New pattern Zn-Al-Mg-RE coating technics for steel structure sustainable design

Based on the advanced integrated technology of materials preparation and formation, a new pattern Zn-Al-Mg-RE anti-corrosion coating for steel structure sustainable design was manufactured by cored wires and high velocity arc spraying (HVAS) technologies. The developments of thermally sprayed coatings for steel structure protection were described. Based on Al, Zn, Zn-Al and Zn-Al-Mg coatings, the anti-corrosion properties of new-pattern Zn-Al-Mg-RE coating were evaluated through electrochemical methods including electrochemical polarization and electrochemical impedance spectroscopy (EIS) coupled with SEM and XRD. The models of Zn-Al-Mg-RE coating undergoing corrosion with the initial pinhole defect and the latter with accelerated products were also discussed. The results show that Zn-Al-Mg-RE coating exhibites excellent corrosion resistance for long-term immersion, which is helpful for the sustainable design of steel structure in aggressive corrosion conditions. And the corrosion products seem to possess certain self-sealing function.

Theoretical Studies on the Structure and Detonation Properties of a Furazanbased Energetic Macrocycle Compound

Based on the full optimized molecular geometric structure at 6-311＋＋G＊＊ level,the density（ρ）,detonation velocity（D）,and detonation pressure（P） for a new furazan-based energetic macrocycle compound,hexakis[1,2,5]oxadi-azole[3,4-c：3＇,4＇-e;3＇＇,4＇＇-g：3＇＇＇,4＇＇＇-k：3＇＇＇＇,4＇＇＇＇-m：3＇＇＇＇＇,4＇＇＇＇＇-o][1,2,9,10]-tetraazacyclohexadecine,were investigated to verify its capacity as high energy density material（HEDM）. The infrared spectrum was also predicted. The heat of formation（HOF） was calculated using designed isodesmic reaction. The calculation on the bond dissociation energies（BDEs） was done and the pyrolysis mechanism of the compound was studied. The result shows that the N3–O1 bond in the ring may be the weakest one and the ring cleavage is possible to happen in thermal decomposition. The condensed phase HOF and the crystal density were also calculated for the title compound. The detonation data show that it can be considered as a potential HEDM. These results would provide basic information for the molecular design of novel high energy materials.

An unconventional phase field modeling of domains formation and evolution in tetragonal ferroelectrics

Based on characteristic functions of variants, we developed an unconventional phase field modeling for investigating domains formation and evolution in tetragonal ferroelectrics. In order to develop this computational approach, we constructed the anisotropy energy of tetragonal variants, which is used instead of Landau-Devonshire potential in the conventional phase field method, resulting in that much fewer parameters are needed for simulations. This approach is advantageous in simulations of emerging ferroelectric materials. We employ it to study the formation and evolution of domains in tetragonal barium titanate single crystal, as well as the nonlinear behaviors under cyclical stress and electric field loading. A multi-rank laminated ferroelectric domain pattern, 90° domain switching accompanied by polarization rotation, and 180° domain switching accompanied by move of domain wall are predicted. It is found that the speed of 90° domain switching is slower than that of 180° domain switching, due to both polarization and transformation strain changed in 90° domain switching. It also suggests that large strain actuation can be generated in single crystal ferroelectrics via combined electromechanical loading inducing 90° domain switching. The good agreement between simulation results and experimental measurements is observed.