A kinetic Monte Carlo method on super-lattices for the study of the defect formation in the growth of close packed structures

A modified Kinetic Lattice Monte Carlo model has been developed to predict growth rate regimes and defect formation in the case of the homo-epitaxial growth of close packed crystalline structures. The model is an improvement over standard Monte Carlo algorithms, which usually retain fixed atom positions and bond partners indicative of perfect crystal lattices. Indeed, we extend the concepts of Monte Carlo growth simulations on super-lattices containing additional sites (defect sites) with respect to those of the reference material. This extension implies a reconsideration of the energetic mapping, which is extensively presented, and allows to describe a complex phenomenology that is out of accessibility of standard stochastic approaches. Results obtained using the Kawasaki and the Bond-Counting rules for the transition probability of the Monte Carlo event are discussed in details. These results demonstrate how the defect types (local or extended), the formation mechanisms and the defect generation regimes can be characterized using our approach.     

Epitaxial Growth of Sr x Ba1 − x Nb2O6 Thin Films Prepared from Sol-Gel Process

In this study, we prepared Sr _x Ba_{1 – x} Nb₂O₆ (x = 0.3, 0.5 and 0.7) thin film on 0.75 wt% La doped SrTiO₃ (100) and (110) single crystal substrates. A homogeneous coating solution was prepared with Sr and Ba acetates and Nb(OEt)₅ as raw materials, and acetic acid and diethlene glycol monomethyl ether as solvents. The substrates were coated with the solution by spin coating method. As-coated thin films were heated from 973 to 1273 K in air. The grains of the thin film on La doped SrTiO₃ (100) were pillar shaped and arranged in right angle to each other. On the other hand, the grains of these thin films on La doped SrTiO₃ were pillar shape and arranged in one direction. The crystallographic relationship of the thin film between Sr _x Ba_{1 – x} Nb₂O₆ and substrate that the 130 and 310 direction of the thin film on the substrate were oriented with c-axis in parallel to the substrate surface. On the other hand, (hk0) phase diffractions of Sr _x Ba_{1 – x} Nb₂O₆ thin film on the substrate (110) were investigated in the XRD theta-2theta measurement. It is expected that the Sr _x Ba_{1 – x} Nb₂O₆ (x = 0.3, 0.5 and 0.7) were highly oriented or epitaxial growing on La doped SrTiO₃ (110) single crystal substrate.     

Effect of epitaxial growth on the formation of the cobalt catalysts of the Fischer-Tropsch synthesis

Mixed oxides Co_xAl_yO₄ with different Al/Co ratios applied as supports for the catalysts of the Fischer-Tropsch synthesis were prepared using the solid-state chemical reaction. The Co_xAl_yO₄ supports were prepared by modifying gibbsite with various cobalt salts (acetate, nitrate, and basic carbonate). The use of basic cobalt carbonate gives the Co(20%)/Co_xAl_yO₄ catalyst, which provides an increased yield of hydrocarbons C₅₊ and a decreased methane content compared to the impregnation catalyst Co(30%)/Al₂O₃. The introduction of small amounts of rhenium additives makes it possible to enhance the yield of hydrocarbons C₅₊ (179 g m⁻³) and also to increase the selectivity with respect to the C₅–C₁₈ fraction. The introduction of basic cobalt carbonate into the support, most likely, creates favorable conditions for the epitaxial growth of the precursor of the active phase. Dedicated to Academician G. A. Abakumov on the occasion of his 70th birthday. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 1856–1860, September, 2007.     

ZnO纳米棒在Si衬底上外延生长研究

运用热蒸发ZnO粉末法,以金做催化剂,分别在Si(100)和Si(111)两种基片上外延生长了ZnO纳米棒(样品分别标为1#和2#).通过X射线衍射(XRD)和扫描电子显微镜(SEM)分析,结合ZnO与Si的晶格结构特征,从理论上得出了两个样品的晶格匹配关系.1#样品:[0001]ZnO∥[114]Si,[0001]ZnO∥[1-1-4]Si,[0001]ZnO∥[11-4]Si,[0001]ZnO∥[1-14]Si,失配度为1.54;;2#样品:[0001]ZnO∥[111]Si,[21-1-0]ZnO∥[11-0]Si,[1-21-0]ZnO∥[1-01]Si ,[1-1-20]ZnO∥[011-]Si,失配度为18.12;.研究表明Si衬底对ZnO纳米棒生长方向具有调控作用.     

