni-Fe-Al system First-principles investigation of the Ni-Fe-Al system

2004-10-12

arxiv.org/abs/cond-mat/0410285v1

Intermetallics 13 (10), 1096 (2005)

Physics

Condensed Matter

Materials Science

27 pages

Scientific paper

By combining ab-initio electron theory and statistical mechanics, the physical properties of the ternary intermetallic system Ni-Fe-Al in the ground state and at finite temperatures were investigated. The Ni-Fe-Al system is not only of high technological interest, but exhibits also rich physics, e.g., a delicate interplay between structure and magnetism over a wide composition range and substantial electronic correlations which is challenging for modern electronic structure methods. The new Stuttgart ab-initio mixed-basis pseudopotential code in the generalized gradient approximation (GGA) was used to determine the energetics in the ground state. Therewith, in combination with the cluster expansion (CE) method a representation of the energy landscape at $T$=0 over the whole Gibbs triangle was elaborated. At finite temperatures, the cluster variation method (CVM) in tetrahedron approximation was employed in order to calculate the ab-initio ternary phase diagram on the bcc and fcc lattice. Thereby, a miscibility gap in the ternary B2 phase was theoretically verified.

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