固体氧化物燃料电池阴极材料第一性原理研究进展

固体氧化物燃料电池(SOFC)具有能量转换效率高和燃料适应性广等突出优势,被认为是未来最有前景的清洁能源技术之一。目前SOFC研究热点是降低工作温度到500～800℃中低温区,以降低运行成本、增加可靠性,进而加速SOFC的商业化进程。阴极作为SOFC的重要组元,合理的设计和优化中低温下对氧还原反应具有较高催化活性的阴极材料至关重要。具有钙钛矿结构或由钙钛矿结构衍生出的层状结构的电子-离子混合导电型（MIECs）氧化物是目前研究最多的SOFC阴极材料。第一性原理可以弥补实验方面信息的缺失,能够提供电子结构、几何参数、吸附能及过渡态等相关信息,可以为合理设计和开发高性能的新型SOFC阴极材料提供科学依据和理论指导。本文通过对钙钛矿阴极氧空位的形成及迁移,氧分子在阴极（包括贵金属引入）表面上的吸附、解离、扩散过程及其规律进行了综述并总结了我们前期的研究成果,最后针对当前研究存在的问题及今后钙钛矿阴极的计算模拟研究方向进行了总结与展望。     

W-Y二元合金力学性质的第一性原理计算

采用基于密度泛函理论的第一性原理方法研究了钇的含量对W-Y二元合金力学性质的影响,精确计算了W_(1-x)Y_x(x=0.0625,0.125,0.25,0.5)合金的力学常数,并对其力学特性进行分析。结果表明,W-Y合金的弹性常数、体模量、杨氏模量以及剪切模量随Y含量(原子分数)的增加而成非单调性减小,表明Y对W材料的合金化降低了材料的机械强度。然而,基于力学特性B/G、泊松比ν和柯西压力C'等分析,Y的合金化对W的延展性和韧性有明显的提高。当Y含量x为0.25时,可有效改善W-Y合金的延展性和抗变形能力。通过态密度分析,W-Y合金的金属性随Y含量的增加先减弱而后增强。     

Static mixers for laminar flow reactors with low aspect ratios

Conventional static mixers typically require high length to diameter ratios to be effective. This paper considers static mixers design to increase first appearance times in short, fat reactors. Three types are considered: conical baffles and annular baffles for tubular reactors and axial baffles for reactors with a rectangular cross-section. Relatively simple designs allow production increases (or reactor volume decreases) on the order of 20–50%.     

创伤性失血性休克患者的急救措施

目的探讨创伤性失血性休克患者的急救措施。方法对我院80例创伤性失血性休克患者采取相应的急救措施。结果本组好转68例,占85.0%,无变化5例,占6.25%;恶化3例,占3.75%,死亡4例,病死率5.0%。结论在创伤性失血性休克的急救中,应保持患者的呼吸道通畅,迅速建立静脉通道,严密观察病情注意生命体征,同时做好患者的心理护理,提高急诊救护的护理质量。     

P,N影响Fe晶界结合的第一原理研究

本文利用第一原理离散变分方法,计算了轻杂质Ｐ、Ｎ在体心ＦｅΣ３（１１０）（１１１）晶界和Ｆｅ（１１１）表面的偏聚能,从能量方面对Ｐ、Ｎ的韧脆机制进行了探讨。结果表明,Ｐ在晶界上的偏聚能比表面上更高,更有利于偏聚在表面而非晶界,而Ｎ则相反。因此,Ｐ为脆性杂质,Ｎ为韧性杂质,此结果与实验观察相符,还分析了造成这一结果的化学因素和力学因素的影响,指出了在计算中对原子结构进行弛豫的必要性。     

Selective laser sintering/melting (SLS/SLM) of pure Al,Al–Mg,and Al–Si powders: Effect of processing conditions and powder properties

Selective laser sintering/melting (SLS/SLM) processing difficulties of aluminium powders had been attributed to issues associated with laser–materials interaction only while neglecting the role of powder properties. This study provides a wholistic understanding of factors that influence the development of SLS/SLM processing window, densification, and microstructure of pure Al, Al–Mg, and Al–Si powders, fabricated in single and multiple layer parts by exploring the roles of processing and material parameters. It was demonstrated that similarities existing in the SLS/SLM processing maps of the powders could be attributed to similarities in their packing densities with the alloying addition of magnesium and silicon having no predominant effect on their processing maps’ boundaries. Rather, alloying addition has significant effect on the nature of the evolved surface morphology of SLS/SLM processed aluminium powders in their processing windows. In addition, the flow and solidification behaviour of the melt pool of the powders during single layer scan was strongly influenced by the particle morphology and oxygen content of the powders as well as applied energy density. The energy density in the range of 12–16 J/mm² was found to be the threshold below which SLS was predominant and above which SLM occurred for the investigated powders. Moreover, successful oxide disruption phenomena which is necessary for inter-particulate coalescence in multi-layered SLS/SLM processed aluminium powders are found to be mainly controlled by the amount of oxide in the as-received powder, the degree of the uniformity of the distribution of the surface oxide film covering the aluminium particles, the nature of thermal mismatch existing between the oxide film and the parent aluminium particle which was dependent on the phase present in the oxide film. Al–12 wt% Si powder is hereby affirmed as a suitable candidate material for SLS/SLM process due to its low thermal expansion and uniform distribution of its surface oxide films as well as the mullite phase in its oxide film.     

