Physics

The comparative results of the thermodynamic and first-principle modeling of disordered solutions of the Fe–V system

A. A. Mirzoev, A. V. Verkhovykh

South Ural State University, Chelyabinsk, Russian Federation

Abstract: This paper considers the concentration dependences of the average magnetic moment of the Fe–V system and solution enthalpy as a function of the vanadium concentration from 1 to 10 at% for a disordered Fe–V solid solution in an orderly magnetic state using first-principle calculations of the electronic structure in the WIEN2k software package. The results are compared with data obtained using CALPHAD-models in previous studies. A conclusion about the prospects of finding a possible inversion of the short-range order in Fe–V alloys similar to the inversion in Fe–Cr systems has been made on this basis.

Keywords: ab initio modeling, Fe–V solid solutions, magnetic moments, solution enthalpy.

UDC: 544.222

Received: 22.08.2023

DOI: 10.14529/mmph230408