Macroscopic and Microscopic Structures of Cesium Lead Iodide Perovskite from Atomistic Simulations

A first‐principles‐based effective Hamiltonian is developed and employed to investigate finite‐temperature structural properties of a prototype of perovskite halides, that is CsPbI₃. Such simulations, when using first‐principles‐extracted coefficients, successfully reproduce the existence of an orthorhombic Pnma state and its iodine octahedral tilting angles around room temperature. However, they also yield a direct transformation from Pnma to cubic $Pm\overline{3}m$ upon heating, unlike measurements that reported the occurrence of an intermediate long‐range‐tilted tetragonal P4/mbm phase in‐between the orthorhombic and cubic phases. Such disagreement, which may cast some doubts about the extent to which first‐principle methods can be trusted to mimic hybrid perovskites, can be resolved by “only” changing one short‐range tilting parameter in the whole set of effective Hamiltonian coefficients. In such a case, some reasonable values of this specific parameter result in the predictions that i) the intermediate P4/mbm state originates from fluctuations over many different tilted states; and ii) the cubic $Pm\overline{3}m$ phase is highly locally distorted and develops strong transverse antiphase correlation between first‐nearest neighbor iodine octahedral tiltings, before undergoing a phase transition to P4/mbm under cooling.     

A new perspective of co-doping and Nd segregation effect on proton stability and transportation in Y and Nd co-doped BaCeO3

Bulk and surface properties of proton stability and transportation in Y and Nd co-doped BaCeO₃ (BCYN), especially the effect of Nd segregation, were investigated by first-principles calculations. Since the structure of doped BaCeO₃ at the operating temperature of proton-conducting has been unclear for a long time, we have summarized the latest experimental results and calculated the structure of the asymmetric BCYN for the first time. The results show that compared with Y, Nd doping promotes oxygen vacancy formation, however reduces proton stability. Our calculation can also provide a possible explanation for the formation of space charge layer at the grain boundary of doped BaCeO₃ in experiment. Unlike the stable Y in BCYN, Nd is calculated to be easily segregated, which can facilitate both proton hydration and proton transportation near the surface. Moreover, Nd segregation at the grain boundary is predicted to be beneficial for proton transportation between grains.     

Nb和时效时间对热轧中锰TRIP钢中P偏聚的影响

热轧态中锰TRIP钢首先经650 ℃退火2 h,随后在550 ℃进行等温时效热处理,采用场发射扫描电镜(FE-SEM)研究该钢中P的偏聚和时效析出行为的变化情况。结果表明,中锰TRIP钢中P在晶界的偏聚是一种非平衡偏聚现象,临界时间约为50 h,与理论计算结果48 h较为吻合。在局部偏聚区域内,C与P存在共偏聚的关系,即P偏聚量高的地方,C含量也高。而合金元素Nb具有抑制P偏聚的效果,在20~70 h时效时间内,可以相对降低6.57%~19.5%的最大P偏聚量。根据电子背散射衍射(EBSD)菊池线分析,P偏聚量低于2.28at%时,P为固溶状态,高于2.28at.%时,P为析出状态。     

Nd3+:Y0.5Gd0.5VO4晶体生长和基本特性

Nd^3 :Y0.5Gd0.5VO4晶体作为一种新的激光材料，可以用中频感应加热提拉法生长。X射线粉末衍射分析表明它的结构与Nd^3 :YVO4晶体结构相同，它的晶格常数介于YVO4和NdVO4晶格常数之间。用ICP光谱法测定晶体中Nd^3 含量为0．8at％，分凝系数为0．8，与Nd^3 :GdVO4晶体中Nd^3 的分凝系数0．78相当；用称重法测定其密度为5．00g／cm^3；用稳态纵向热流法测出其室温热导率为12．5W／mK。实验表明Nd^3 :Y0.5Gd0.5VO4晶体有希望作为高功率ID泵浦激光晶体材料。     

