Surface rumpling of cubic CaTiO3 from density functional theory

In this paper, the structure of cubic CaTiO3 （001） surfaces with CaO and TiO2 terminations has been studied from density functional calculations. It has been found that the Ca atom has the largest relaxation for both kinds of terminations, and the rumpling of the CaO-terminated surface is much larger than that of TiO2-terminated surface. Also we have found that the metal atom relaxes much more prominently than the O atom does in each layer. The CaO-terminated surface is slightly more energetically favourahle than the TiO2-terminated surface from the analysis of the calculated surface energy.     

Deposition of Cu seed layer film by supercritical fluid deposition for advanced interconnects

The deposition of a Cu seed layer film is investigated by supercritical fluid deposition(SCFD) using H2 as a reducing agent for Bis(2,2,6,6-tetramethyl-3,5-heptanedionato) copper in supercritical CO2(scCO2).The effects of deposition temperature,precursor,and H2 concentration are investigated to optimize Cu deposition.Continuous metallic Cu films are deposited on Ru substrates at 190℃ when a 0.002 mol/L Cu precursor is introduced with 0.75 mol/L H2.A Cu precursor concentration higher than 0.002 mol/L is found to have negative effects on the surface qualities of Cu films.For a H2 concentration above 0.56 mol/L,the root-mean-square(RMS) roughness of a Cu film decreases as the H2 concentration increases.Finally,a 20-nm thick Cu film with a smooth surface,which is required as a seed layer in advanced interconnects,is successfully deposited at a high H2 concentration(0.75 mol/L).     

Ferroelectric Properties of Polycrystalline Ceramics with Dipolar Defect Simulated from the Potts--Ising Model

Physical properties of polycrystailine ferroelectrics including the contributions of the fixed dipolar defects and the average grain size in the Potts-Ising model are simulated by using the Monte Carlo method. Domain pattern, hysteresis loop and switching current of the polarization reversal process are obtained. Two processes are considered in our simulation. In the first one, the grain texture of ferroelectric ceramics are produced from the Ports model, and then the Ising model is implemented in the obtained polycrystailine texture to produce the domain pattern, hysteresis loop and switching current. It is concluded that the defect has the ability to decrease the remnant polarization P~ as well as the coercive field E~. The back switching is obviously observed after the electric field is off, and it shows some variation after introducing the fixed dipolar defect. Meanwhile, the spike of the switching current is found to lower with the increasing defect concentration and the decreasing average grain size.     

Surface rumples and band gap reductions of cubic BaZrO3 （001） surface studied by means of first-principles calculations

Electronic properties of the （001） surface of cubic BaZrO3 with BaO and ZrO2 terminations have been studied using first-principles calculations. Surface structure, partial density of states, band structure and surface energy have been obtained. We find that the largest relaxation appears in the first layer of atoms, and the relaxation of the BaO-terminated surface is larger than that of the ZrO2-terminated surface. The surface rumpling of the BaO-terminated surface is also larger than that of the ZrO2-terminated surface. Results of surface energy calculations reveal that the BaZrO3 surface is likely to be more stable than the PbZrO3 surface.     

Potts-Ising model for simulation of polarization switching in polycrystalline ferroelectrics

This paper proposes a scheme based on the Potts and Ising models for simulating polarization switching of polycrystalline ferroelectrics using the Monte Carlo method. The polycrystalline texture with different average grain size is produced from the Potts model. Then Ising model is implemented in the polycrystalline texture to produce the domain pattern and hysteresis loop. The domain patterns and hysteresis loops have been obtained for polycrystalline texture with different average grain size. From the results of domain pattern evolution process under an applied electric field using this scheme, an extended domain, which covers more than one grain with polarization aligned roughly in the same direction, has been observed during the polarization reversal. This scheme can well reproduce the basic properties of polycrystalline ferroelectrics and is a valuable tool for exploring the physical properties of polycrystalline ferroelectrics.     

新型压差式吸附式制冷机的设计

设计了一种以太阳能为驱动力,利用渗透压将水分从蒸发器端传输到冷凝器端的压差式吸附制冷机.水分先在蒸发器端被吸附板吸收,再通过渗透压自动运输到最后环节段,并被膨胀物质间歇式地挤压出吸水材料,进入冷凝器,从而保证水分不断从蒸发器抽出,产生制冷效果.通过改变太阳能制冷系统的四通换向阀的开启方向,实现吸附式制冷系统的连续制冷.     

介孔材料负载杂多酸催化剂催化乙醇脱水制乙烯

采用浸渍法以一种介孔分子筛为载体负载l2磷-钨酸,制得不同负载量的固体酸催化剂.通过X射线衍射、傅里叶红外、N2吸附-脱附、透射电镜等表征手段对载体和催化剂进行表征.此外,采用乙醇脱水制备乙烯的反应评价该系列催化剂的活性,结果表明:在相同的反应温度下,催化剂的反应活性随着负载杂多酸量的增加而增大;对于负载量相同的固体酸催化剂,乙醇的转化率和乙烯的产率随着反应温度的升高而增大.