Intrinsic point defects and light interstitials in metals

Clusters consisting of a radioactive probe atom and various point defects in metallic hosts were studied by means of NMR-ON and PAC. NMR resonance signals were observed for¹³¹IV₂ clusters in Fe and^114mInV₄ clusters in Ni. Decoration of¹¹¹InV₂ clusters by H atoms in W and Mo and by He atoms in W was monitored by PAC. The measurements yield the first reliable data on vacancy-hydrogen binding energies in these metals. The He-decoration results are in excellent agreement with the interpretation of He-desorption data and clearly show the existence of trap mutation.     

Lifetime of the Cs 6P1/2 state in bcc and hcp solid 4He

We present the first experimental study of time-resolved fluorescence from laser-excited Cs(6P_1/2) atoms isolated in a solid ⁴He matrix. The results are compared to the predictions of the bubble model including the interaction of the atomic dipole with its radiation reflected at the bubble interface. Our results show that in liquid He as well as in the body-centered cubic (bcc) crystalline phase of He the lifetime of excited Cs atoms does not depend on He pressure, in agreement with our theory. When going from the bcc to the hexagonally close-packed (hcp) phase of ⁴He the lifetime is reduced by ≈10% and decreases further with increasing He pressure. We assign this effect to the formation of Cs^*He_n exciplexes, and determine the pressure dependence of the probability that the 6P_1/2 state decays via this nonradiative channel.     

Ultracold collisions in the system of three helium atoms

The Faddeev differential equations for a system of three particles with a hard-core interaction are described. Numerical results on the binding energies of the ⁴He₃ and ³He⁴He₂ trimers and on ultracold collisions of ^3,4He atoms with ⁴He₂ dimers obtained with the help of those differential equations are reviewed. The results obtained for the hard-core model using the Faddeev equations are compared with analogous results obtained by alternative methods.     

Ab initio study of formation, migration and binding properties of helium-vacancy clusters in aluminum

Ab initio calculations based on density functional theory have been performed to study the dissolution and migration of helium, and the stability of small helium-vacancy clusters He_nV_m (n, m=0-4) in aluminum. The results indicate that the octahedral configuration is more stable than the tetrahedral. Interstitial helium atoms are predicted to have attractive interactions and jump between two octahedral sites via an intermediate tetrahedral site with low migration energy. The binding energies of an interstitial He atom and an isolated vacancy to a He_nV_m cluster are also obtained from the calculated formation energies of the clusters. We find that the di- and tri-vacancy clusters are not stable, but He atoms can increase the stability of vacancy clusters.     

Semiempirical pseudopotential surfaces for chemical reactions: The (AB)+ X - dialkali halide systems

A generalization of the Roach-Child semiempirical pseudopotential calculation for K + NaCl to several analogous dialkali halide systems has been used to elucidate the chemical interactions governing the reaction dynamics. The Li + LiF ground-state potential surface, which exhibits a ～ 20 kcal/mole basin for isosceles Li₂F, is qualitatively similar to one obtained in a recent configurational interaction calculation. It is shown that regions of the Na₂Cl ground-state surface corresponding to Na₂ ⁺ interacting with Cl^- can be described in terms of an ion-pair Rittner potential model similar to that employed for the alkali halides. Chemical trends in the triangular complex well depths satisfactorily account for the experimentally observed transition between the collision complex mechanism (Rb + KCl) and the osculating complex model (Li + KBr) for the alkali-alkali halide exchange reactions at thermal energies. For collinear configurations with the alkalis on opposite ends, avoided intersections between the lowest two potential surfaces are characterized in terms of diabatic surfaces computed from truncated basis sets. Crossings of these surfaces account for the vibrational-electronic energy transfer between alkali atoms and vibrationally excited alkali halides. The ionic X ^- + A ₂ ⁺ potential surfaces are used to predict the product electronic excitation and partitioning of exoergicity in reactions of halogen atoms with alkali dimer molecules.     