荷能束辐照致使Cu/Ag表面偏析的研究

本文研究了金属(Cu)/金属(Ag衬底)系统的荷能束辐照引起的表面偏析现象。观察到Cu在多晶Ag衬底上溅射淀积过程中,Ag原子在Cu膜表面的偏析,且淀积Cu原子能量越大,Ag原子偏析程度越大,即观察到了淀积Cu原子10~(-1)～1eV量级的平均能量差异对膜层表面偏析行为的影响。对溅射淀积所得膜层进行keV量级的离子束辐照,Ag原子的表面偏析程度更甚。     

The beginning of immigrant settlement in the Helsinki metropolitan area and the role of social housing

Finland has experienced a rapid increase inimmigration since the beginning of the 1990s.Almost half of the foreign population isconcentrated in the metropolitan area of thecapital, Helsinki. The development andexplanations of their settlement patterns havenot yet been thoroughly studied. It ishypothesised in this study that social housingcan explain the settlement patterns. Indices ofdissimilarity were calculated to study thelevel and development of spatial segregation ofimmigrant groups in the Helsinki metropolitanarea in 1995–99, and the association betweenthe settlement patterns of immigrants andsocial housing was studied by regressionanalysis. Neighbourhood-level data were used.The results indicate that the Helsinkimetropolitan area has avoided extreme ethnicsegregation so far and that segregation isdecreasing. Especially immigrants from poorcountries are clearly associated with socialhousing in their settlement patterns, evenafter adjustment for socio-economic anddemographic differentiation. Also newconstruction of social housing seems to haveaffected the spatial distribution of thisgroup. Despite this dependence, the group isnot extremely segregated, which is probablybecause the social housing sector is nottotally marginalised.     

Investigation of Centreline Segregation and Centreline Porosity in CC ‐ Slabs

Improvements of solidification processing in conventional or near net shape casting depend on sophisticated methods of macroscopic examination of central unsoundness and inhomogeneity of the cast material. As long as remarkable deviations referring to the quality features exist between the slab centre and the bulk material such methods should be looked after. Two semi‐macroscopic methods of segregation analysis are discussed in this paper: firstly, the potential of the emission spectral analysis combined with sectioning of a sample and secondly, the computer aided micro‐probe analysis. Both methods are restricted to small local areas. The proneness of elements and steel grades with respect to micro‐ and macrosegregation as well as distribution‐ and segregation coefficients are determined. The effect of a diffusion anneal on homogenisation of segregation is studied. Last not least the precipitation of sulphides, phosphides or carbonitrides is estimated. Ultrasonic detection of the central unsoundness of conventional slabs or thin slabs is a new approach towards a quantitative macroscopic examination. The sample size is 400 mm x 300 mm x 30 mm. To achieve a low ultrasonic noise using a 5 MHz‐transducer the samples are heat treated for grain refinement. “Dog bone porosity”, macroscopic topographical misfit between the upper and lower solidifying shells, periodical corner cracks or systematic transverse centre cracks are detected. Obviously, segregations do not reflect the ultrasonic beam. However, it can be presumed that an interrelation exists between porosity and segregation, although these might be locally apart from each other. This new ultrasonic test of the central unsoundness of continuous cast (c.c.) slabs gives valuable arguments to machine builders and maintenance people to decide on the right concepts for strand guidance, support rollers and secondary cooling. Soft reduction can be optimized and variations in casting speed counteracted by dynamic means. R&D service of this kind can help steelmakers when decisions are impending to build new casting machines or revamp old ones.     

高温和低张应力引起的非平衡晶界偏聚动力学(Ⅱ)--实验结果的动力学模拟

以文献[1]建立的张应力引起的非平衡晶界偏聚动力学方程模拟了Shinoda T等的磷在钢中的应力时效实验结果和Misra R D K的硫在钢中的应力时效实验结果，模拟结果与实验结果互相吻合。通过模拟发现，张应力使磷-空位复合体以及硫-空位复合体在钢中的扩散系数均增加3个数量级，且磷原子和硫原子的扩散系数分别降低3个和5个数量级。