First-Principles Calculation of Intermetallics on Novel Anode Materials
Our team proposes the design concept of layered composite electrode materials. Change the single substrate of traditional electrode material by using thermal pressing diffusion welding to synthesize sandwich structure electrode substrate of titanium cladding aluminum. Only Al3Ti phase is obtained in the composite interface. First-principles calculations have been used to calculate the formation enthalpy and binding energies, and the respective order of their value are as follows: AlTi3<AlTi<Al2Ti<Al3Ti,AlTi3<AlTi<Al2Ti<Al3Ti. AlTi3 near Fermi surface is zero and it has good conductivity. It has the strongest bonding capability and stability. Practical application of this new anode in the field of hydrometallurgy has good conductivity, strong adaptability.