XRD simulation through vesta for the associated structure of Co₂MnSi and Co₂FeSi full-Heusler alloys

¹ Kisan Post Graduate College, Bahraich, U.P. 271801, India.
² Maa Pateswari University, Balrampur, U. P. 271201, India.
³ Dr. Rammanohar Lohia Awadh University, Ayodhya, U. P. 224001, India.
⁴ CSIR-National Physical Laboratory, New Delhi, 110012, India.
⁵ Lal Bahadur Shashtri Degree College, Gonda, 271003, U. P. India.

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Published online: 5 March 2026

Abstract

Among all the full-Heusler alloys, Co₂MnSi and Co₂FeSi alloys have been exhibited to be tremendous magnetic behavior such as high magnetic moment, half-metallicity and high Curie temperature. Magnetic moments are found to be highest value for the fully ordered sample and half-metallicity drastically reduces with disorder/swapping of elements. Hence, analysis of disorder/swapping is very trivial for achieving the highest magnetic moment and preserving half-metallicity in such type of alloys. Here, we have simulated the X-Ray Diffraction pattern using Vesta software for parent materials as well as associated with disordered and swapping with other elements. Super reflection peaks obtained from the simulated data are found to be very sensitive even for the small amount of swapping. Therefore, we have plotted the ratio of super reflection peaks and compared with the scattering factor data collected from the NIST, USA. Tetragonal distortion has also been revealed in the cubic structure; hence we have simulated the XRD pattern for the distorted sample also. Scaling of magnetization value have also been calculated from the Slater-Pauling rule and these values have compared with the experimental results available in the literature. This study will help researchers to understand and compare their experimental XRD results with simulated one.