Effect of grain boundary structures on the behavior of He defects in Ni: An atomistic study

We investigated the effect of grain boundary structures on the trapping strength of He_N(N is the number of helium atoms) defects in the grain boundaries of nickel. The results suggest that the binding energy of an interstitial helium atom to the grain boundary plane is the strongest among all sites around the plane. The He_N defect is much more stable in nickel bulk than in the grain boundary plane. Besides, the binding energy of an interstitial helium atom to a vacancy is stronger than that to a grain boundary plane. The binding strength between the grain boundary and the He _N defect increases with the defect size. Moreover, the binding strength of the He_N defect to the Σ3(12)[110] grain boundary becomes much weaker than that to other grain boundaries as the defect size increases.     

A density-functional theory for (BAs)n clusters (n=1 14): structures, stabilities and electronic properties

This paper investigates the lowest-energy structures,stabilities and electronic properties of (BAs) n clusters (n=1-14) by means of the density-functional theory.The results show that the lowest-energy structures undergo a structural change from two-dimensional to three-dimensional when n=4.With the increase of the cluster size (n 6),the (BAs) n clusters tend to adopt cage-like structures,which can be considered as being built from B 2 As 2 and six-membered rings with B-As bond alternative arrangement.The binding energy per atom,second-order energy differences,vertical electron affinity and vertical ionization potential are calculated and discussed.The caculated HOMO-LUMO gaps reveal that the clusters have typical semiconductor characteristics.The analysis of partial density of states suggests that there are strong covalence and molecular characteristics in the clusters.     

Structures and electronic properties of SimN8-m（0 〈 m 〈 8） clusters： a density functional theory study

The geometries, electronic structures and related properties of SimN8-m（0 〈 m 〈 8） clusters are studied using density functional theory （DFT） with hybrid functional B3LYP. The calculated results reveal several trends. For any stoichiometric clusters, the lowest energy isomers with an alteration of N and Si atoms are favourable in energy if the numbers of Si and N atoms are large enough to form ... Si N-Si-N... alternative chains. The bond lengths of single Si-N bonds are very close to the corresponding values of the bulk and other SiN clusters. The geometries for N-rich and Si4N4 clusters are planar structures, but three-dimensional structures are favourable in energy for Si-rich clusters. With the increase of m, the isotropic polarizability and average polarizability increase, the total binding energies generally decrease, the HOMO-LUMO gap and vertical ionization potential oscillate with increasing number of valence electrons, and their values with even valence electrons are larger than those with odd valence electrons. The atomic charges, IR and Raman properties are also reported.     

Potential Energy Surfaces of Nitrogen Dioxide for the Ground State

The potential energy function of nitrogen dioxide with the C2v symmetry in the ground state is represented using the simplified Sorbie-Murrell many-body expansion function in terms of the symmetry of NO2. Using the potential energy function, some potential energy surfaces of NO2（C2v, X^-^2A1）, such as the bond stretching contour plot for a fixed equilibrium geometry angle θ and contour for O moving around N-O （R1）, in which R1 is fixed at the equilibrium bond length, are depicted. The potential energy surfaces are analysed. Moreover, the equilibrium parameters for NO2 with the C2v, Cs and Dsn symmetries, such as equilibrium geometry structures and energies, are calculated by the ab initio （CBS-Q） method.     

Effect of O–O bonds on p-type conductivity in Ag-doped ZnO twin grain boundaries

Based on density functional theory, first-principles calculation is applied to study the electronic properties of undoped and Ag-doped Zn O-Σ7(12ˉ30) twin grain boundaries(GBs). The calculated result indicates that the twin GBs can facilitate the formation and aggregation of Ag substitution at Zn sites(AgZn) due to the strain release. Meanwhile, some twin GBs can also lower the ionization energy of AgZn. The density of state shows that the O–O bonds in GBs play a key role in the formation of a shallow acceptor energy level. When AgZnbonds with one O atom in the O–O bond, the antibonding state of the O–O bond becomes partially occupied. As a result, a weak spin splitting occurs in the antibonding state, which causes a shallow empty energy level above the valence band maximum. Further, the model can be applied to explain the origin of p-type conductivity in Ag-doped Zn O.     