Binding energies and scattering observables in the 4He3 atomic system

The ⁴He₃ system is investigated using a hard-core version of the Faddeev differential equations. Realistic ⁴He-⁴He interactions are employed, among them the LM2M2 potential by Aziz and Slaman and the recent TTY potential by Tang, Toennies and Yiu. We calculate the binding energies of the ⁴He trimer, but concentrate in particular on scattering observables. The scattering lengths and the atom-diatom phase shifts are calculated for center of mass energies up to 2.45 mK. It is found that the LM2M2 and TTY potentials, although of quite different structure, give practically the same bound-state and scattering results. Received 19 June 2000     

Variational Calculation of 4He Tetramer Ground and Excited States Using Realistic 4He–4He Potentials

We calculated binding energies and wave functions of the ⁴He tetramer ground and excited states employing various realistic ⁴He?⁴He potentials which includes the currently most accurate one with the adiabatic, relativistic, QED and residual retardation corrections. We used our Gaussian expansion method (GEM) for ab initio variational calculations of few-body systems. We found that precisely the same shape of the short-range correlation (r _ij < 4Å) in the dimer appear in the ground and excited states of trimer and tetramer. The four kinds of the binding energies of the trimer and tetramer ground and excited states, ${B_3^{(0)}, B_3^{(1)}, B_4^{(0)}}$ and ${B_4^{(1)}}$ , for the different potentials exhibit perfect linear correlations over the range of binding energies relevant for ⁴He atoms; namely, six types of the generalized atomic Tjon lines were observed.     

Hypernuclear binding energies in the α-particle model

The binding energies B_Λ for the hypernuclei with baryon number A = 4N + 1 up to_Λ²⁵Mg have been calculated by the variational method in the framework of Brink's α-particle model. The central ΛN potential is adjusted to the binding energy of_Λ⁵He. Due to their strong dependence on the nuclear density, the B_Λ energies are very sensitive to the choice of the effective nuclear interaction and have reasonable values for large A with the potential B1 of Brink and Boeker. The comparison with the B_Λ values obtained in the limiting shell model and the consideration of two different Λ-particle wave functions both indicate that the effect of nuclear clustering on B_Λ is significant only for_Λ⁹Be and_Λ¹³C. The nuclear distortion due to the Λ-particle binding is also evaluated in this calculation.     

Core polarisation effect on the 3p 1/2, 3p 3/2, 2f 5/2, 2f 7/2 and 1i 13/2 proton states of209Bi

The weak fragments of the 3p_1/2, 3p_3/2, 2f_5/2, 2f_7/2 and 1i_13/2 proton states of²⁰⁹Bi as seen in the²⁰⁸Pb (³He,d) reaction can be explained with the coupling of the renormalised proton states and the vibrational states of²⁰⁸Pb. The energies of the zerothorder proton shell-model states as well as the collective admixtures of the weak fragmented proton states of²⁰⁹Bi have been deduced from the core-particle coupling model.     

质子在α-LiIO3单晶中的沟道效应研究

利用MeV能量的准直质子束,在不同的质子能量下,测定了α-LiIO₃单晶<001>向的轴沟道参数角度半宽度ψ1/2和产额极小值χ_min。在向静电场作用卞,首次观察到入射质子与表面处的Ⅰ原子沟道-背散射产额随电场作用时间而增加,并定量计算了表面无序Ⅰ原子数随静电场作用时间的关系。另外,入射质子与 ⁷Li原子沟道-核反应[⁷Li(p,α)⁴He]产生的α粒子产额也随电场作用时间而增加。 关键词：     

