锆掺杂二氧化铀中氧缺陷扩散机制的密度泛函计算研究

应用基于量子力学的密度泛函计算和过渡态搜寻的CI-NEB方法,研究了锆掺杂前后二氧化铀晶格中氧空位和氧间隙本征缺陷的扩散机理,计算了扩散路径和扩散能垒。计算结果表明,锆掺杂使得氧空位缺陷<100>方向的扩散能垒降低了0.40 eV,氧间隙交换机制的扩散能垒降低了0.07 eV。锆掺杂后,氧空位远低于氧间隙缺陷的扩散能垒。最后分析了扩散过程中氧原子和金属原子之间的键长,说明锆掺杂导致点缺陷扩散能垒降低与晶格畸变密切相关。Oxygen vacancy and interstitial diffusion mechanisms in uranium dioxide doped with zirconium are investigated by the density functional theory calculations. The migration pathways and barriers are identified using the climbing-image nudge elastic band (CI-NEB) method. It is found that the vacancy migration barrier along the <100> direction decreases by about 0.40 eV, while the indirect interstitial migration barrier decreases by about 0.07 eV in the zirconium doped uranium dioxide. The oxygen vacancy migration barrier is far lower than the oxygen interstitial migration barrier in the uranium dioxide doped with zirconium. Based on the analysis of bond length of local structures during the migration of oxygen atoms, it is concluded that the lattice distortion may be responsible for the reduction of oxygen migration barrier.     

Energy landscape of 3D spin Hamiltonians with topological order

We explore the feasibility of a quantum self-correcting memory based on 3D spin Hamiltonians with topological quantum order in which thermal diffusion of topological defects is suppressed by macroscopic energy barriers. To this end we characterize the energy landscape of stabilizer code Hamiltonians with local bounded-strength interactions which have a topologically ordered ground state but do not have stringlike logical operators. We prove that any sequence of local errors mapping a ground state of such a Hamiltonian to an orthogonal ground state must cross an energy barrier growing at least as a logarithm of the lattice size. Our bound on the energy barrier is tight up to a constant factor for one particular 3D spin Hamiltonian.     

Interfilamentary coupling properties of Bi2223/Ag tapes with oxide barriers subjected to AC perpendicular magnetic field

In this paper, we fabricated Bi2223 tapes with interfilamentary oxide barriers and evaluated interfilamentary coupling properties under an AC perpendicular magnetic field at 77 K. To avoid the side effect on Bi2223 phase formation during sintering process, SrZrO₃ was selected for barrier materials. Moreover, 20 wt.% Bi2212 was mixed with SrZrO₃ to improve its ductility for cold working. Monocore Ag-sheathed rods were coated by the oxide barriers with slurry before stacking with a honeycomb structure. By twisting the filament with twist pitch length below 10 mm and introducing interfilamentary barriers, the coupling frequency (f_c) under an AC perpendicular field, which is inversely proportional to the decay time constant (τ_c) of coupling current, exceeded 100 Hz. At perpendicular field amplitude above full-penetration field, the magnetization losses of the twisted barrier tape were reduced by 30–40% around power-grid frequency, compared with analytical values for fully-coupled filaments. However, the loss values were still considerably higher than the prediction of the hysteresis loss (Q_h) for the completely decoupled filaments. From the frequency dependence of losses, it was suggested that the loss reduction of twisted barrier tape around power-grid frequency were limited by not only the contribution of coupling current loss (Q_c) but also the insufficient Q_h reduction due to the presence of physical connection among the filaments positioned near the center of a tape section.     

Bounded step superdiffusion in an oriented hexagonal phase

Fluorescence recovery after pattern photobleaching is used to measure the self-diffusion of surfactant molecules, along cylinders and perpendicular to their main axis in an oriented hexagonal lyotropic phase. Unexpectedly, while the motion along cylinders is diffusive, a superdiffusive behavior is observed in the direction perpendicular to the cylinder axis. Moreover, varying the lattice parameter, we found that the perpendicular diffusion time is governed only by the number of cylinders to cross, providing experimental evidence for superdiffusion with a bounded step length.     

Diffusion of N adatoms on the Fe(100) surface

The diffusion of individual N adatoms on Fe(100) has been studied using scanning tunneling microscopy and ab initio density functional theory (DFT) calculations. The measured diffusion barrier for isolated N adatoms is E(d) = (0.92+/-0.04) eV, with a prefactor of nu(0) = 4.3x10(12) s(-1), which is in quantitative agreement with the DFT calculations. The diffusion is strongly coupled to lattice distortions, and, as a consequence, the presence of other N adatoms introduces an anisotropy in the diffusion. Based on experimentally determined values of the diffusion barriers and adsorbate-adsorbate interactions, the potential energy surface experienced by a N adatom is determined.     

