Theoretical investigation of the Al–Cr–B orthorhombic ternary compounds

摘要: Abstract The Al–Cr–B system is important for the development of oxidation resistant coatings, but fundamental information can rarely be found. In this work, crystal structure, electronic mechanical properties and Debye temperature orthorhombic ternary compounds AlCr 3 B 4 2 at zero pressure have been investigated by means first-principles calculations based on density functional theory. bulk modulus 0 its derivative B′ both as theoretical values are reported first time. band total state (TDOS) partial states (PDOS) calculated in revealing that them exhibit metallic behavior. researched elastic constants, anisotropy, , shear G Young’s E ratio to / microhardness parameter H Poisson’s ν . results indicate Vickers hardness about 30 GPa, high 492.258 GPa 487.406 GPa, respectively. ( Θ D ) a little higher than