Effects of Parametrization of A Woods—Saxon Potential on Single Particle Orbits in 66Ca

A Woods—Saxon potential is introduced to serve as initial conditions for an iterative solution of the exotic nuclei in relativistic mean field approach. Effects of parametrization of the Woods—Saxon potential on single particle orbits around the Fermi surface are investigated in ⁶⁶Ca. A semi-parabolic curve of orbital radius appears when the width of the central potential changes. The pseduospin splitting is more sensitive to the potential width than to the depth and the diffuseness. The spin-orbit splitting is more sensitive to the potential depth than to the width and the diffuseness.     

The possible role of intermediate NH species in oscillations of the NO+H2 reaction on noble metal surfaces

A comparative study of the thermodynamic properties of adsorbed NH_n species (n = 0, 1, 2, 3) on transition metal surfaces is performed by using the semi-empirical method of interacting bonds. The principal difference between single crystal surfaces exhibiting oscillatory behavior in the NO+H₂ reaction, and those surfaces which do not show such a behavior is that the combination reaction of NH species can easily proceed in the former case, whereas it is substantially endothermic on the latter surfaces.A trigger-like route for the oscillatory behavior is considered where the combination reaction of NH species operates as a temporary reaction pathway. This pathway practically does not contribute to the N₂ formation until the nitrogen coverage reaches some critical value, which ensures a sufficiently close distance between adjacent NH particles. The trigger pathway starts upon reaching that stage initiating the surface wave propagation, and stops immediately when the wave propagation is completed. The surface becomes then nearly clean and ready for the next oscillatory cycle. In this way, the feedback mechanism and the critical point of the regular wave initiation can be understood without any further assumptions. An alternative key reaction is also considered.     

Magnetic anisotropy and X-ray magnetic circular dichroism of MnNi surface alloy: Ab initio studies

The magnetic properties of MnNi surface alloy grown on fcc Co(0 0 1) surface have been explored through the full potential linearized augmented plane wave (FLAPW) method. It has been found that one monolayer (ML) of Mn_0.5Ni_0.5 alloy on Co(0 0 1) surface has a ferromagnetic (FM) ground state. We suggest that the direct exchange coupling between Mn and Ni plays an essential role for the ferromagnetism. The vertical position of Mn is higher by 0.26 Å than that of Ni, i.e., the surface has a buckling geometry. In contrast to pure fcc Co(0 0 1) film which has in-plane magnetization, we have obtained that the magnetocrystalline anisotropy of MnNi/Co(0 0 1) due to spin-orbit interaction is perpendicular to the film surface and the magnetic anisotropy energy is 146 μeV/cell. In addition, the theoretically calculated X-ray magnetic circular dichroism (XMCD) is presented.     

A fully-relativistic full-potential-linearized-augmented-plane-wave study of the (1 1 1) surface of δ-Pu

Full-potential linearized-augmented-plane-wave calculations indicate that the antiferromagnetic state including spin-orbit coupling effect is the ground state of bulk δ-Pu with a lattice constant of 8.66 a.u. and a bulk modulus of 32.8 GPa. It is found that spin-polarization and spin-orbit coupling effects play competing roles in the localization to delocalization behavior of 5f electrons. The optimized lattice constants of δ-Pu bulk are used to calculate the electronic structure properties of δ-Pu(1 1 1) films up to seven layers at six theoretical levels, namely non-spin-polarized-no-spin-orbit-coupling (NSP-NSO), non-spin-polarized-spin-orbit-coupling (NSP-SO), spin-polarized-no-spin-orbit-coupling (SP-NSO), spin-polarized-spin-orbit-coupling (SP-SO), antiferromagnetic-no-spin-orbit-coupling (AFM-NSO), and antiferromagnetic-spin-orbit-coupling (AFM-SO). For the δ-Pu(1 1 1) films also, AFM-SO is found to be the ground state. For the films, surface energy rapidly converges and the semi-infinite surface energy is predicted to be 1.16 J/m². On the other hand, the magnetic moments show an oscillating behavior, gradually approaching the bulk value of zero with increase in the number of layers. It is also predicted that the work function of δ-Pu(1 1 1) films at the AFM-SO ground state is approximately 3.41 eV, and the work function shows some oscillations when the number of layers is less than five, while it becomes relatively stable when the number of layers is greater than five. This suggests that a 3-layer film might be sufficient for computations of, for example, adsorption energies while a 5-layer film may be necessary for precise computations of, for example, adsorbate-induced work function shifts. The calculated results are compared with other experimental and theoretical results in the literature and the agreements between them are excellent, given the complexity of the physical systems and different computational formalisms.     

