First-principles investigation of the Ni-Fe-Al system
Abstract
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 =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.
Keywords
Cite
@article{arxiv.cond-mat/0410285,
title = {First-principles investigation of the Ni-Fe-Al system},
author = {Frank Lechermann and Manfred Faehnle and Juan M. Sanchez},
journal= {arXiv preprint arXiv:cond-mat/0410285},
year = {2007}
}
Comments
27 pages