Properties of nuclear matter andN=Z closed-shell nuclei

A simple three-parameter density dependent effective interaction is used to study the properties of nuclear matter, neutron matter and some bulk properties such as ground state energies and rms charge radii of three double-closed shell nuclei⁴He,¹⁶O and⁴⁰Ca. The three parameters of the effective interaction are determined by requiring to fit the binding energy and density of infinite nuclear matter at saturation density as well as ground state energy of¹⁶O in the first order perturbation theory. This interaction gives correct saturation in nuclear matter with a value of 283 MeV for compressibility. The symmetry coefficienta _T atk _F=1·36 fm^–1 is 28·58 MeV. The energy per particle in neutron matter is calculated in the range of nuclear matter densities and it compares well with those ofNemeth andSprung. Groundstate energies and rms charge radii of⁴He,¹⁶O and⁴⁰Ca are calculated using oscillator eigen functions as single particle wave functions. Results for ground state energies are in good agreement with empirical values and rms charge radii are slightly better than those obtained byMoszkowski with the MDI.The authors are thankful to the Computer Centre, Utkal University, Bhubaneswar for providing computational facilities for this work.     

Spectrum of the high spin neutron hole states of205Pb

The high resolution (³He,α) reaction on²⁰⁶Pb shows the distribution of the 2f _7/2, 1h _9/2 and 1i _{1 3/2} neutron states of²⁰⁵Pb within the 6 MeV excitation energy of²⁰⁵Pb. The spectrum of these three-hole states is obtained within the hole-core vibrational coupling scheme. The shell model energies of the neutron hole states arising from the core-polarization effect are compared with the Bansal-French energy weighted sum rule. The possible implication of the present neutron hole energies has been discussed in the light of the deduced shell model wave functions of the collective states of²⁰⁶Pb.     

Atomic impact experiments with free helium-3 and helium-4 clusters

Free helium clusters with of the order of 10³ to 10⁷ atoms have been predicted to reach final temperatures of about 0.4 K in the case of⁴He, and of 0.15 K in the case of³He. In the first case, the clusters have to be expected to be superfluid, in the latter case to be normalfluid. Impact experiments with cesium atoms, which are calculated to be strongly repelled from inside liquid⁴He, and slightly from liquid³He, indicate cesium embedding into or onto⁴He clusters. Xenon atoms, calculated to be strongly bound to both quantum liquids, show incomplete momentum transfer to⁴He as well as to³He clusters at higher impact speeds.     

Fission of209Bi induced by6He ions

Secondary beams of⁴He and⁶He were produced through the transfer reactions with the 18.5 MeV/u¹¹B and 35.5 MeV/u⁷Li primary beams. The fusion-fission cross sections have been measured for the^4,6He +²⁰⁹Bi reactions at energies E_cm>1.5*B_fus. In the present experiment it was found that the fission excitation function for the neutron rich nuclei⁶He is significantly higher than for the⁴He nuclei.     

He同位素与H2分子碰撞第二振动激发分波截面的理论研究

用公认精确度较高的密耦近似方法计算了不同能量下惰性气体原子³He（⁴He,⁵He）与H₂分子替代碰撞体系的00-20,00-22,00-24,00-26第二振动激发分波截面.通过分析³He（⁴He,⁵He）-H₂碰撞体系第二振动激发分波截面的差异,总结出³He（⁴He,^{5关键词： 振动激发 分波截面 密耦方法 同位素}     

Stopping power of low-energy deuterons in 3He gas

The stopping power of atomic and molecular deuterons in ³He gas was measured over the range E _d = 10 to 100 keV using the ³He pressure dependence of the ³He(d,p) ⁴He reaction yield. At energies above 30 keV, the observed stopping power values are in good agreement with a standard compilation. However, near 18 keV the experimental values drop by a factor 50 below the extrapolated values of the compilation. In a simple model, the behavior is due to the minimum 1s↦2s electron excitation of the He target atoms (= 19.8 eV, corresponding to E _d = 18.2 keV), i.e. it is a quantum effect, by which the atoms become nearly transparent for the ions.     

