UNSPECIFIED. (2002) Magnetochemical origin for Invar anomalies in iron-nickel alloys. PHYSICAL REVIEW B, 66 (1). -. ISSN 1098-0121

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Abstract

Zero- and finite-temperature (T) first-principles calculations versus composition (c) show that magnetochemical effects lead to Invar anomalies in Fe-(Ni, Co, Pt) alloys. Chemical short- or long-range order and negative interatomic exchange interaction of electrons in antibonding majority-spin states force the face-centered-cubic lattice to compete simultaneously for a smaller volume (from antiferromagnetic tendencies) and a larger volume (from Stoner ferromagnetic tendencies). The resulting additional negative lattice anharmonicity is very large for Fe-(Ni, Co) while absent for Fe-Pt. Our results explain the T- and c-dependent behavior of Invar properties, including the lattice softening and thermal expansion of Fe-Ni. In addition, the occurrence of a noncollinear spin structure at T=0 K near Invar can be understood on the basis of our results.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics
Journal or Publication Title:	PHYSICAL REVIEW B
Publisher:	AMERICAN PHYSICAL SOC
ISSN:	1098-0121
Official Date:	1 July 2002
Dates:	Date Event 1 July 2002 UNSPECIFIED
Volume:	66
Number:	1
Number of Pages:	8
Page Range:	-
Identification Number:	10.1103/PhysRevB.66.014416
Publication Status:	Published
URI:	http://wrap.warwick.ac.uk/id/eprint/10670

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