Two-dimensional Janus van der Waals heterojunctions: A review of recent research progresses

Two-dimensional Jamus van der Waals(vdW)heterojunctions,referring to the junction containing at least one Janus material,are found to exhibit tuneable electronic structures,wide light adsorption spectra,controllable contact resistance,and sufficient redox potential due to the intrinsic polarization and unique interlayer coupling.These novel structures and properties are promising for the potential applications in eleetronics and energy conversion devices.To provide a comprehensive picture about the research progress and guide the following investigations,here we summarize their fundamental properties of different types of two-dimensional Janus vdW heterostruct ures including electronic struc-ture,interface contact and optical properties,and discuss the potential applications in electronics and energy conversion devices.The further challenges and possible research directions of the novel heterojunctions are discussed at the end of this review.     

Deformation study of bicrystalline and nano-polycrystalline structures using phase field crystal method

Deformation behaviors of bicrystalline and nano-polycrystalline structures of various tilt angles and inclination angles in two dimensions are investigated in detail using a two-mode phase field crystal model.The interaction between grain boundary(GB)and dislocation is also examined in bicrystals and nano-polycrystals that both contain asymmetric and symmetric tilt GBs,with energy analysis being carried out to analyze these processes.During deformation simulations,we assume the volume of each simulation cell at every time step is coincident with that of the initial state just before deformation.Our simulation results show that the behaviors of symmetric and asymmetric GBs in bicrystals and nano-polycrystals differ from each other depending on tilt angle and inclination angle.A new dislocation emission mechanism of interest is observed in bicrystals which contain low angle symmetric tilt GBs.Low angle GB has a higher mobility relative to high angle GB in both bicrystalline and nano-polycrystalline structures,as does asymmetric GB to symmetric GB.The generation,motion,pileup and annihilation of dislocations,grain rotation and grain coalescence are observed,which is consistent with the simulation results obtained by molecular dynamics.These simulation results can provide strong guidelines for experimentation.     

Potential energy surfaces of ozone in the ground state

Equilibrium parameters of ozone, such as equilibrium geometry structure parameters, force constants and dissociation energy are presented by CBS-Q {\it ab initio} calculations. The calculated equilibrium geometry structure parameters and energy are in agreement with the corresponding experimental values. The potential energy function of ozone with a C离解能;空气;能量表面;地面ozone, potential energy surface, barrier, dissociation energyProject supported by the National Natural Science Foundation of China (Grant Nos~10376021 and 10676025), and the Scientific Research Fund of Sichuan Provincial Education Department, China (Grant No~2006A131).2006-10-08Equilibrium parameters of ozone, such as equilibrium geometry structure parameters, force constants and dissociation energy are presented by CBS-Q ab initio calculations. The calculated equilibrium geometry structure parameters and energy are in agreement with the corresponding experimental values. The potential energy function of ozone with a C2v symmetry in the ground state is described by the simplified Sorbie-Murrell many-body expansion potential function according to the ozone molecule symmetry. The contour of bond stretching vibration potential of an O3 in the ground state, with a bond angle （θ） fixed, and the contour of O3 potential for O rotating around O1-O （R1）, with O1-O bond length taken as the one at equilibrium, are plotted. Moreover, the potentials are analysed.     

Density functional calculations on 13-atom Pd12M （M= Sc-Ni） bimetallic clusters

The geometric structures,electronic and magnetic properties of the 3d transition metal doped clusters Pd12M(M=Sc-Ni) are studied using the semi-core pseudopots density functional theory.The groundstate geometric structure of the Pd12M cluster is probably of pseudoicosahedron.The Ih-Pd12M cluster has the most thermodynamic stability in five different symmetric isomers.The energy gap shows that Pd12M cluster is partly metallic.Both the absolutely predominant metal bond and very weak covalent bond might exist in the Pd12M cluster.The magnetic moment of Pd12M varies from 0 to 5 μB,implying that it has a potential application in new nanomaterials with tunable magnetic properties.     

