Simulation of X-Ray Diffraction Data of Cr-Doped Mn

Quaternary Heusler alloys have attracted considerable attention due to their structural versatility, tunable magnetic properties, and potential for spintronic applications. Here, we have simulated the X-Ray Diffraction data for systematic substitution of the Mn2−xNi1−xCr2xSn system (0 ≤ x ≤1.0) alloy where substitution of Cr at Ni and Mn site has been employed in Mn2NiSn parent cubic structure. Structural analysis through simulated X-ray Diffraction data obtained from Vesta have performed from the ratio of super reflection peaks associated with the cubic phase. Although, XRD data is not reliable for the analysis of swapping of substituted atoms due the equivalent atomic size and electro-negativity between them. Neutron diffraction technique is best suitable for the exact analysis of occupation of elements at their respective site. However, we have found a significant change in the intensity of simulated XRD pattern and hence focused on the highly sensitive peaks. Magnetic properties of these materials have been found to be strongly correlated with the structure, substitution, doping, swapping of elements. Hence, we have particularly focused on the Cr substitution at both Mn and Ni site and noted the change in the intensities of super reflection peaks. Experimental work is currently going on these materials also.