Elastic scattering of polarised helions from 40,44,48Ca

A phenomenological analysis of the polarised helion elastic scattering data from the ^44,48Ca targets, as well as a re-analysis of the ${}^3\text{He}\text{+}{}^{40}\text{Ca}$ data, has been carried out. It is demonstrated that the spin-orbit potential required to reproduce the polarisation distribution is not unique. Although spin-orbit potentials with the anomalously small diffuseness parameters (a_s ～ 0.2 fm) are found, there are others with larger values (up to 1.05 fm) which can also account for the data in this target mass range. The average strength of the “anomalous” spin-orbit potentials for the three targets is found to be consistent with the values deduced for the proton and deuteron scattering, provided the potential family with the real volume integral per particle pair in the region of 330 MeV · fm³ is considered physically meaningful.     

The effect of nuclear and Coulomb interactions on the nuclear shapes of two colliding208Pb nuclei

Using a complex energy density functional derived from the Reid soft-core potential, the changes in nuclear shapes of two colliding²⁰⁸Pb are investigated. At each separation distanceR, the total binding energy of the Pb + Pb system is minimized w.r.t. the quadrupole deformation and diffuseness parameters of nuclear densities. It is found that the nuclear shapes are strongly affected by the nuclear and Coulomb interactions. A sudden transition occurs from oblate to prolate shapes around R16.8fm and a smooth one from prolate to oblate shapes aroundR?11.76 fm.     

Structure of 0+ states of 28Si and particle-hole conjugation

Full sd-shell calculations for the 0⁺ states of ²⁸Si have been performed in the SU(3) basis so that the intrinsic deformation of the shell model states can be deduced by inspection. The shell model Hamiltonian is decomposed in a symmetric part H_S and an antisymmetric part H_A with respect to particle-hole conjugation. It is shown that the splitting of prolate and oblate states is due to the spin-orbit part of H_A. The different prediction for ²⁸Si obtained with Kuo and with Preedom-Wildenthal matrix elements can be attributed to the difference in a single parameter: the strength of the spin-orbit part of H_A.     

Adsorption and dissociation of molecular oxygen on α-Pu (0 2 0) surface: A density functional study

Molecular and dissociative oxygen adsorptions on the α-Pu (0 2 0) surface have been systematically studied using the full-potential linearized augmented-plane-wave plus local orbitals (FP-LAPW+lo) basis method and the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. Chemisorption energies have been optimized for the distance of the admolecule from the Pu surface and the bond length of O-O atoms for four adsorption sites and three approaches of O₂ admolecule to the (0 2 0) surface. Chemisorption energies have been calculated at the scalar relativistic level with no spin-orbit coupling (NSOC) and at the fully relativistic level with spin-orbit coupling (SOC). Dissociative adsorptions are found at the two horizontal approaches (O₂ is parallel to the surface and perpendicular/parallel to a lattice vector). Hor2 (O₂ is parallel to the surface and perpendicular to a lattice vector) approach at the one-fold top site is the most stable adsorption site, with chemisorption energies of 8.048 and 8.415 eV for the NSOC and SOC cases, respectively, and an OO separation of 3.70 Å. Molecular adsorption occurs at the Vert (O₂ is vertical to the surface) approach of each adsorption site. The calculated work functions and net spin magnetic moments, respectively, increase and decrease in all cases upon chemisorption compared to the clean surface. The partial charges inside the muffin-tins, the difference charge density distributions, and the local density of states have been used to investigate the Pu-admolecule electronic structures and bonding mechanisms.     

Effects of reactive gas on shear and fracture behaviors of plasma-treated polyethylene/steel joints

For this study, we investigated the effects of reactive gases (oxygen, nitrogen, and argon) on the shear behavior and fracture toughness of HDPE/steel joints by treating high-density polyethylene (HDPE) with plasma using a microwave method. We also investigated the effect of plasma treatment on the physical and chemical changes on the surface of HDPE. HDPE/steel joints were fabricated using a secondary bonding process. The results showed that the shear strength and fracture toughness of HDPE/steel joints treated with different reactive gases were ordered as follows, oxygen > nitrogen > argon. Specifically, the shear strength and fracture toughness of oxygen plasma-treated HDPE/steel joints were approximately 7600% and 2400% greater, respectively, than that of untreated HDPE/steel joints. The improvements in shear strength and fracture toughness are attributed to increase in surface roughness and the creation of carbonyl functional groups on the HDPE surface via plasma treatment.     