Effect of Cr,Mo, and Nb additions on intergranular cohesion of ferritic stainless steel: First-principles determination

Effects of Cr, Mo, and Nb on the ferritic stainless steel ]2（210） grain boundary and intragranularity are investigated using the first-principles principle. Different positions of solute atoms are considered. Structural stability is lowered by Cr doping and enhanced by Mo and Nb doping. A ranking on the effect of solute atoms enhancing the cohesive strength of the grain boundary, from the strongest to the weakest is Cr, Mo, and Nb. Cr clearly prefers to locate in the intragranular region of Fe rather than in the grain boundary, while Mo and Nb tend to segregate to the grain boundary. Solute Mo and Nb atoms possess a strong driving force for segregation to the grain boundary from the intragranular region, which increases the grain boundary embrittlement. For Mo- and Nb-doped systems, a remarkable quantity of electrons accumulate in the region close to Mo （Nb）. Therefore, the bond strength may increase. With Cr, Mo, and Nb additions, an anti-parallel island is formed around the center of the grain boundary.     

Atomistic simulation of topaz:Structure,defect,and vibrational properties

The clay force field(CLAYFF) was supplemented by fluorine potential parameters deriving from experimental structures and used to model various topazes. The calculated cell parameters agree well with the observed structures. The quasi-linear correlation of the b lattice parameter to different F/OH ratios calculated by changing fluorine contents in OH-topaz supports that the F content can be measured by an optical method. Hydrogen bond calculations reveal that the hydrogen bond interaction to H1 is stronger than that to H2, and the more fluorine in the structure, the stronger the hydrogen bond interaction of hydroxyl hydrogen. Defect calculations provide the formation energies of all common defects and can be used to judge the ease of formation of them. The calculated vibrational frequencies are fairly consistent with available experimental results, and the 1080-cm-1frequency often occurring in natural OH-topaz samples can be attributed to Si–F stretching because of the F substitution to OH and the Al–Si exchange.     

Simple Woods-Saxon-type form for Ωα and Ξα interactions using folding model

We derive a simple Woods-Saxon-type form for potentials between Y=Ξ,Ωandαusing a single-folding potential method,based on a separable Y-nucleon Potential.The PotentialsΞ+αandΩ+αare accordingly obtained using the ESC08 c Nijmegens potential(in 3 S1 channel)and HAL QCD collaborationΩN interactions(in lattice QCD),respectively.In deriving the potential between Y andα,the same potential between Y and N is employed.The binding energy,scattering length,and effective range of the Y particle on the alpha particle are approximated by the resulting potentials.The depths of the potentials inΩαandΞαsystems are obtained at-61 MeV and-24.4 MeV,respectively.In the case of theΞαpotential,a fairly good agreement is observed between the single-folding potential method and the phenomenological potential of the Dover-Gal model.These potentials can be used in 3-,4-and 5-body cluster structures ofΩandΞhypernuclei.     

Detecting Multi-Scale Coherent Eddy Structures and Intermittency in Turbulent Boundary Layer by Wavelet Analysis

Multi-scale decomposition by wavelet transform has been performed to velocity time sequences obtained by fine measurements of turbulent boundary layer flow. A conditional sampling technique for detecting multi-scale coherent eddy structures in turbulent field is proposed by using multi-scale instantaneous intensity factor and flatness factor of wavelet coefficients. Although the number of coherent eddy structures in the turbulent boundary layer is very small, their energy percentage with respect to the turbulence kinetic energy is high. Especially in buffer layer, the energy percentages of coherent structures are significantly higher than those in the logarithmic layer, indicating that the buffer layer is the most active region in the turbulent boundary layer. These multi-scale coherent eddy structures share some common dynamical characteristics and are responsible for the anomalous scaling law in the turbulent boundary layer.     

Simulation of grain boundary effect on characteristics of ZnO thin film transistor by considering the location and orientation of grain boundary

The grain boundaries (GBs) have a strong effect on the electric properties of ZnO thin film transistors (TFTs). A novel grain boundary model was developed to analyse the effect. The model was characterized with different angles between the orientation of the grain boundary and the channel direction. The potential barriers formed by the grain boundaries increase with the increase of the grain boundary angle, so the degradation of the transistor characteristics increases. When a grain boundary is close to the drain edge, the potential barrier height reduces, so the electric properties were improved.     

