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

Article

关键词: INITIO MOLECULAR-DYNAMICS;    ELECTRONIC-STRUCTURE;    POTENTIAL MODEL;    FE-NI;    TRANSITION;    APPROXIMATION;    INSTABILITIES;    MAGNETISM;    DISORDER;   

DOI  :  10.1103/PhysRevB.95.174432

来源: SCIE

【 摘 要 】

Thermal lattice expansion of the Invar Fe0.65Ni0.35 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 a 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 to 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.

【 授权许可】

Free