Dislocation structure at a \{ {\overline{1} 2\overline{1} 0} \}/ {\langle} 10\overline{1} 0 {\rangle} low-angle tilt grain boundary in LiNbO3

LiNbO₃ is a ferroelectric material with a rhombohedral R3c structure at room temperature. A LiNbO₃ bicrystal with a $ \{ {\overline{1} 2\overline{1} 0} \}/ {\langle}10\overline{1} 0{\rangle}$ 1° low-angle tilt grain boundary was successfully fabricated by diffusion bonding. The resultant boundary was then investigated using high-resolution TEM. The boundary composed a periodic array of dislocations with $ b = { 1}/ 3{\langle} \overline{1} 2\overline{1} 0{\rangle} $ . They dissociated into two partial dislocations by climb. A crystallographic consideration suggests that the Burgers vectors of the partial dislocations should be $ 1/ 3{\langle}01\overline{1} 0{\rangle} $ and $ 1/ 3{\langle}\overline{1} 100{\rangle} $ , and a stacking fault on $ \{ {\overline{1} 2\overline{1} 0} \} $ is formed between the two partial dislocations. From the separation distance of a partial dislocation pair, a stacking fault energy on $ \{ {\overline{1} 2\overline{1} 0} \} $ was estimated to be 0.25?J/m² on the basis of isotropic elasticity theory.     

Adsorption of Ni on Si(1 0 0) surface

The chemisorption of one monolayer Ni atoms on ideal Si(1 0 0) surface is studied by using the self-consistent tight binding linear muffin-tin orbital method. Energies of adsorption systems of Ni atoms on different sites are calculated. It is found that Ni atoms can adsorb at fourfold site above the surface and bridge site below the surface. The adsorption of Ni atoms can readily diffuse and penetrate into the subsurface. A Ni, Si mixed layer might exist at the Ni-Si(1 0 0) interface. The layer projected density states are calculated and compared with that of the clean surface. The charge transfers are also investigated.     

The Core Structure and Peierls Stress of $\langle 11\overline {2}0\rangle $ Dislocations in MgB2 with Mg and B Vacancies

The improved Peierls-Nabarro theory is employed to study the core structure and mobility of \(\langle 11\overline {2}0\rangle \) dissociated dislocations of MgB₂. The generalized stacking fault energy entering the theory is calculated by using first-principle methods. The effects of Mg and B vacancies on the properties of \(\langle 11\overline {2}0\rangle \) dislocations are also presented. It is found that Mg vacancy can reduce the antiphase boundary energy and unstable stacking fault energy obviously compared with B vacancy. Peierls stress of MgB₂ with Mg vacancy is about 1/4 ～1/5 of MgB₂ and MgB₂ with B vacancy.     

Wet chemical etching of the (111)In and $$ \left( {\bar 1\bar 1\bar 1} \right) $$Sb planes of InSb substrates

This paper examines etching of the polar planes (111)In and $ \left( {\bar 1\bar 1\bar 1} \right) $ \left( {\bar 1\bar 1\bar 1} \right) Sb of InSb wafers for liquid phase epitaxy in various etchants after mechanical and chemomechanical polishing. We describe procedures for polishing wafers and removing residual abrasive particles from the surface of polished wafers. A tartaric-acid-based etchant is shown to ensure a mirror-smooth finish of the $ \left( {\bar 1\bar 1\bar 1} \right) $ \left( {\bar 1\bar 1\bar 1} \right) Sb surface, with no visible oxidation. Etching of the (111)In surface with a lactic-acid-based etchant produces planes inclined to the parent surface at an angle close to the misalignment angle between the surface and (111) plane.     

<10$$ \bar{1} $$0> Dislocation at a {2$$ \bar{1} $$$$ \bar{1} $$0} low-angle grain boundary in LiNbO3

A LiNbO₃ bicrystal that contains a {2\( \bar{1} \) \( \bar{1} \)0} low-angle grain boundary with both of 2° tilt misorientation and a slight twist misorientation was fabricated, and resulting dislocation structure at the boundary was analyzed by using transmission electron microscopy (TEM) and scanning TEM. The observations revealed that two types of dislocations of b = 1/3 <2\( \bar{1} \) \( \bar{1} \)0> and b = <10\( \bar{1} \)0> are formed at the boundary. A 1/3 <2\( \bar{1} \) \( \bar{1} \)0> dislocation, which dissociates into two partial dislocations with a {2\( \bar{1} \) \( \bar{1} \)0} stacking fault in between, compensates only tilt misorientation of the boundary. On the other hand, it was found that a <10\( \bar{1} \)0> dislocation, which dissociates into three equivalent partial dislocations with b = 1/3 <10\( \bar{1} \)0>, has both edge and screw components in total. That is, the <10\( \bar{1} \)0> dislocations are formed to compensate the twist misorientation of the boundary, in addition to the tilt misorientation. It is interesting that the three partial dislocations from a <10\( \bar{1} \)0> dislocation are arranged in a zigzag pattern with left–right asymmetry. This special configuration is suggested to originate from the presence of stable stacking fault structure on the {2\( \bar{1} \) \( \bar{1} \)3} plane in LiNbO₃.     

