First-principles study of p-type transparent conductive oxides CuXO2 (X=Y, Sc, and Al)

Using first-principles methods we have calculated electronic structures, optical properties, and hole conductivities of CuXO2 (X=Y, Sc, and Al). We show that the direct optical band gaps of CuYO2 and CuScO2 are approximately equal to their fundamental band gaps and the conduction bands of them are localized. The direct optical band gaps of CuXO2 (X=Y, Sc, and Al) are 3.3, 3.6, and 3.2 eV, respectively, which are consistent with experimental values of 3.5, 3.7, and 3.5 eV. We find that the hole mobility along long lattice c is higher than that along other directions through calculating effective masses of the three oxides. By analyzing band offset we find that CuScO2 has the highest valence band maximum (VBM) among CuXO2 (X=Y, Sc, and Al). In addition, the approximate transitivity of band offset suggests that CuScO2 has a higher VBM than CuGaO2 and CuInO2 [Phys. Rev. Lett. 88, 066405 (2002)]. We conclude that CuScO2 has a higher p-type doping ability in terms of the doping limit rule. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.2991157]

First-principles study on rutile TiO2 quantum dots

The electronic structure of rutile TiO2 quantum dots (QDs) are investigated via the first-principles band structure method. We first propose a model to passivate the rutile TiO2 surfaces for the local density approximation calculations. In this model pseudohydrogen atoms are used to passivate the surface dangling bonds, which remove the localized in-cap surface states in the TiO2 QDs. As the size of the QD decreases, the band gap evolves as E-g(dot) = E-g(bulk) + 73.70/d(1.93), where E-g(dot) and d are the band gap and diameter of the QD, and E-g(bulk) is the band gap of the bulk rutile TiO2. The valence band maximum and the conduction band minimum states of the QDs are distributed mostly in the interior of the QDs, and they well inherit the atomic characteristics of those states of the bulk rutile TiO2.

Band-gap bowing and p-type doping of (Zn, Mg, Be)O wide-gap semiconductor alloys: a first-principles study

Using a first-principles band-structure method and a special quasirandom structure (SQS) approach, we systematically calculate the band gap bowing parameters and p-type doping properties of (Zn, Mg, Be)O related random ternary and quaternary alloys. We show that the bowing parameters for ZnBeO and MgBeO alloys are large and dependent on composition. This is due to the size difference and chemical mismatch between Be and Zn(Mg) atoms. We also demonstrate that adding a small amount of Be into MgO reduces the band gap indicating that the bowing parameter is larger than the band-gap difference. We select an ideal N atom with lower p atomic energy level as dopant to perform p-type doping of ZnBeO and ZnMgBeO alloys. For N doped in ZnBeO alloy, we show that the acceptor transition energies become shallower as the number of the nearest neighbor Be atoms increases. This is thought to be because of the reduction of p-d repulsion. The N-O acceptor transition energies are deep in the ZnMgBeO quaternary alloy lattice-matched to GaN substrate due to the lower valence band maximum. These decrease slightly as there are more nearest neighbor Mg atoms surrounding the N dopant. The important natural valence band alignment between ZnO, MgO, BeO, ZnBeO, and ZnMgBeO quaternary alloy is also investigated.

Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations

We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB2 (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group using the ab initio pseudopotential total energy method. Our calculations indicate that there is a relationship between elastic constant and valence electron concentration (VEC): the bulk modulus and shear modulus achieve their maximum when the VEC is in the range of 6.8-7.2. In addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the Fermi level, which determines the cohesive energy and elastic properties. The maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of TM d-B p bonding states without filling the antibonding states. On the basis of the observed relationship, we predict that alloying W and Re in the orthorhombic structure OsB2 might be harder than alloying the Ir element. Indeed, the further calculations confirmed this expectation.

Experimental study and simulation principles of an oil-gas multiphase transportation system

Presented is an experimental study on the performance of an oil-gas multiphase transportation system, especially on the multiphase flow patterns, multiphase pumping and multiphase metering of the system. A dynamic simulation analysis is conducted to deduce simulation parameters of the system and similarity criteria under simplified conditions are obtained. The reliability and feasibility of two-phase flow experiment with oil and natural gas simulated by water and air are discussed by using the similarity criteria.