Formation of carbon composite structures on the Ge(110) surfaces

We present our first-principles calculation of the adsorption and diffusion of a carbon adatom on the H-terminated and clean Ge(110) surfaces, which are essential processes in the nucleation and growth of a monolayer graphene on Ge(110) by chemical vapor deposition. On the H-terminated surface, the C adatom spontaneously substitutes H atom(s) to form a monohydride structure (CH) or a dihydride structure (CH₂) and makes direct bonds with the substrate Ge atoms. The resulting diffusion barriers of the C adatom are 2.67 and 6.45 eV parallel to and perpendicular to the zigzag Ge chains of the surface, respectively. On the clean surface, the C adatom embeds into the zigzag Ge chain with nearly no barrier, kicking out a Ge atom out of the chain at the same time. The kicked-out Ge atom, instead of the C adatom, becomes a diffusion species with the barrier less than 0.63 eV. The formation of the C composite structures makes the C adatom difficult to diffuse both on the H-terminated and clean Ge(110) surfaces, which suggests that the nucleation and growth of the graphene islands from C seeds is much suppressed. We propose a growth mechanism of graphene monolayer going round the diffusion of the C adatoms on the Ge(110) surfaces.     

金红石TiO_2中本征缺陷扩散性质的第一性原理计算

基于密度泛函理论的爬坡弹性带方法,对金红石相二氧化钛晶体中钛间隙、钛空位、氧间隙、氧空位4种本征缺陷的扩散特征进行了研究.对比4种本征缺陷在晶格内部沿不同扩散路径的过渡态势垒后发现,缺陷扩散过程呈现出明显的各向异性.其中,钛间隙和氧间隙沿[001]方向具有最小的扩散势垒路径,激活能分别为0.505 eV和0.859 eV;氧空位和钛空位的势垒最小的扩散路径分别沿[110]方向和[111]方向,激活能分别为0.735 eV和2.375 eV.     

Vacancy trapping mechanism for multiple hydrogen and helium in beryllium: a first-principles study

The microscopic mechanism for H and He trapping by vacancy defects and bubble formation in a Be host lattice is investigated using first-principles calculations. A single He atom prefers to occupy a vacancy centre while H does not. He can segregate towards the vacancy from the interstitial site much more easily than H. Both H and He exhibit lower diffusion barriers from a remote interstitial to a vacancy with regard to their diffusion barriers inside a perfect Be solid. Up to five H or 12 He atoms can be accommodated into the monovacancy space, and the Be-He interaction is much weaker than Be-H. The physical origin for aggregation of multiple H or He atoms in a vacancy is further discussed. The strong tendency of H and He trapping at vacancies provides an explanation for why H and He bubbles were experimentally observed at vacancy defects in materials. We therefore argue that vacancies provide a primary nucleation site for bubbles of H and He gases inside Be materials.     

Characteristics of Li diffusion on silicene and zigzag nanoribbon

We perform a density functional study on the adsorption and diffusion of Li atoms on silicene sheet and zigzag nanoribbons. Our results show that the diffusion energy barrier of Li adatoms on silicene sheet is 0.25 eV, which is much lower than on graphene and Si bulk. The diffusion barriers along the axis of zigzag silicene nanoribbon range from 0.1 to0.25 eV due to an edge effect, while the diffusion energy barrier is about 0.5 eV for a Li adatom to enter into a silicene nanoribbon. Our calculations indicate that using silicene nanoribbons as anodes is favorable for a Li-ion battery.     

Magnetotransport in a graphene monolayer with two tunable magnetic barriers

The magnetotransport property for a monolayer graphene with two turnable magnetic barriers has been investigated by the transfer-matrix method. We show that the parameters of barrier height, width, and interval between two barriers affect the electron wave decaying length, which determine the conductance with parallel or antiparallel magnetization configuration, and consequently the tunneling magnetoresistance (TMR) for the system. Interestingly, a graphene attached by two barriers with different heights can produce a resonant TMR peak at low energy region one order of magnitude larger than that for the system with two same height barriers because that the asymmetry of magnetic barriers block the electron transmission in the case of antiparallel magnetization configuration. The results obtained here may be useful in understanding of electron tunneling in graphene and in designing of graphene-based nanodevices.     

