科研之友
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摘要
The alloying effects of V on structural, elastic and electronic properties of TiFe2 phase were investigated by the first-principles calculations based on the density functional theory. The calculated energy properties including cohesive energy and formation enthalpy indicate V atom would preferentially substitute on 6h sites of Fe atoms in the lattice of TiFe2 to form the intermetallic Ti4Fe7(V). The calculated results of polycrystalline elastic parameters confirm that the plasticity of TiFe2 would be improved with the addition of V. By discussing the percentage of elastic anisotropy, anisotropy in linear bulk modulus and directional dependence of elastic modulus, it is revealed that the anisotropy of TiFe2 and Ti4Fe7(V) is small. Finally, the density of states, charge density distribution and Mulliken population for TiFe2 and Ti4Fe7(V) were calculated, suggesting there is a mixed bonding with metallic, covalent and ionic nature in TiFe2 and Ti4Fe7(V) compounds. These results also clarify that the reason for the improvement of plasticity with the addition of V in TiFe2 is the weakened bonding of covalent feature between Ti and V atoms.