Fast atom diffraction during grazing scattering from a MgO(001) surface

Fast neutral atoms and molecules with energies from 0.4 up to 3 keV are scattered under a grazing angle of incidence from a clean and flat MgO(001) surface. For “axial surface channeling” conditions, we observe defined diffraction patterns in the angular intensity distributions for scattered ³He and ⁴He atoms as well as H₂ molecules. The diffraction patterns are analyzed in terms of semiclassical trajectory calculations making use of projectile surface interaction potentials derived from density functional theory and from pair potentials calculated from Hartree–Fock wave functions. From comparison of measured and calculated diffraction patterns we deduced the rumpling of the topmost surface layer of MgO(001), i.e. an inward shift of Mg²⁺ ions with respect to O^2? ions, of (0.03±0.03) Å.     

New template for metal decoration and hydrogen adsorption on graphene-like C3N4

From density functional theory calculations we identify a graphene-like C₃N₄ (g-C₃N₄) as an excellent template for stable and well dispersed decoration of alkali (Li) and 3d transition metal (TM) atoms. The porous sites of g-C₃N₄ accommodate excessive N lone-pair electrons and promote hybridization between the orbitals of N and the metal atoms. The most stable TM decorations (Ti and Sc) on g-C₃N₄ exhibit high capacities of hydrogen adsorption with binding energies suitable for mobile applications. These metal decorated g-C₃N₄ may also prove useful in catalytic and sensing applications for their unique nanoscale structural features unavailable in conventional nano-clusters.     

The peculiarities of the low-energy ion scattering by polycrystal targets

In the present work, experimental and computer simulation studies of low-energy (E₀ = 80-500 eV) Cs⁺ ions scattering on Ta, W, Re target surfaces and K⁺ ions scattering on Ti, V, Cr target surfaces have been performed for more accurate definition of mechanism of scattering, with a purpose of evaluation of an opportunity of use of slow ions scattering as a tool of surface layers analysis. The choice of the targets was based on the fact that the ratios of atomic masses of target atoms and ions μ = m₂/m₁ were almost the same for all cases considered and greater than 1 (direct mass ratio) however, the difference of binding energies of target atoms in the cases of Cs⁺ and K⁺ scattering was almost twice as much. It has been noticed that the dependencies of the relative energy retained by scattering ions at the maximum of energy distribution versus the initial energy E_m/E₀ (E₀) have a similar shape in all cases. The relative energy retained by scattering ions increases while the initial energy of incidence ions decreases. The curves are placed above each other relative to the binding energies of target atoms, to show what this says about the influence of binding energy on a process of scattering of low-energy ions. The correlation between value of energy change maintained by an ion for different values of E₀ in the case of scattering by targets with different masses of atoms and its binding energies is experimentally established. The contrary behavior of the E_m/E₀ (E₀) dependencies concerning the target atom binding energy quantity E_b for cases with direct (μ > 1) and inverse (μ < 1) mass ratio of colliding particles is established. The comparison of experimental energy distributions with calculated histograms shows that the binary collision approximation cannot elucidate the abnormally great shift in the maxima of relative energy distributions towards greater energy retained by scattering ions.     

A theoretical study of alkaline-earth cations in crystalline sodium chloride,potassium chloride and potassium bromide

Theoretical methods, based on Mott-Littleton techniques are used to investigate the defect structures of alkali-halide crystals doped with divalent ions. The systems studied are those having Mg²⁺, Ca²⁺, Sr²⁺ and Ba²⁺ as impurity ions in NaCl, KCl and KBr crystals. Our calculations find comparable stability of the (110) nearest-neighbour and (200) next-nearest-neighbour complexes whereas the (211) complex is found to be less stable. Significant trends in the variation of binding energy with dopant ion radius are predicted. We also consider the activation energies for the w₁, w₂, w₃ and w₄ type jumps which occur in the vicinity of the impurity ion. The results are, where possible, compared with experimentally determined defect energies and their implications in diffusion processes of M²⁺ impurities in the alkali halides are discussed.