Effect of Rock Mass Structure and Block Size on the Slope Stability-Physical Modeling and Discrete Element Simulation

This paper studies the stability of jointed rock slopes by using our improved three-dimensional discrete element methods (DEM) and physical modeling. Results show that the DEM can simulate all failure modes of rock slopes with different joint configurations. The stress in each rock block is not homogeneous and blocks rotate in failure development. Failure modes depend on the configuration of joints. Toppling failure is observed for the slope with straight joints and sliding failure is observed for the slope with staged joints. The DEM results are also compared with those of limit equilibrium method (LEM). Without considering the joints in rock masses, the LEM predicts much higher factor of safety than physical modeling and DEM. The failure mode and factor of safety predicted by the DEM are in good agreement with laboratory tests for any jointed rock slope.

Numerical Analyses of Discrete Gust Response for an Aircraft

Based on Navier-Stokes equations and structural and flight dynamic equations of motion, dynamic responses in vertical discrete gust flow perturbation are investigated for a supersonic transport model. A tightly coupled method was developed by subiterations between aerodynamic equations and dynamic equations of motion. First, under the assumption of rigid-body and single freedom of motion in the vertical plunging, the results of a direct-coupling method are compared with the results of quasi-steady model method. Then, gust responses for the one-minus-cosine gust profile arc analyzed with two freedoms of motion in plunging and pitching for the airplane configurations with and without the consideration of structural deformation.

Characterization of a Laser-Discrete Quenched Steel Substrate/Chromium System by Dissolving Coatings

A laser-discrete quenched steel (LDQS) substrate/as-deposited chromium (top high-contraction (HC) and underlying low-contraction (LC) chromium) system was investigated by dissolving coatings in order to reveal the mechanism that the service life of the coated parts is largely improved using the hybrid technique of laser pre-quenching plus chromium post-depositing. It was found that the surface characteristics of the substrate, LC and HC chromium layer can be simultaneously revealed owing to the dissolution edge effect of chromium coatings. Moreover, the periodical gradient morphologies of the LDQS substrate are clearly shown: the surfaces of laser transformation-hardened regions are rather smooth; a lot of fine micro-holes exist in the transition zones; there are many micro-dimples in the original substrate. Furthermore, the novel method of dissolving coatings with sharp interfaces may be used to reveal the structural features of a substrate/coating system, explore the effect of the substrate on the initial microstructure and morphologies of coatings, and check the quality of the coated-parts.

Stochastic Structural Model of Rock and Soil Aggregates by Continuum-Based Discrete Element Method

This paper first presents a stochastic structural model to describe the random geometrical features of rock and soil aggregates. The stochastic structural model uses mixture ratio, rock size and rock shape to construct the microstructures of aggregates,and introduces two types of structural elements (block element and jointed element) and three types of material elements (rock element, soil element, and weaker jointed element)for this microstructure. Then, continuum-based discrete element method is used to study the deformation and failure mechanism of rock and soil aggregate through a series of loading tests. It is found that the stress-strain curve of rock and soil aggregates is nonlinear, and the failure is usually initialized from weaker jointed elements. Finally, some factors such as mixture ratio, rock size and rock shape are studied in detail. The numerical results are in good agreement with in situ test. Therefore, current model is effective for simulating the mechanical behaviors of rock and soil aggregates.

Teracluster LSSC-II - Its Designing Principles and Applications in Large Scale Numerical Simulations

The teracluster LSSC-II installed at the State Key Laboratory of Scientific and Engineering Computing, Chinese Academy of Sciences is one of the most powerful PC clusters in China. It has a peek performance of 2Tflops. With a Linpack performance of 1.04Tflops, it is ranked at the 43rd place in the 20th TOP500 List (November 2002), 51st place in the 21st TOP500 List (June 2003), and the 82nd place in the 22nd TOP500 List (November 2003) with a new Linpack performance of 1.3Tflops. In this paper, we present some design principles of this cluster, as well as its applications in some largescale numerical simulations.

