Exploring the structural,electronic, elastic and thermodynamic properties of TM5Sn2Si (TM=Nb, Cr, W, Mo, Ti, Re) based on first-principles calculations

Abstract

The study investigates some physical properties of TM₅Sn₂Si (TM = Nb, Cr, W, Mo, Ti, Re), including formation enthalpy and thermodynamic stability, elastic constants and elastic modulus, Poisson's ratio and hardness, band structure, electronic density of state and the difference density of electron, Debye temperature and the minimum thermal conductivity employing first-principles calculations. All TM₅Sn₂Sis phases have thermodynamic stability and metal behavior. Additionally, All TM₅Sn₂Sis phases are elastic anisotropic, and W₅Sn₂Si, Mo₅Sn₂Si, Re₅Sn₂Si are ductile materials, Nb₅Sn₂Si and Ti₅Sn₂Si are brittleness. Cr₅Sn₂Si embody ductile material. All TM₅Sn₂Sis phases own the higher Young's modulus and each material has anisotropy of Young's modulus. Besides, all TM₅Sn₂Sis phases carry the higher Debye temperature and higher the minimum conduction, they are potentially materials for thermal barrier coatings. Moreover, the thermal conductivity of these compounds is anisotropic.