Structural analysis of Fe₂VAl based full-Heusler alloys using vesta

¹ K. S. Saket P. G. College, Ayodhya, U.P. 224123, India.
² Dr. Rammanohar Lohia Avadh University, Ayodhya, U. P. 224001, India.
³ Kisan Post Graduate College, Bahraich, U.P. 271801, India.
⁴ Maa Pateswari University, Balrampur, U. P. 271201, India.

^* Corresponding author: This email address is being protected from spambots. You need JavaScript enabled to view it.

Published online: 5 March 2026

Abstract

Spontaneous orientation of magnetic moments in a particular direction gives rise to strong magnetization called ferromagnetism. The phenomenon of ferromagnetism in magnetic materials has been widely used in order to fabricate the magnetic based devices such as random-access memory, spin valves and spin switches. Although, several difficulties have been found to fabricate these materials due to the evolution swapping and disorder during the fabrication which significantly affects the magnetic behavior in the samples. In order to analyze the swapping, voids and disorders, we report the simulation of X-Ray diffraction (XRD) pattern of Fe₂VAl full-Heusler alloy with the implantation of swapping between the elements having equivalent electronegativity and atomic size, and substituting other elements at the Fe, V and Al site. First two peaks observed called superlattice peaks in the XRD pattern have been found to be very sensitive even for the small amount of swapping/disorder of the atoms. Therefore, we have plotted the intensity ratio of these two peaks corresponding to the systematic swapping between the atoms. These results suggested that the elements at their respective sites are responsible for the scattering of the X-Ray and scattering factors of any elements depends not only that particular elements but their chemical surrounding also. This study will help to analyze the experimental XRD data with the simulated one along with the swapping/disorder between the atoms up to some extent.