Papers by Author: Tuo Chen

Abstract: The crystal structure, electronic structure and ferromagnetic properties of the transition metals M (where M=Co, Ag) doped rutile TiO₂ are studied by using first-principles calculations based on the density functional theory (DFT) and projector augmented wave (PAW) pseudo-potentials (PP) method. In the doped system M₂Ti₁₄O₃₂, the two doping atoms tend to align along c axis in the stablest configuration state. When M represents Co atom, the ferromagnetic state is favorable with magnetic moments of 0.99μB per Co atom, while Ag₂Ti₁₄O₃₂ has no magnetic moment. Doping atoms induce new energy level, which reduces band gap, decreases Fermi energy level and thus considerably affects the optical absorption and photocatalytic activities of TiO₂ under visible light irradiation.

Abstract: The microstructures and the solidification processes simulation of multi-principal high-entropy alloy FeCoNiCrMn were studied by using both experimental and computational approaches. The microstructures were identified by methods of XRD, SEM and EDS. The solidification process was simulated by Scheil-Gulliver solidification model. The alloy mainly forms a single FCC solid solution, but Mn atoms, as well as Ni atoms tend to be enriched in residual liquid phase during the solidification process. These atoms show interdendritic segregation. Present experimental results and computational results are supported each other well.