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.     

Theoretical Prediction of Chiral 3D Hybrid Organic–Inorganic Perovskites

Hybrid organic–inorganic perovskites (HOIPs), in particular 3D HOIPs, have demonstrated remarkable properties, including ultralong charge‐carrier diffusion lengths, high dielectric constants, low trap densities, tunable absorption and emission wavelengths, strong spin–orbit coupling, and large Rashba splitting. These superior properties have generated intensive research interest in HOIPs for high‐performance optoelectronics and spintronics. Here, 3D hybrid organic–inorganic perovskites that implant chirality through introducing the chiral methylammonium cation are demonstrated. Based on structural optimization, phonon spectra, formation energy, and ab initio molecular dynamics simulations, it is found that the chirality of the chiral cations can be successfully transferred to the framework of 3D HOIPs, and the resulting 3D chiral HOIPs are both kinetically and thermodynamically stable. Combining chirality with the impressive optical, electrical, and spintronic properties of 3D perovskites, 3D chiral perovskites is of great interest in the fields of piezoelectricity, pyroelectricity, ferroelectricity, topological quantum engineering, circularly polarized optoelectronics, and spintronics.     

Ca掺杂钨镁酸铅陶瓷材料的制备及其介电性能

研究了Ca掺杂钨镁酸铅(PMW)陶瓷材料的合成、结构、烧结以及介电性能。结果发现：在Ca^2 摩尔分数小于15％时，能形成单相的PCMW钙铁矿相，结构由原来的斜方相向立方相转变。用二步合成法制备的样品容易致密烧结，气孔率比一步法制备的样品小。Ca的加入降低了材料的介电损耗，在频率为1MHz时，介质损耗达到了10^-4。当Ca^2 摩尔分数大于10％时，材料的Curie峰宽化显著，介电常数温度系数降低。     

Spare parts inventory management with demand lead times and rationing

We study an inventory system that consists of two demand classes. The orders in the first class need to be satisfied immediately, whereas the orders in the second class are to be filled in a given demand lead time. The two classes are also of different criticality. For this system, we propose a policy that rations the non-critical orders. Under a one-for-one replenishment policy with backordering and for Poisson demand arrivals for both classes, we first derive expressions for the service levels of both classes. The service level for the critical class is an approximation, whereas the service level for the non-critical class is exact. We then conduct a computational study to show that our approximation works reasonably, the benefits of rationing can be substantial, and the incorporation of demand lead time provides more value when the demand class with demand lead time is the critical class. The research is motivated by the spare parts service system of a major capital equipment manufacturer that faces two types of demand. For this company, the critical down orders need to be satisfied immediately, while the less critical maintenance orders can be satisfied after a fixed demand lead time. We conduct a case study with 64 representative parts and show that significant savings (as much as 14% on inventory on hand) are possible through incorporation of demand lead times and rationing.     

Discrete-time spare ordering policy with randomized lead times and discounting

The paper considers a generalized discrete‐time order‐replacement model for a single unit system, which is subject to random failure when in operation. Two types of discrete randomized lead times are considered for a spare unit; one is for regular (preventive) order and another is for expedited (emergency) order. The model is formulated based on the discounted cost criterion. The underlying two‐dimensional optimization problem is reduced to a simple one‐dimensional one and then the optimal ordering policy for the spare unit is characterized under two extreme conditions: (i) unlimited inventory time and (ii) zero inventory time for the spare unit. A numerical example is used to determine the optimal spare‐ordering policy numerically and to examine the sensitivity of the model parameters.     

Lattice Effects and Irreversible Magnetoresistance in Gd Doped La—Ca—Mn—O

The Gd substituting effects for La in La0.67Ca0.33MnO3 has been studied .With increasing the substituting amount of Gd,the phase transition temperature of metal-isolator for the samples decreases,the corresponding peak resistivity increases,the Curie temperature decreases monotonically.The substitution of La-Ca-Mn-O with 11% Gd for La improved the magnetoresistance ratio by an order of magnitude.The effects of substituting Gd can be explained in terms of the lattice effects.An irreversible MR behaviour was observed in Gd-substituting compounds.This effect became marked when the substituting amount of Gd was greater than 7%.A maximum irreversible increment of MR ratio as large as 91% was obtained when Gd substituting amount was 11%.     

铅锌选矿厂废水回用研究

简述了铅锌选厂废水回用小型试验及工业试验情况，在基本上不改变工艺结构基础上改变药剂制度达到废水回用的目的，使选矿废水回用率达到80％，实现尾矿库废水零排放。     

从铅阳极泥处理后的渣料中综合回收有价金属的生产实践

叙述了从铅阳极泥回收金银后的渣料中综合回收有价金属的生产实践。根据渣料性质，将火法和湿法工艺相互结合，使渣料中的锑、铋、金、银、铅、铜得以较彻底的分离和回收。     

大尺寸氟化铅晶体的生长

描述了不用高真空条件，在通常的Ｂｒｉｄｇｍａｎ－Ｓｔｏｃｋｂａｒｇｅｒ炉中，用高温下的反应方法，消除了原料及生长炉内残存的Ｏ＾２－及ＯＨ＾－，生长出优质，大尺寸的β－ＰｂＦ２晶体。在晶体生长时，出现的主要问题是在晶体中的针状结构及开裂，但可通过控制条件来解决。     

Hydrothermal Synthesis of Acicular Lead Titanate Fine Powders

A pure, acicular lead titanate (PbTiO₃) fine powder with a white color has been prepared by hydrothermal synthesis. It is a new phase of PbTiO₃ with I 4 symmetry, cell parameters of a = 12.358 Å and b = 14.541 Å, and a density of 6.80 g.cm⁻³. The influences of pH (12.5 to 14.4), Pb/Ti ratio (1.0 to 1.6) in the feedstock, reaction temperature (130° to 230°C), time (0.25 to 4 h), starting materials, and additives on the formation of acicular PbTiO₃ under hydrothermal conditions have been investigated. The acicular PbTiO₃ with I 4 symmetry, referred to as the PX phase, can be converted to the perovskite-type (PE phase) of PbTiO₃ at about 605°C while its acicular morphology is essentially unchanged. The preferable conditions for preparing pure acicular PX-phase PbTiO₃ are that the pH is 13.0 to 14.0, Pb/Ti ratio is >1.3, reaction temperature is 170° to 200°C, time is 0.5 to 1.0 h, titanium butoxide (Ti[O(CH₂)₃CH₃]₄) is the starting material, and poly(vinyl alcohol) is an additive. The acicular grain of the PX phase is usually less than 100 nm in diameter and more than 1000 nm in length.