Intrinsic Defect Limit to the Growth of Orthorhombic HfO2 and (Hf,Zr)O2 with Strong Ferroelectricity: First-Principles Insights

It is believed that promoting the fraction of ferroelectric orthorhombic phase (o-phase) through O-poor growth conditions can increase the spontaneous polarization of HfO₂ and (Hf,Zr)O₂ thin films. However, the first-principles calculations show that the growth may be limited by the easy formation of point defects in the orthorhombic and tetragonal phases of HfO₂, ZrO₂, and (Hf,Zr)O₂. Their dominant defects, O interstitial (O_i) under O-rich conditions and O vacancy (V_O) under O-poor condition, have low formation energies and quite high density (10¹⁶–10¹⁹ cm⁻³ for 800–1400 K growth temperature). Especially, O_i has negative formation energy in tetragonal HfO₂ under O-rich condition, causing non-stoichiometry and limiting the crystalline-seed formation during o-phase growth. High-density defects can cause disordering of dipole moments and increase leakage current, both diminishing the polarization. These results explain the experimental puzzle that the measured polarization is much lower than the ideal value even in O-poor thin films and highlight that controlling defects is as important as promoting the o-phase fraction for enhancing ferroelectricity. The O-intermediate condition (average of O-rich and O-poor conditions) and low growth temperature are proposed for fabricating HfO₂ and (Hf,Zr)O₂ with fewer defects, lower leakage current, and stronger ferroelectricity, which challenges the belief that O-poor condition is optimal.     

Numerical Investigation of the Capture of Polydisperse Particles by Charged Droplets

The capture of particles by charged droplets was simulated by considering the electrostatic interactions of droplet-droplet and droplet-particle. The results indicate that the electrostatic repulsion between droplets leads to a dynamic accumulation mode of particles. However, the droplet spacing has an insignificant effect on the capture efficiency when the electrostatic deposition predominates. The increase of droplet charge remarkably improves the capture efficiency, in which the capture of fine particles accounts for the largest proportion. Compared to the droplet charge, the droplet size shows a limited improvement in the capture efficiency. Reducing the droplet velocity prolongs the capture time instead of enhancing the capture capacity per unit time, thereby improving capture efficiency.     

Enhanced photoreactivity of MOFs by intercalating interlayer bands via simultaneous ?NCO and ?SCu modification

Herein, we propose a novel method to enhance the photoreactivity of an MOF catalyst by grafting isocyanate bonds ( NCO) and sulfhydryl-complexed copper ( SCu) onto ZIF-8 (NIF-SCu). The grafting process intercalated interlayer bands between the conduction and valence bands of ZIF-8, thereby providing a “ladder” for facile electron transition. The extreme improvement in the photoreactivity of NIF-SCu could be attributed to the enhancement in light responses in the range of 350–450 nm by  NCO groups and the widening of the visible light range of the MOF by  SCu groups. The formation of staggered energy levels in NIF-SCu could also narrow the band gap, lower the resistance, and facilitate the transfer of photogenerated carriers, thereby generating electrons with strong reduction potential in the  SCu conduction band. This study provides a new strategy for improving or even endowing the photoactivity of environmental functional materials with wide bandgaps.     

First Principle and Experimental Study for Site Preferences of Formability Improved Alloying Elements in Mg Crystal

Some alloying elements (Al, Er, Gd, Li, Mn, Sn, Y, Zn) were proved recently by calculations or experiments to improve the formability of Mg alloys, but ignoring their site preference in Mg crystals during the calculated process. A crystallographic model was built via first principle calculations to predict the site preferences of these elements. Regularities between doping elements and site preferences were summarized. Meanwhile, in the basis of the crystallographic model, a series of formulas were deduced combining the diffraction law. It predicted that a crystal plane with abnormal XRD peak intensity of the Mg-based solid solutions, compared to that of the pure Mg, prefers to possess solute atoms. Thus, three single-phase solid solution alloys were then prepared through an original In-situ Solution Treatment, and their XRD patterns were compared. Finally, the experiment further described the site preferences of these solute atoms in Mg crystal, verifying the calculation results.     

