Ab initio calculations of the phase behavior and subsequent magnetostriction of Fe1−xGax within the disordered local moment picture
| Autor: | Julie B. Staunton, Christopher D. Woodgate, George A. Marchant, Christopher E. Patrick |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Condensed matter physics Alloy Ab initio Order (ring theory) Magnetostriction 02 engineering and technology Electron engineering.material 021001 nanoscience & nanotechnology 01 natural sciences Ab initio quantum chemistry methods Phase (matter) 0103 physical sciences engineering 010306 general physics 0210 nano-technology Galfenol |
| Zdroj: | Physical Review B. 103 |
| ISSN: | 2469-9969 2469-9950 |
| DOI: | 10.1103/physrevb.103.094414 |
| Popis: | A holistic approach for studying both the nature of atomic order and finite-temperature magnetostrictive behavior in the binary alloy Galfenol (${\mathrm{Fe}}_{1\ensuremath{-}x}{\mathrm{Ga}}_{x}, 0\ensuremath{\le}x\ensuremath{\le}0.25$) is presented. The phase behavior is studied via atomistic modeling with inputs from ab initio calculations, and the ordered phases of interest at nonstoichiometric concentrations are verified to exhibit $B2$- and ${D0}_{3}$-like order. The finite-temperature magnetoelasticity of these phases, in particular the magnetoelastic constant ${B}_{1}$, is obtained within the same ab initio framework using disordered local moment theory. Our results provide an explanation for the origin of the experimentally observed peak and subsequent fall in the material's magnetostriction at $x\ensuremath{\sim}0.19$, which has been disputed. In addition, we show that it is possible to enhance the magnetostriction of ${D0}_{3}\ensuremath{-}{\mathrm{Fe}}_{3}\mathrm{Ga}$ by removing a small fraction of electrons from the system, suggesting that a Fe-Ga-Cu or Fe-Ga-Zn alloy could exhibit greater magnetostrictive properties than Galfenol. |
| Databáze: | OpenAIRE |
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