Formation of Hierarchical Lamellae‐in‐Lamella Nanostructures from Polymer Blends Via Controlled Nonequilibrium Freezing

The creation of hierarchical nanostructures in polymeric materials has been intensively studied due to the great potential to tailor their physicochemical properties. Although much success has been achieved over the past decades in block copolymers, hierarchical structure engineering in polymer blends remains a great challenge. Here, the formation of hierarchical lamellae‐in‐lamella nanostructures from polymer blends via controlled nonequilibrium freezing is reported. Polymer blends are first dissolved in molten hexamethylbenzene (HMB) to form a homogeneous melt. When cooled to below its melting temperature, the HMB is crystallized and depleted, and the polymers are directionally solidified. This process is rapid enough that phase separation of the polymer blends is kinetically trapped at the nanoscale level. Then, the polymer blend epitaxially crystallizes onto the HMB inside the nanophase, resulting in the hierarchical lamellae‐in‐lamella structure. This structure is stable under ambient conditions and tunable depending on the annealing temperature and blending ratio.

     

气相传输平衡技术制备LiGaO2薄膜

为获得与GaN薄膜晶格失配小的衬底材料,报道了利用气相传输平衡技术(VTE)在(100)-βGa2O3单晶衬底上制备高度[001]取向LiGaO2薄膜的方法。经过X射线衍射分析表明得到的薄膜是由单相LiGaO2组成。利用扫描电镜(SEM)观察表面形貌,发现经气相传输平衡技术处理得到的薄膜表面形貌主要受温度的影响,表面晶粒尺寸随温度上升而增大。而X射线衍射测试表明随着温度上升,所得到的薄膜也从多晶向单晶化转变。在经过退火处理后,通过观察吸收谱发现LiGaO2薄膜中产生色心,并且色心的种类与温度有关。表明可以通过气相传输平衡技术技术,在远低于LiGaO2熔点的温度制备外延GaN用(001)LiGaO2∥(100)β-Ga2O3复合衬底。     

Crystallization of poly-p-oxybenzoate on mica

Thin film polymerization/crystallization of poly-4-oxybenzoate (P-4-OB) from melt or dilute solutions yields on mica cleavage surface an epitaxial overgrowth with crystal blocks oriented in 1 to 3 substrate directions rotated by 60°. The b and c crystal axes of P-4-OB lie in the mica cleavage plane, with the a axis being perpendicular to it. At higher polymerization temperatures a different type of P-4-OB orientation on mica was also observed: two P-4-temperatures a different type of P-4-OB orientation on mica was also observed: two P-4-OB phase I crystals, again with b- and c-axes lying parallel to mica cleavage plane, were oriented perpendicular to each other. There is a pronounced tendency of the relatively thick P-4-OB overgrowth to form complex crystal structures involving both phase I and II with different types of orientation on mica substrate. © 1996 John Wiley & Sons, Inc.     

Monitoring of the process of formation of epitaxial films with the use of ultrasoft x-ray spectroscopy

The distinctive features of the atomic and electronic structure of thin surface layers of substances in the process of formation of epitaxial silicon films on silicon are studied using the procedures of reflection and scattering of ultrasoft x-ray radiation. The angular distribution of the scattered x-ray radiation (the scattering indicatrices) and the near fine structure of SiL_2,3 spectra of reflection are investigated. The assumption of the sensitivity of the observed peak of anomalous scattering (the Yoneda peak) of x-ray radiation to the presence, in the surface regions of the materials, of extended double-boundary defects, the defects of packing, grain boundaries, dislocations, etc. is made. It is shown that the experimental procedure used makes it possible to obtain information on the surface layers of substances. Translated from Zhurnal Priklaldnoi Spektroskopii, Vol. 67, No. 4, pp. 496–498, July–August, 2000.     

MOCVD外延生长AlGaAs组份的在线监测

利用反射各向异性谱( RAS)和反射谱在线监测了AlxGa1-xAs样品的金属有机化合物汽相淀积(MOCVD)外延生长过程.通过在线监测得到的RAS和反射谱可以敏感地反映出AlxGa1-xAs外延层组份发生的变化,从而优化外延生长工艺.实验表明,反射谱中的振荡周期可以在线计算组份和生长速率,利用反射谱中的振荡的第一个最...