Heterojunction Effect in Weak Epitaxy Growth Thin Films Investigated by Kelvin Probe Force Microscopy

We investigate the heterojunction effect between para-sexiphenyl （p-6P） and copper phthalocyanine （CuPc） using Kelvin probe force microscopy. CuPc films are grown on the inducing layer p-6P by a weak epitaxy growth technique. The surface potential images of Kelvin probe force microscopy indicate the band bending in CuPc, which reduces grain boundary barriers and lead to the accumulation of holes in the CuPc layer. The electrical potentiM distribution on the surface of heterojunction films shows negligible grain boundary barriers in the CuPc layers. The relation between band bending and grain boundary barrier in the weak epitaxy growth thin films is revealed.     

First-principles study of the electronic and optical properties of the （Y,N）-codoped anatase TiO2 photocatalyst

First-principles plane-wave pseudopotential calculations are performed to study the geometrical structures,formation energies,and electronic and optical properties of Y-doped,N-doped,and(Y,N)-codoped TiO 2.The calculated results show that Y and N codoping leads to lattice distortion,easier separation of photogenerated electron-hole pairs and band gap narrowing.The optical absorption spectra indicate that an obvious red-shift occurs upon Y and N codoping,which enhances visible-light photocatalytic activity.     

Resonant tunneling through double-barrier structures on graphene

Quantum resonant tunneling behaviors of double-barrier structures on graphene are investigated under the tightbinding approximation. The Klein tunneling and resonant tunneling are demonstrated for the quasiparticles with energy close to the Dirac points. The Klein tunneling vanishes by increasing the height of the potential barriers to more than 300 meV. The Dirac transport properties continuously change to the Schro¨dinger ones. It is found that the peaks of resonant tunneling approximate to the eigen-levels of graphene nanoribbons under appropriate boundary conditions. A comparison between the zigzag- and armchair-edge barriers is given.     

Resonant tunneling through double-barrier structures on grapheneResonant tunneling through double-barrier structures on grapheneResonant tunneling through double-barrier structures on grapheneResonant tunneling through double-barrier structures on graphene

Quantum resonant tunneling behaviors of double-barrier structures on graphene are investigated under the tight- binding approximation. The Klein tunneling and resonant tunneling are demonstrated for the quasiparticles with energy close to the Dirac points. The Klein tunneling vanishes by increasing the height of the potential barriers to more than 300 meV. The Dirac transport properties continuously change to the Schr6dinger ones. It is found that the peaks of resonant tunneling approximate to the eigen-levels of graphene nanoribbons under appropriate boundary conditions. A comparison between the zigzag- and armchair-edge barriers is given.     

Effect of P impurity on NiAlΣ5 grain boundary from first-principles study

First-principles calculations based on the density functional theory(DFT) and ultra-soft pseudopotential are employed to study the atomic configuration and charge density of impurity P in Ni Al Σ5 grain boundary(GB). The negative segregation energy of a P atom proves that a P atom can easily segregate in the Ni Al GB. The atomic configuration and formation energy of the P atom in the Ni Al GB demonstrate that the P atom tends to occupy an interstitial site or substitute a Al atom depending on the Ni/Al atoms ratio. The P atom is preferable to staying in the Ni-rich environment in the Ni Al GB forming P–Ni bonds. Both of the charge density and the deformation charge imply that a P atom is more likely to bond with Ni atoms rather than with Al atoms. The density of states further exhibits the interactions between P atom and Ni atom, and the orbital electrons of P, Ni and Al atoms all contribute to P–Ni bonds in the Ni Al GB. It is worth noting that the P–Ni covalent bonds might embrittle the Ni Al GB and weakens the plasticity of the Ni Al intermetallics.     

Investigation on quenching at a high-angle Cu grain boundary on an atomic scale

We have performed molecular dynamics simulations of structural changes due to quenching the melting interface at a Cu $\Sigma $5(310)/[001] symmetrical tilt grain boundary. The simulation results suggest that the grain boundary structures due to quenching are different from those due to heating up to the same temperature. The calculated atom density profiles show that the grain boundary structures can be significantly changed as they are quenched to quite low temperatures.