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>Magnetic moment and atomic volume in supersaturated Fe-Cu solid solutions: Ab initio calculations compared with experiments
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Magnetic moment and atomic volume in supersaturated Fe-Cu solid solutions: Ab initio calculations compared with experiments
The properties of nonequilibrium face-centered-cubic (fcc) and body-centered-cubic (bcc) Fe-Cu alloys werestudied using the first-principles full-potential linearizedaugmented plane wave method within the generalized gradientapproximation. The ab initio calculation results are comparedquantitatively with the magnetic moment and atomic volumeobserved for mechanically alloyed Fe_xCu_(100-x) (x = 0 to100) supersaturated bcc and fcc solid solutions. The calculationsshow that Cu alloying leads to a small enhancement of themagnetic moment of bcc Fe. The fcc Fe moment, on the otherhand, experiences a more pronounced increase into a high-spinstate upon alloying with Cu. It reaches approximately the samevalue as that in the bcc alloys for all Cu concentrations wherefcc solutions are obtained in experiments, corroboratingprevious ah initio calculations using different methods. Themagnetic moment increases are accompanied by an atomicvolume expansion. Both the calculated moment and volumebehavior are in good agreement with those measured for fcc andbcc Fe-Cu solutions. The magnetovolume expansion uponmagnetic interaction between the alloyed Fe and Cu, rather thanthe positive heat of mixing, constitutes the primary reason forthe atomic volume increase observed.
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