First-principles modeling of the Invar effect in Fe65Ni35 by the spin-wave method

Abstract

Thermal lattice expansion of the Invar Fe65Ni35 alloy is investigated in first-principles calculations using the spin-wave method, which is generalized here for the ferromagnetic state with short range order. It is shown that magnetic short-range order effects make substantial contribution to the equilibrium lattice constant and cannot be neglected in the accurate ab initio modeling of the thermal expansion in Fe-Ni alloys. We also demonstrate that at high temperatures, close and above the magnetic transition, magnetic entropy associated with transverse and longitudinal spin fluctuations yields a noticeable contribution to the equilibrium lattice constant. The obtained theoretical results for the temperature dependent lattice constant are in semiquantitative agreement with the experimental data apart from the region close the magnetic transition.

12 pages, 10 figures, 1 table

References in corpus (2)

• Atomic configuration and properties of austenitic steels at finite temperature: The effect of longitudinal spin fluctuations
• Numerical Simulations of the Invar Effect in Fe-Ni, Fe-Pt, and Fe-Pd Ferromagnets

Cited by in corpus (4)

• Longitudinal spin fluctuations in bcc and liquid Fe at high temperature and pressure calculated with a supercell approach
• First Principles Theory of the Pressure Induced Invar Effect in FeNi Alloys
• Random iron-nickel alloys: From first principles to dynamic spin fluctuation theory
• Simulation of thermodynamic properties of magnetic transition metals from an efficient tight-binding model