Perpendicular magnetic anisotropy of V/Co(0 0 1)

Based on the full-potential linearized augmented plane wave (FLAPW) calculations, various magnetic properties of ultra thin face centered cubic (fcc) Co(0 0 1) film and V adsorbed systems on Co(0 0 1) surface are explored. It was found that the V film grown on fcc Co(0 0 1) surface has large induced magnetic moment and the direction of magnetization is antiparallel to that of Co atom in the submonolayer coverage. Very interestingly, we found that the surface alloy and 0.5 ML adsorbed V/Co(0 0 1) systems have perpendicular magnetocrystalline anisotropy and the magnitude of anisotropy energy in 0.5 ML V on fcc Co(0 0 1) surface is greatly larger than that of surface alloy, while we observed in-plane magnetization in pure fcc Co(0 0 1) film. It was found that the spin-orbit interaction through spin-flip process cannot be ignored, therefore the simple relation with orbital anisotropy is not applicable in the interpretation of magnetocrystalline anisotropy.     

Calculation of multidimensional potential energy surfaces for even-even transuranium nuclei: systematic investigation of the triaxiality effect on the fission barrier

Static fission barriers for 95 even-even transuranium nuclei with charge number Z = 94-118 have been systematically investigated by means of pairing self-consistent Woods-Saxon-Strutinsky calculations using the potential energy surface approach in multidimensional(β_2, γ, β_4) deformation space. Taking the heavier (252)~Cf nucleus(with the available fission barrier from experiment) as an example, the formation of the fission barrier and the influence of macroscopic, shell and pairing correction energies on it are analyzed. The results of the present calculated β_2 values and barrier heights are compared with previous calculations and available experiments. The role of triaxiality in the region of the first saddle is discussed. It is found that the second fission barrier is also considerably affected by the triaxial deformation degree of freedom in some nuclei(e.g., the Z =112-118 isotopes). Based on the potential energy curves, general trends of the evolution of the fission barrier heights and widths as a function of the nucleon numbers are investigated. In addition, the effects of Woods-Saxon potential parameter modifications(e.g.,the strength of the spin-orbit coupling and the nuclear surface diffuseness) on the fission barrier are briefly discussed.     

AlN, GaN and InN (0 0 1) surface electronic band structure

We have studied the electronic band structure of the ideal (0 0 1) surface of AlN, GaN and InN in the zinc-blende phase. We have employed an empirical sp³s^∗d⁵ Hamiltonian with nearest-neighbor interactions including spin-orbit coupling and the surface Green function matching method. We have obtained the different surface states together with their corresponding orbital character and localization in the different layers. A similar physical picture is obtained for the three materials.     

The dielectric constant of barium mono-chalcogenides and their improved band gap results

We have applied Engel-Vosko exchange energy within density functional theory, to calculate the electronic structure and the optical properties of BaX (X = Te, Se, and S) compounds via full potential linearized augmented plane wave method. We have found that this improves the band gap results comparing to our previous work in which we had made use of Perdew et al. exchange energy functional. We have also calculated the dielectric constant of these compounds, using both Perdew et al. and Engel-Vosko schemes. It is shown that Engel-Vosko exchange energy functional leads to a better result. We have also reported the effect of spin-orbit coupling on the results.     

New reconstruction-stoichiometry correlation for GaAs(0 0 1) surface treated by atomic hydrogen

The structure, stoichiometry and electronic properties of the GaAs(0 0 1)-(2 × 4)/c(2 × 8) surface treated by cycles of atomic hydrogen (AH) exposure and subsequent annealing in UHV were studied with the aim of preparing the Ga-rich surface at low temperatures. Low energy electron diffraction showed reproducible structural transformations in each cycle: AH adsorption at the (2 × 4)/c(2 × 8) surface led to the (1 × 4) structure at low AH exposure and to a (1 × 1) surface at higher AH exposure with subsequent restoration of the (2 × 4)/c(2 × 8) structure under annealing at 450 °C. The cycles of AH treatment preserved the atomic flatness of the GaAs(1 0 0) surface, keeping the mean roughness on to about 0.15 nm. The AH treatment cycles led to the oscillatory behavior of 3dAs/3dGa ratio with a gradual decrease to the value characteristic for the Ga-rich surface. Similar oscillatory variations were observed in the work function. The results are consistent with the loss of As from the surface as a result of the desorption of volatile compounds which are formed after reaction with H. The prepared Ga-rich GaAs(0 0 1) surface showed the stability of the (2 × 4)/c(2 × 8) structure up to the annealing temperature of 580 °C.     