Molecular dynamics study of cluster impact on the (0 0 1) and (1 1 0) surfaces of fcc metals

Molecular dynamics simulations of the impact deposition of metal clusters on fcc metal surfaces are presented. Two-dimensional elongated islands are formed when the incident cluster travels parallel to the surface. For perpendicular incidence the results of the impact event are very sensitive to the relative cohesive properties of the cluster and substrate atoms.     

Energetics of Ge addimers on the Si(1 0 0) and Ge(1 0 0) surfaces: a comparative study

The adsorption energetics of Ge dimers on the (1 0 0) surfaces of Ge and Si has been investigated using the first-principles molecular dynamics method. Four high-symmetry configurations have been considered and fully relaxed. The most stable configuration for Ge dimers on Si(1 0 0) is found to be in the trough between two surface dimer rows, oriented parallel to the substrate Si dimers. These results are consistent with recent experimental studies of the system using the scanning tunneling microscopy (STM), and help to clarify some existing controversies on the interpretation of the STM images. In contrast, for Ge dimers on Ge(1 0 0), the most stable configuration is on top of the substrate dimer row.     

An economic model for \font\twelveit=cmti10 scaled 1600$\overline{\kern‐0.85ex\hbox{\twelveit X}}$\nopagenumbers\end and R charts with time‐varying parameters

This paper proposes an economic model for the selection of time‐varying control chart parameters for monitoring on‐line the mean and variance of a normally distributed quality characteristic. The process is subject to two independent assignable causes. One cause changes the process mean and the other changes the process variance. The occurrence times of these assignable causes are described by Weibull distributions having increasing failure rates. The paper combines two existing models: (I) the model of Ohta and Rahim (IIE Transactions 1997; 29 :481–486) for a dynamic economic design of $\overline{X}$\nopagenumbers\end control charts, where a single assignable cause occurs according to a Weibull distribution and all design parameters are time varying; (II) the model of Costa and Rahim (QRE International 2000; 16 :143–156) for the joint economic design of $\overline{X}$\nopagenumbers\end and R control charts where two assignable causes occur independently according to Weibull distribution, with variable sampling intervals. The advantages of the proposed model over traditional $\overline{X}$\nopagenumbers\end and R control charts with fixed parameters are presented. Copyright © 2002 John Wiley & Sons, Ltd.     

Molecular dynamics description of silver adatom diffusion on Ag(1 0 0) and Ag(1 1 1) surfaces

The self-diffusion processes of single adatoms on Ag(1 0 0) and Ag(1 1 1) surfaces have been studied using molecular-dynamics simulations and a many-body potential derived in the framework of the second-moment approximation to the tight-binding model. Our results for the (1 0 0) surface indicate that, although the migration energy for hopping is lower than that of the exchange mechanism, the exchange diffusion is higher than hopping diffusion for temperatures above 600 K. The migration energy for the hopping mechanism is in very good agreement with the experiment and the results of ab initio calculations. We also find that for the Ag(1 1 1) face the dominant mechanism is the hopping, which exhibit Arrhenius behaviour with two distinct temperature ranges, corresponding to two different migration energies. The diffusion in the high temperature region is mainly due to correlated jumps requiring an activation energy which is in excellent agreement with the experimental data. In addition the temperature dependence of the mean-square-displacements and the relaxations of both surface atoms and adatoms are presented and compared with previous studies.     

Adsorption of single Ag and Cu atoms on regular and defective MgO(0 0 1) substrates: an ab initio study

The DFT slab calculations were performed for Ag and Cu atoms adsorbed on both regular and defective MgO(0 0 1) substrates. Both metal atoms and surface O vacancies (F_s centers) were distributed uniformly with a concentration of one Ag, Cu or F_s per 2×2 surface supercell. Surface O²⁻ ions are energetically more preferable for metal-atom adsorption on a regular substrate as compared to Mg²⁺ ions. The nature of the interaction between Ag or Cu adatoms and a defectless MgO substrate is physisorption (despite the difference in the adsorption energies: 0.62 vs. 0.39 eV per Cu and Ag adatom, respectively). Above the F_s centers, metal atoms are bounded much stronger when compared with regular O²⁻ sites (2.4  vs. 2.1 eV per Cu and Ag adatoms, respectively). This is accompanied by a substantial charge transfer towards each adatom (Δq_Cu=0.41e and Δq_Ag=0.32e) as well as a formation of partly covalent Me-F_s bonds across the interface (Mulliken bond populations p_Cu-Fs=0.25e and p_Ag-Fs=0.33e).     

A SiC bicrystal junction on the (0 0 0 1) plane

A SiC bicrystal junction in which two crystals superpose with a common (0001) plane has been investigated by optical microscopy and X-ray precession camera techniques. The behaviour of such a junction is discussed from the viewpoint of sintering and grain boundaries in SiC using a crystallographic concept of compound tessellation. Six examples of bicrystals are considered with respect to the observed and calculated superposing rotation angles and the densities of the superpositions.     

