Thermomechanical analysis of the new ferromagnetic MAX-phase compound Mn2VSnC2: Insights from DFT calculations

Abstract

MAX-phase compounds have recently gained increased technical interest owing to their distinctive characteristics that combine the inherent properties of metals and ceramics, making them suitable for various high-level industrial applications. Based on this vision, we report a detailed theoretical study of a new quaternary ferromagnetic MAX-phase compound Mn₂VSnC₂. We found that Mn₂VSnC₂ is mechanically and thermodynamically stable in α-polymorph ferromagnetic ordering. The macroscopic mechanical properties showed that Mn₂VSnC₂ was ductile (i.e., tolerant to damage). The obtained high melting and Debye temperatures validated the possible application of Mn₂VSnC₂ in harsh environmental applications. The electronic structures revealed that this compound exhibited metallic behaviour. Furthermore, we analysed the effects of pressure and temperature on different properties. Finally, the findings established that the title compound has good thermomechanical efficiency.