Application of Three-Dimensional Discrete Element Face-to-Face Contact Model with Fissure Water Pressure to Stability Analysis of Landslide in Panluo Iron Mine

Three-dimensional discrete element face-to-face contact model with fissure water pressure is established in this paper and the model is used to simulate three-stage process of landslide under fissure water pressure in the opencast mine, according to the actual state of landslide in Panluo iron mine where landslide happened in 1990 and was fathered in 1999. The calculation results show that fissure water pressure on the sliding surface is the main reason causing landslide and the local soft interlayer weakens the stability of slope. If the discrete element method adopts the same assumption as the limit equilibrium method, the results of two methods are in good agreement; while if the assumption is not adopted in the discrete element method, the critical phi numerically calculated is less than the one calculated by use of the limit equilibrium method for the same C. Thus, from an engineering point of view, the result from the discrete element model simulation is safer and has more widely application since the discrete element model takes into account the effect of rock mass structures.

Size Effects in Micro-bending Deformation of MEMS Devices Based on the Discrete Dislocation Theory

In the present research, the discrete dislocation theory is used to analyze the size effect phenomena for the MEMS devices undergoing micro-bending load. A consistent result with the experimental one in literature is obtained. In order to check the effectiveness to use the discrete dislocation theory in predicting the size effect, both the basic version theory and the updated one are adopted simultaneously. The normalized stress-strain relations of the material are obtained for different plate thickness or for different obstacle density. The prediction results are compared with experimental results.

On dispersion-controlled principles for non-oscillatory shock-capturing schemes

The role of dispersions in the numerical solutions of hydrodynamic equation systems has been realized for long time. It is only during the last two decades that extensive studies on the dispersion-controlled dissipative (DCD) schemes were reported. The studies have demonstrated that this kind of the schemes is distinct from conventional dissipation-based schemes in which the dispersion term of the modified equation is not considered in scheme construction to avoid nonphysical oscillation occurring in shock wave simulations. The principle of the dispersion controlled aims at removing nonphysical oscillations by making use of dispersion characteristics instead of adding artificial viscosity to dissipate the oscillation as the conventional schemes do. Research progresses on the dispersion controlled principles are reviewed in this paper, including the exploration of the role of dispersions in numerical simulations, the development of the dispersion-controlled principles, efforts devoted to high-order dispersion-controlled dissipative schemes, the extension to both the finite volume and the finite element methods, scheme verification and solution validation, and comments on several aspects of the schemes from author's viewpoint.

Degradation failure features of chromium-plated gun barrels with a laser-discrete-quenched substrate

The effect of substrate laser-discrete quenching on the degradation failure of chromium-plated gun barrels was metallurgically investigated. The results show that substrate laser-discrete quenching changes the failure patterns of chromium coatings during firing, and some periodic through-thickness cracks in the fired chromium coatings are justly located at original substrate zones between two adjacent laser-quenched tracks. Moreover, chromium coatings and the laser-quenched zones on the substrate are simultaneously degraded in microstructure and property during firing. Furthermore, the periodic structure of the laser-discrete-quenched steel (LDQS) substrate near the breech remains after firing, and the hardness of the fired laser-quenched zones is still higher than that of original substrates. The specific failure features were utilized to illustrate the mechanism of the extended service life of chromium-plated gun barrels with the LDQS substrate. (c) 2007 Elsevier B.V All rights reserved.

Analysis of critical excavation depth for a jointed rock slope using a face-to-face discrete element method

The critical excavation depth of a jointed rock slope is an important problem in rock engineering. This paper studies the critical excavation depth for two idealized jointed rock slopes by employing a face-to-face discrete element method (DEM). The DEM is based on the discontinuity analysis which can consider anisotropic and discontinuous deformations due to joints and their orientations. It uses four lump-points at each surface of rock blocks to describe their interactions. The relationship between the critical excavation depth D-s and the natural slope angle alpha, the joint inclination angle theta as well as the strength parameters of the joints c(r) ,phi(r) is analyzed, and the critical excavation depth obtained with this DEM and the limit equilibrium method (LEM) is compared. Furthermore, effects of joints on the failure modes are compared between DEM simulations and experimental observations. It is found that the DEM predicts a lower critical excavation depth than the LEM if the joint structures in the rock mass are not ignored.