Chemical Bond and Property of TiB2/Cu Composite and Doped Series
The related single phases, composites of TiB2/Cu and doped with Fe or Mo series were calculated by the density function and discrete variational method (DFT-DVM) to study the relation among electronic structure, chemical bond and properties. When Fe or Mo is doped into composite, the ionic and covalent bond become stronger, and the interaction between Cu and TiB2 phases also becomes stronger. The influence of doping Mo is more obvious than that of doping Fe. The results are consistent with the experiment that additives of Mo and Fe can improve preparation of TiB2/Cu composite, and effect of additive of Mo is more obvious than that of Fe.
Guojun Zhang and Jessica Xu
X. M. Min and H. F. Liu, "Chemical Bond and Property of TiB2/Cu Composite and Doped Series", Advanced Materials Research, Vols. 160-162, pp. 140-145, 2011