The Ni （001） surface, Ni3Nb （001） surface and Ni （001）/Ni3Nb （001） interfaces were studied using the first-principles pseudopotential plane-wave method. The adhesion work, thermal stability and electronic structure of Ni/Ni3Nb （001） interfaces were calculated to expound the influence of atom termination and stacking sequence on the interface strength and stability. Simulated results indicate that Ni and Ni3Nb （001） surface models with more than eight atomic layers exhibit bulk-like interior. The （Ni＋Nb）-terminated interface with hollow site stacking has the largest cohesive strength and critical stress for crack propagation and the best thermal stability among the four models. This interfacial Ni and the first nearest neighbor Nb atoms form covalent bonds across the interface region, which are mainly contributed by Nb 4d and Ni 3d valence electrons. By comparison, the thermal stability of Ni/Ni3Nb （001） interfaces is worse than Ni/Ni3A1 （001） interface, implying that the former is harder to form. But the Ni/Ni3Nb interface can improve the mechanical properties ofNi-based superalloys.
Two types of dendrite tip splitting including dendrite orientation transition and twinned-like dendrites in Fe-C alloys were investigated by phase-field method. In equiaxed growth, the possible dendrite growth directions and the effect of supersaturation on tip splitting were discussed; the dendrite orientation transition was observed, and it was found that the orientation regions of anisotropy parameters were reduced from three to two with increasing the supersaturation, which was due to the effect of interracial anisotropy controlled by the solute in front of S/L interface changing with the increase of supersaturation. In directional solidification, it was found that the twinned like dendrites were formed with the fixed anisotropy couples and no seaweed dendrites were observed; these were concluded from the results of competition between process anisotropy and inherent anisotropy. The formation process of twinned-like dendrite was investigated by tip splitting phenomenon, which was related to the chan ges of dendrite tips growth velocity. Then, the critical speed of tips splitting and solute concentration of twinned-like dendrites were investigated, and a new type of microsegregation in Fe-C alloys was proposed to supplement the dendrite growth theories.
Electrochemical impendence spectroscopy （EIS） is applied to investigate the dissolution behavior of Al-Zn alloys in 3% NaCl solution at different polarization potentials. A new reaction model is proposed, and the activation mechanism of zinc in Al-Zn alloys is achieved. There are three intermediates in the dissolution process： Znad^＋, Znad^2＋ and Alad^＋, ,of which only Zni can activate Al-Zn alloys. Most Znnd^＋ is produced by β-phase,and the alloys with 2. 3% - 3. 8% （wt） Zn dissolve rapidly. The Al-Zn alloys of heart-shaped EIS are active in 3% NaCl solution, thus EIS characteristic can be used to distinguish the activa-tion of Al-Zn alloys.
First-principles calculations have been carried out to investigate the structural stabilities, electronic structures and elastic properties of Mg17Al12, Al2Ca and Al4Sr phases. The optimized structural parameters are in good agreement with the experimental and other theoretical values. The calculated formation enthalpies and cohesive energies show that Al2Ca has the strongest alloying ability, and Al4Sr has the highest structural stability. The densities of states （DOS）, Mulliken electronic populations, and electronic charge density difference are obtained to reveal the underlying mechanism of structural stability. The bulk modulus, shear modulus, Young＇s modulus, and Poisson＇s ratio are estimated from the calculated elastic constants. The mechanical properties of these phases are further analyzed and discussed. The Gibbs free energy and Debye temperature are also calculated and discussed.