Quantum reflection of a Bose-Einstein condensate with a dark soliton from a step potential

We study dynamical behaviors of a Bose-Einstein condensate (BEC) containing a dark soliton reflected from potential wells and potential barriers, respectively. The orientation angle of the dark soliton and the width of the potential change play key roles on the reflection probability R_s. Variation of the reflection probability with respect to the orientation angle θ of the dark soliton can be well described by a cosine function R_s~cos[λ(θ-π/2)], where λ is a parameter determined by the width of the potential change. There are two characteristic lengths which determine the reflection properties. The dependence of the reflection probability on the width of the potential change shows distinct characters for potential wells and potential barriers. The length of the dark soliton determines the sensitive width of potential wells, whereas for potential barriers, the decay length of the matter wave in the region of the barrier qualifies the sensitive width of the barrier. The time evolution of the density profiles of the system during the reflection process is studied to disclose the different behaviors of matter waves in the region of the potential variation.     

Energy barriers of single-adatoms diffusion on unreconstructed and reconstructed (110) surfaces

The present paper is aimed mainly to investigate theoretically the diffusion of Ag, Cu, Au and Pt adatoms on the (1 × 1) unreconstructed geometry for Ag, Cu and Pt (110), and reconstructed geometries ((1 × 2), (1 × 3) and (1 × 4)) for Pt and Au (110) surfaces. We consider the single adatom diffusion when additional atoms are deposited in adjacent row. For this study, we have used the molecular statics simulations combined with the embedded atom method. For several systems, we have calculated the activation barriers for hopping mechanism. For the diffusion on the unreconstructed surfaces, the trends for the activation barriers are the same for all considered systems except for Cu/Ag (110) system, where the activation barrier do not change. Further, our results indicate that additional atoms lead to a small decreasing of activation barriers for diffusion on reconstructed surfaces for some systems, while for other systems; the activation barrier remains practically unchanged.     

Absorption and diffusion of oxygen in the Ti<Subscript>3</Subscript>Al alloy

The absorption and diffusion of oxygen in the Ti₃Al alloy are studied by the projector augmented wave within the density functional theory. The highest absorption energies are shown to correspond to the sites in the octahedra formed by six titanium atoms, and the presence of aluminum in the nearest neighbors leads to a substantial decrease in the binding energy of oxygen in the alloy by approximately 1.5 eV. The energy barriers of oxygen diffusion between various interstices in the crystal lattice of the alloy are estimated, and the preferred migration paths in the (0001) plane and the [0001] direction are determined. It is found that the migration barrier from the most preferred octahedral O1 site to distorted tetrahedral Ti-site (2.42 eV) is a key barrier and limits the oxygen diffusion in the alloy. The calculated temperature diffusion coefficient of oxygen in the Ti₃Al alloy and the activation energies determined in two directions agree with the experimental data.     

Nature of electron states and magneto-transport in a graphene geometry with a fractal distribution of holes

We investigate theoretically the spin-dependent electron transport in a Rashba quantum wire with rough edges. The charge and spin conductances are calculated as function of the electron energy and wire length by adopting the spin-resolved lattice Green function method. For a single disordered Rashba wire, it is found that the charge conductance quantization is destroyed by the edge disorder. However, a nonzero spin conductance can be generated and its amplitude can be manipulated by varying the wire length, which is attributed to the broken structure symmetries and the spin-dependent quantum interference induced by the rough boundaries. For a large ensemble of disordered Rashba wires, the average charge conductance decreases monotonically, however, the average spin conductance increases to a maximum value and then decreases, with increasing wire length. Further study shows that the influence of the rough edges on the charge and spin conductances can be eliminated by applying a perpendicular magnetic field to the wire. In addition, a very large magnitude of the spin conductance can be achieved when the electron energy lies between the two thresholds of each pair of subbands. These findings may not only benefit to further apprehend the transport properties of the Rashba low-dimensional systems but also provide some theoretical instructions to the application of spintronics devices.     