Stress and reconstruction on (0 0 1) transition-metal surfaces

We investigate the role of surface stress in the hex reconstruction of (0 0 1) transition-metal surfaces introducing the density-functional-theory stress density, a theoretical tool allowing the local analysis of the stress. By ab initio total energy, stress, and stress density calculations for Ir (0 0 1) we show that the reconstruction is due to the concurrence of tensile stress relief in the surface layer and the huge outward relaxation thereof. The latter causes a compressive stress relief in the region between the surface layer and the substrate, leading to an increased total surface stress.     

Evaluation of integrals of the typel_{(2i + 1)/2} (b, - c^2 ,\tau ) = c^i \int\limits_0^\tau {\frac{{[\exp b(\theta - \tau ) - c^2 /\theta ]}}{{\theta ^{(2i + 1)/2} }}} d\theta (i = 0, 1, \ldots )

A representation of integrals of the typel(2i+1)/2(b.?c²,τ) is obtained in the form of infinite series. Tables of integrals I_3/2 and I_1/2 are presented.     

SrO分子在GaN(0001)表面吸附的密度泛函理论研究

建立了SrO/GaN(0001)2×2表面吸附模型,采用基于第一性原理的密度泛函理论平面波超软赝势方法对SrO分子的吸附生长进行了计算,详细研究了SrO分子在表面的吸附位置、吸附能及表面化学键特性。计算发现,SrO分子在GaN(0001)表面吸附不会发生分解,最稳定吸附位为Ga桥位,吸附能达到7.257~7.264 eV。通过电荷布居数和态密度分析,SrO分子吸附后O与表面的一个Ga原子形成的化学键表现出共价键特征,电子由SrO转移给表面部分Ga原子,GaN(0001)仍存在表面态。     

Preferentially oriented thin-film growth of CuO(1 1 1) and Cu2O(0 0 1) on MgO(0 0 1) substrate by reactive dc-magnetron sputtering

Copper oxide films deposited on MgO(0 0 1) substrates by reactive magnetron sputtering under the metal-mode condition were studied by X-ray diffraction (XRD) and reflection high-energy electron diffraction (RHEED) analyses for structural analysis, and X-ray-excited Auger electron spectroscopy (XAES) for chemical bonding analysis. CuO(1 1 1) thin films grew from their initial growth stage maintaining the same crystallinity on MgO(0 0 1) substrates at 400°C. When the substrate temperature was increased to 600 °C, the as-sputtered films comprise Cu(0 0 1), amorphous Cu₂O phase, and Cu₂O(0 0 1) phase. The Cu(0 0 1) phase was observed at initial growth stage. This is probably because O₂ gas molecules could not sufficiently stick to the MgO substrate at 600 °C. Single phase of Cu₂O(0 0 1) was obtained by the cooling of the as-sputtered films in O₂ atmosphere. The growth of single phase Cu₂O(0 0 1) is considered as a solid-phase heteroepitaxial growth on MgO(0 0 1) surface, which was caused by incorporating O₂ gas into the as-sputtered films.     

Transmission electron microscope study of the topotactic reaction of (0 0 1), (0 1 1) and (1 1 1) Ag films and Te

The formation, structure and morphology of silver telluride was investigated in the reaction of (0 0 1), (0 1 1) and (1 1 1) single crystalline Ag films with vacuum deposited Te. Silver films 30–40 nm in thickness were deposited by thermal evaporation onto water- and chlorine-treated NaCl. Onto this silver 1–40 nm of tellurium were deposited at 100 and 200 °C. The Ag–Te reaction occurred during Te deposition. Accordingly, formation of the compound phase was investigated from the nucleation stage through complete tellurization on either side of the polymorphic phase transformation temperature (T_c=150 °C). Transmission electron microscope and selected area electron diffraction showed that monoclinic silver telluride (Ag₂Te) of different morphology and texture was always formed. The orientation of silver and monoclinic phase upon differently oriented monocrystalline Ag films and at deposition temperatures around T_c is discussed.     

Growth process of CuO(1 1 1) and Cu2O(0 0 1) thin films on MgO(0 0 1) substrate under metal-mode condition by reactive dc-magnetron sputtering

The growth process of CuO and Cu₂O thin films on MgO(0 0 1) substrates by reactive dc-magnetron sputtering was studied by reflection high-energy electron diffraction (RHEED) and atomic-force microscopy (AFM). The RHEED pattern and AFM image showed that (1) three-dimensional Cu(0 0 1) islands grew on MgO under the nonreactive sputtering condition, (2) CuO(1 1 1) was deposited layer by layer on MgO at 400 °C under the reactive sputtering condition, and (3) the film deposited at 600 °C in the initial growth stage was composed of three-dimensional Cu islands because O₂ gas could not be incorporated into them due to the low sticking coefficient of O₂ on MgO under the reactive sputtering condition. The layer-by-layer CuO(1 1 1) thin-film growth process is discussed from the viewpoint that Cu and oxygen species are supplied in stoichiometry onto the MgO substrate to form CuO thin-film crystals while maintaining minimum interfacial energy between CuO and MgO.