Theoretical investigation of intrinsic point defects and the oxygen migration behavior in rare earth hafnates

In this work, the composition-dependent point defect types and formation energies of RE₂Hf₂O₇ (RE = La, Ce, Pr, Nd, Pm, Sm, Eu and Gd) as well as the oxygen diffusion behavior are systematically investigated by first-principles calculations. The possible defect reactions and dominant defect complexes under stoichiometric and non-stoichiometric conditions are revealed. It is found that O Frenkel pairs are the predominant defect in stoichiometric pyrochlore hafnates. Hf-RE cation anti-site defects, accompanied by RE vacancies and/or oxygen interstitials, are stable in the non-stoichiometric case of HfO₂ excess. On the other hand, RE-Hf anti-site defects together with oxygen vacancies and/or RE interstitials are preferable in the case of RE₂O₃ excess. The energy barriers for the migration along the V_O48f - V_O48f pathway of pyrochlore hafnates were calculated to be between 0.81 eV and 0.89 eV. Based on these results, a defect engineering strategy is proposed and the pyrochlore hafnates investigated here are predicted to exhibit potential oxygen ionic conductivity.     

Pressure and temperature dependence of second-order elastic constants from third-order elastic constants in TMC (TM=Nb,Ti, V,Zr)

In this paper, we present an efficient and effective method to predict the pressure dependence and temperature dependence of second-order elastic constants (SOECs) by introducing third-order elastic constants (TOECs) in the monocarbide ultrahigh temperature ceramics. The method is validated by comparing with experiments and previous calculations in four TMCs (TM = Nb, Ti, V, Zr). Using this method, we investigate the derivatives of SOECs against pressure and temperature as well as the anisotropic properties of polycrystalline modulus. In addition, we fit the SOECs with pressure and temperature under the framework of CALPHAD for practice usage.     

First principles study on the properties of p-type conducting In:SnO2

Detailed theoretical investigations on the structural, electronic and optical properties of p-type conducting In:SnO₂ have been conducted by first principle calculations. Analysis on the thermal stability via standard enthalpy of formation calculations shows that In:SnO₂ remains stable at very high In concentration, although the lattice constant expands in a distorted rutile structure with the increase of indium content. This can be attributed to the larger ionic radii and the one less 5p electron of In³⁺. Due to the differences in thermal stabilities of the structures with the same indium concentration, the preferred In³⁺ distribution is to occupy the Sn sites in different (110) slabs, followed by occupying the location in the same (110) slab with a maximized distance between indium ions. Indium element in SnO₂ introduces a band in the low energy region originated from the In 4d orbitals and an acceptor energy level slightly above the Fermi energy. While the large effective mass of the electron holes in the valence band results in the small p-type conductivity of In:SnO₂. The tiny changes in the conduction band and band gap lead to the invariability of the optical spectra in the ultraviolet-visible region. On the contrary, the dramatic enhancement of dielectric function, reflectivity and absorption in infrared region can be interpreted by the transition from the occupied states to the empty bands near E_f as well as the exciton effect. These features make In:SnO₂ a good candidate for applications such as transparent conducting materials, infrared reflecting materials and gas sensors.     

Mechanical testing of a FW panel attachment system for ITER

An objective of experiments and finite element simulations was to check the stiffness, the strength and the fatigue resistance of the attachment of the First Wall panels onto a shield block of blanket modules according to the ITER 2001 design. The panel has a poloidal key at the rear side (in so-called option A with the rear access bolting) and it is attached by means of special studs located on a key-way in the shield block. Special device for a test of stud tensile pre-load relaxation during a thermal cycling was developed. True-to-scale panels, the shield block mock-up and simplified studs were fabricated and the assembly was loaded alternatively by radial moment, poloidal force or poloidal moment simulating the loading during off-normal plasma operations. Thermal cycling led to an acceptable stud pre-load relaxation. Mechanical cycling caused neither the pre-load relaxation nor the loss of the contact in the key-way nor a damage of the attachment system. The combination of poloidal moment and radial force during vertical displacement events (VDEs) seems to be a most dangerous case because it could lead to the loss of the key–key-way contact.