垒掺In提高InGaN/GaN多量子阱发光特性

利用金属有机物化学气相淀积技术在蓝宝石衬底上生长InGaN/GaN多量子阱结构.对多量子阱垒层掺In和非掺In进行了比较研究，结果表明，垒掺In 的样品界面质量变差，但明显增加了光致发光谱的峰值强度和积分强度，带边峰与黄光峰强度之比增大，降低了表面粗糙度.利用这两种结构制备了相应的发光二极管(LED)样品.通过电荧光测量可知，垒掺In的LED比非掺In的LED有较高的发光强度和相对均匀的波长，这主要是由于垒掺In后降低了阱与垒之间晶格失配的应力，从而降低了极化电场，提高了辐射复合效率. 关键词： InGaN/GaN多量子阱 X射线双晶衍射 原子力显微镜 光致发光     

Site stability and pipe diffusion of hydrogen under localised shear in aluminium

This paper studies the effect of a plastic shear on the tetrahedral vs. octahedral site stability for hydrogen, in aluminium. Based on Density Functional Theory calculations, it is shown that the tetrahedral site remains the most stable site. It transforms into the octahedral site of the local hexagonal compact structure of the intrinsic stacking fault. The imperfect stacking is slightly attractive with respect to a regular lattice site. It is also shown that the shearing process involves a significant decrease of the energetic barrier for hydrogen jumps, at half the value of the Shockley partial Burgers vector, but not in the intrinsic stacking fault. These jumps involve a displacement component perpendicular to the shearing direction which favours an enhancement of hydrogen diffusion along edge dislocation cores (pipe diffusion). The magnitude of the boost in the jump rate in the direction of the dislocation line, according to Transition State Theory and taking into account the zero point energy correction, is of the order of a factor 50, at room temperature. First Passage Time Analysis is used to evaluate the effect on diffusion which is significant, by only at the nanoscale. Indeed, the common dislocation densities are too small for these effects (trapping, or pipe diffusion) to have a signature at the macroscopic level. The observed drop of the effective diffusion coefficient could therefore be attributed to the production of debris during plastic straining, as proposed in the literature.     

Mechanism of interstitial oxygen diffusion in hafnia

We have performed density functional calculations of oxygen incorporation and diffusion in monoclinic hafnia (HfO2) for a range of oxygen charge states. The calculations demonstrate that oxygen favors atomic incorporation and that O2- is the most stable species. We find that oxygen interstitials diffuse via exchange with lattice oxygen sites in hafnia, and that O- species have the smallest diffusion barrier.     

Atoms in a radio-frequency-dressed optical lattice

We load cold atoms into an optical lattice dramatically reshaped by radio-frequency coupling of state-dependent lattice potentials. This radio-frequency dressing changes the unit cell of the lattice at a subwavelength scale, such that its curvature and topology departs strongly from that of a simple sinusoidal lattice potential. Radio-frequency dressing has previously been performed at length scales from mm to tens of mum, but not at the single-optical-wavelength scale. At this length scale significant coupling between adiabatic potentials leads to nonadiabatic transitions, which we measure as a function of lattice depth and dressing amplitude. We also investigate the dressing by measuring changes in the momentum distribution of the dressed states.     

Quantum field-theory description of tunneling in the integer quantum Hall effect

We study the tunneling between two quantum Hall systems, along a quasi one-dimensional interface. A detailed analysis relates microscopic parameters, characterizing the potential barrier, with the effective field-theory model for the tunneling. It is shown that the phenomenon of fermion number fractionalization is expected to occur, either localized in conveniently modulated barriers or in the form of free excitations, once lattice effects are taken into account. This opens the experimental possibility of an observation of fractional charges with internal structure, close to the magnetic length scale. The coupling of the system to external gauge fields is performed, leading us to the exact quantization of the Hall conductivity at the interface. The field-theory approach is well supported by a numerical diagonalization of the microscopic hamiltonian.     

Cu dimer diffusion on strained Cu(0 0 1)

Cu dimer diffusion energy barrier on strained Cu(0 0 1) surfaces has been studied with nudged elastic band method (NEB) and embedded atom method (EAM). Dimer exchange and hopping mechanisms are chosen as the initial diffusion paths in the NEB method. It is shown here that the dimer exchange is dominant on tensile surfaces and the dimer hopping is dominant on compressive surfaces. For most strain conditions Cu dimer diffusion energy barrier is lower than Cu monomer diffusion barrier. The concerted movement of the remaining adatom toward the hopping adatom lowers the dimer hopping barrier. The adsorption induced relaxation makes the dimer exchange barriers lower than the monomer exchange barriers on tensile surfaces. Transition state theory is used to calculate the diffusion frequencies as a function of temperature. No surface crowdion is observed on the shear strained surfaces for the dimer diffusion.