退火温度对HA/Ti-24Nb-4Zr复合材料组织与性能的影响

利用放电等离子烧结(SPS)技术制备了HA/Ti-24Nb-4Zr生物复合材料,研究了不同退火温度对复合材料显微组织和力学性能(抗压强度、屈服强度、屈强比、压缩弹性模量)的影响。结果表明,烧结态复合材料主要由β-Ti相、少量初生α-Ti相及HA相组成;随着退火温度的升高,复合材料基体中β-Ti相含量增多且晶粒逐渐长大,针状次生α-Ti相在晶界处和晶内不断析出,HA相结构和含量变化不大;与烧结态相比,不同退火温度处理后的复合材料强度和弹性模量先略微上升后下降,而塑韧性呈不断提高趋势;复合材料在850 ℃退火处理后,抗压强度、屈服强度、屈强比和压缩弹性模量值分别为1507 MPa、1270 MPa、0.84和42 GPa,塑韧性得到明显改善,作为生物医用植入材料具有潜在的应用前景。     

氢气非预混燃烧的流场输运特性分析

采用高精度直接数值模拟的方法对氢气非预混燃烧流场进行了精细的预测.模拟所求解的控制方程为三维可压缩的无量纲形式的Navier-Stokes方程,采用六阶精度紧致差分格式,结合基于详细化学反应和输运过程的FGM化学反应机制,利用768个处理器核、共近4.53亿网格点进行了基于CPU的大规模高效并行计算,分析氢气非预混燃烧特性,并进一步探讨了浮力对氢气燃烧流场输运特性的影响.研究发现,由于氢气燃烧过程中产生不同扩散性质的化学组分,使燃烧过程中遵循优势扩散的行为.这将影响流场的输运特性和火焰不稳定性的形成.在浮力驱动的氢气优势扩散燃烧流场中,对流是质量、动量及热量输运行为的主要影响因素,而无浮力火焰中优势扩散主导着流场的输运特性.平均统计结果表明,有浮力和无浮力的燃烧流场中都可以捕捉到逆梯度输运现象,且浮力会促进逆梯度输运行为的发生.     

Effect of annealing atmosphere on the structure and dielectric properties of unfilled tungsten bronze ceramics Ba4PrFe0.5Nb9.5O30

Unfilled tungsten bronze ceramics with the nominal formula Ba₄PrFe_0.5Nb_9.5O₃₀ were synthesized via the standard solid-state sintering route, and the effects of oxygen vacancies on the dielectric and electrical properties were investigated in addition to the structure. Room-temperature X-ray diffraction showed that the N₂-annealed sample had the largest cell volume. Low-temperature spectrum showed that N₂ annealing rendered the dielectric constant and dielectric loss more frequency dispersive, whereas O₂ annealing inhibited the frequency dispersion. The dc conductivity of all the samples originated from the electrons produced in the second ionization of oxygen vacancies and was most likely controlled by a mixed conduction mechanism of the electron and oxygen-vacancy ions. The N₂-annealed sample has the highest dc conductivity owing to its high concentration of oxygen vacancies. The broadening of the Raman lines and the decrease of Raman intensity for the N₂-annealed sample originated from a significant structural disorder. X-ray photoelectron spectra demonstrated that the increased oxygen vacancies caused by the change of valences of Fe and Pr ions contributed to the structural disorder.     

Kevlar织物软壁包容环抗冲击数值仿真分析研究

针对机匣包容性问题,提出Kevlar平纹织物本构模型的拟合方法,分别采用单层壳、多层壳、层合壳三种有限元建模方式对Kevlar织物软壁包容环弹道冲击过程进行模拟,发展了机匣包容性仿真分析模型。结果表明,多层壳模型和层合壳模型的计算结果更准确,并且可以通过调节摩擦因子使仿真结果与试验结果更接近。在此基础上研究了撞击点位置和弹体入射姿态对弹体剩余速度的影响。结果表明:在较小偏移距离内,撞击点的位置对剩余速度的影响可以忽略不计;滚转角和俯仰角对剩余速度影响较小,而对于偏航角,当角度大于30°时,剩余速度会随着角度的增大明显呈下降趋势,且弹体出射姿态也会发生明显变化。