Open AccessUpdating the calculation of the concentration dependence of full energy and formation energy of sigma-phase of the Fe-V system for the basic state
Author(s) -
A. L. Udovsky,
M V Kupavtsev
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1658/1/012067
Subject(s) - sigma , wien2k , phase (matter) , lattice (music) , work (physics) , ground state , quantum , energy (signal processing) , thermodynamics , materials science , physics , condensed matter physics , atomic physics , quantum mechanics , electronic structure , local density approximation , acoustics
The purpose of this work is to study the region of existence of the sigma phase of the Fe-V system. Since this phase is stable up to low temperatures, up to temperature of the ground state, at which quantum-mechanical calculations are carried out. This one allows testing quantum-mechanical calculations for sigma – phase Fe-V alloys. The original algorithm for calculating the minimum total energy was developed and tested depending on two independent variables [1, 2, 3]. The optimized values of the lattice parameters for the σ-phase alloys of the Fe-V system are calculated. Dependence of the mixing energy of the σ – phase as a function of the composition x (V) of the sigma - phase of the Fe-V system was obtained. The calculations were carried out using the license package of quantum-mechanical calculations WIEN2k.