The effect of nanostructured surface layer on the fatigue behaviors of a carbon steel

A nanostructured surface layer was formed on a carbon steel by means of surface mechanical attrition treatment (SMAT). The microstructure of the surface layer of the SMATed sample was characterized by using scanning electron microscopy (SEM) and transmission electron microscopy (TEM). Microhardness and residual stress distribution along the depth from the SMATed surface layer were measured at the same time. Fatigue behaviors of the carbon steel subjected to the SMAT process were investigated. A nanostructured layer with average grains size of ∼12.7 nm was formed, of which microhardness is more than twice as high as that in matrix and residual compressive stress can reach about −400 MPa with maximum depth of ∼600 μm. The fatigue strength of as-received sample is 267 MPa and that of SMATed sample is 302 MPa based on fatigue life 5 × 10⁶ cycles. The SMAT process has improved the fatigue strength by as much as 13.1% for the carbon steel. It is shown that the SMAT is an effective method to render the material with the features, such as a nanostructured and work-hardened surface layer as well as compressive residual stresses, which can pronouncedly improve the fatigue strength of the carbon steel.     

Deposition of superhydrophobic nanostructured Teflon-like coating using expanding plasma arc

A novel approach was used to grow nanostructured Teflon-like superhydrophobic coatings on stainless steel (SS). In this method Teflon tailings were pyrolyzed to generate fluorocarbon precursor molecules, and an expanding plasma arc (EPA) was used to polymerize these precursors to deposit Teflon-like coating. The coating shows super hydrophobic behavior with water contact angle (WCA) of 165°. The coating was observed to be uniform. It consists of nanostructured (∼80-200 nm) features, which were confirmed by scanning electron microscopy. The chemical bond state of the film was determined by XPS and FTIR, which indicate the dominance of -CF₂ groups in the deposited coating. The combination of nanofeature induced surface roughness and the low surface energy imparted by Teflon-like coating is responsible for the observed superhydrophobic nature.     

Shell structure in nuclei

A review of shell structure for spherical and a variety of deformed nuclei is presented. The microscopic-macroscopic method of Strutinsky is used to calculate potential energy surfaces with the pure harmonic oscillator and the modified harmonic oscillator. New sets of “magic numbers” for a variety of different prolate, oblate and axially asymmetric shapes are generated. Experimental evidence for the special stability caused by these shell effects is presented with special emphasis on the lightest and heaviest nuclei where the effects are most pronounced. The radial diffuseness parameter is treated as a Strutinsky variable and its significance in extrapolating into the superheavy region considered. The calculation of shell effects for high spin states is also reviewed.     

A pocket model for the surface tension of compressed nuclei

The surface structure of compressed semi-infinite isoscalar nuclear matter is studied starting from a simple energy density functional and adding constraints equivalent to some external pressure. For a wide class of compression modes we derive analytical expressions for the surface tension σ as a function of the (de)compressed bulk density n_c. The σ(n₀) = 0 theorem is verified for all modes. The model is tested with numerical calculations using realistic Skyrme-ETF energy density functionals including spin-orbit and effective mass contributions. They confirm the simple analytical model results almost quantitatively. The mode which leads to an antiscaled density (increasing surface diffuseness with increasing bulk density) leads to minimum values for σ around n₀. The implications of the static model for the compression modes in finite nuclei are discussed.     

Dynamic study of W atoms and clusters on W (1 1 1) surfaces

Using a field ion microscope, the diffusion behaviors and atomic processes of W atoms and clusters on W (1 1 1) surfaces were observed directly. The activation energy of W clusters diffusion on W (1 1 1) as a function of cluster size has an oscillatory and increasing behavior. But, the activation energy of a single W atom is especially high. The compact geometric structures are more stable and have higher activation energies of surface diffusion than structures with extra atoms at the periphery. Besides the terrace diffusion, other atomic processes such as the ascending, descending, detachment motion on W (1 1 1) surfaces were also observed. Unlike the general systems, their occurrence temperatures are quite near. These experimental results were used to discuss the formation mechanism of single atom W tips.     

Tunneling conductance in graphene-based normal metal-insulator-superconductor junctions

Based on the transfer-matrix method, we have investigated the coherent quantum transport in a graphene-based normal metal-insulator-superconductor (NG/IG/SG) junctions, in the limit of a thin barrier. It is found that the conductance spectra of such system, in contrast to a π periodic oscillatory behavior is shown for aligned Fermi surfaces of the normal and superconducting regions, exhibit a new π/2 periodic oscillatory behavior as a function of barrier strength (χ) for a large Fermi surface mismatch.