First-principles investigation of the Ni-Fe-Al system
| dc.creator | Lechermann, Frank | |
| dc.creator | Faehnle, Manfred | |
| dc.creator | Sanchez, Juan M. | |
| dc.date | 2004-10-12 | |
| dc.date.accessioned | 2026-07-07T06:25:05Z | |
| dc.date.available | 2026-07-07T06:25:05Z | |
| dc.description | 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. | |
| dc.description | 27 pages | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0410285 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0410285 | |
| dc.identifier | Intermetallics 13 (10), 1096 (2005) | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/96749 | |
| dc.subject | Materials Science | |
| dc.title | First-principles investigation of the Ni-Fe-Al system | |
| dc.type | text |