A Comparative analysis of the physical properties of predicted MAX phases V2SnN and V2SnB with the synthesized V2SnC: Insights from DFT calculations

Abstract

The M_n+1AX_n phases, known for their unique combination of metallic and ceramic properties, have attracted significant attention due to their potential applications in extreme environments. In this study, we use density functional theory to investigate the structural, electronic, elastic, mechanical, and thermodynamic properties of V₂SnX (X = B and N) compounds. Our results confirm that both compounds are elastically, thermodynamically, and dynamically stable, with a ductile nature. The metallic behavior is further supported by electronic band structures and density of states analysis, with V-d states playing a key role in electrical conductivity. Using the quasi-harmonic Debye model, we also examine the effects of temperature and pressure, finding that the bulk modulus and Debye temperature decrease with rising pressure below 50 GPa. Based on these findings, V₂SnX compounds are ideal candidates for high-performance applications in harsh conditions, where materials need to maintain stability, conductivity, and resistance to thermal and mechanical stress.