Modelling the diffusion of self-interstitial atom clusters in Fe–Cr alloys

The results of molecular dynamics simulations of the diffusion of self-interstitial atom clusters in Fe–Cr alloys of different Cr content are presented. It is shown that, with increasing Cr concentration, the cluster diffusivity first decreases and then increases, in accordance with the predictions of a model developed recently and based on molecular static calculations. The minimum diffusivity is found at about 10 at% Cr for small clusters and it shifts towards lower concentration with increasing cluster size. The migration energy of SIA clusters is found to lie in between the binding energy of a Cr atom with a crowdion and half of it. This indicates that the mechanism of cluster migration is via the movement of individual crowdions from one Cr atom to another. The values obtained statically are much higher and are argued to be more reliable due to better sampling of different configurations in a bigger simulation box.     

Anisotropic character of atoms in a two-dimensional Frenkel–Kontorova model

The dynamics of a certain density of interacting atoms arranged on a two-dimensional square lattice, which is made to slide over a two-dimensional periodic substrate potential with also the quare lattice symmetry, in the presence of dissipation, by an externally applied driving force, is studied. By rotating the misfit angle θ, the dynamical behaviour displays two different tribological regimes: one is smooth, the other becomes intermittent. We comment both on the nature of the atomic dynamics in the locked-to-sliding transition, and on the dynamical states displayed during the atom motion at different values of the driving force. In tribological applications, we also investigate how the main model parameters such as the stiffness strength and the magnitude of the adhesive force affect the static friction of the system. In particular, our simulation indicates that the superlubricity will appear.     

The Model of Decomposition of a Fe–Cu Alloy with Concentration-Depending Interatomic Interactions

Physics of the Solid State - The thermodynamics and kinetics of decomposition of a Fe–Cu alloy are investigated in the context of a simple ab initio parameterization model taking into account...     

Microscopic theory of dipole–dipole interaction in ensembles of impurity atoms in a Fabry–Perot cavity

We develop a consistent quantum theory of the collective effects that take place when electromagnetic radiation interacts with a dense ensemble of impurity centers embedded in a transparent dielectric and placed in a Fabry–Perot cavity. We have calculated the spontaneous decay dynamics of an excited impurity atom as a specific example of applying the developed general theory. We analyze the dependence of the decay rate on the density of impurity centers and the sample sizes as well as on the characteristic level shifts of impurity atoms caused by the internal fields of the dielectric. We show that a cavity can affect significantly the pattern of collective processes, in particular, the lifetimes of collective states.     

Determination of the sites of Fe atoms in Fe-substituted Mn12

In this paper neutron diffraction experiments were performed for Fe-substituted Mn12 in order to determine the sites of Fe atoms. The results of structure refinements for the sample with our accessed highest Fe content showed that all Fe atoms occupied Mn（3） sites in the Mn12 skeleton. The x-ray absorption fine structure experiments as well as multiple scattering simulations gave the same result. Thus we concluded that Fe atoms only occupied Mn（3） sites. This conclusion also means that Fe-substituted Mn12 series only includes the four single-molecule magnets of [Mn12-xFexO12（CH3COO）16（H2O）4]·2CH3COOH·4H2O （x = 1, 2, 3, and 4）, denoted by Mn11Fe1, Mn10Fe2, MngFe3, and Mn8Fe4, respectively.     

Lowest energy structures of self-interstitial atom clusters in α-iron from a combination of Langevin molecular dynamics and the basin-hopping technique

A combination of simulated annealing with Langevin molecular dynamics and the basin-hopping with occasional jumping (BHOJ) technique was used to systematically determine the most stable configurations of self-interstitial atom (SIA) clusters I _n (n = 1–38) in α-iron. In addition to the original BHOJ technique, we introduced an additional long jumping process in which a randomly selected less-bounded atom is moved to a neighbouring site of another SIA in the cluster to enhance the probability of locating the global minimum structure. With the obtained putative lowest energy structures, the binding energies as a function of cluster size were estimated. We also determined the sizes of particular stable clusters based on their geometrical symmetry. Furthermore, the values were extrapolated based on accurately determined formation energies, and are available for immediate use in kinetic Monte Carlo or rate theory models.     

Interactions between Surface Impurities and the Electron–Hole System of a Semiconductor Crystal

The effects of creation and annihilation of impurities on the surface of a highly doped semiconductor under changes in the surface concentration n of dopant atoms constituting impurities are predicted theoretically. The effects are determined by electrostatic interactions of charged surface impurity species with charge carriers and semiconductor ions. The effects are observed in a certain range of n, provided the surface impurities exhibit donor (acceptor) properties, and the semiconductor is doped with an acceptor (donor) impurity.     

Positron annihilation study of the vacancy clusters in ODS Fe–14Cr alloys

Abstract

Oxide dispersion strengthened Fe14Cr and Fe14CrWTi alloys produced by mechanical alloying and hot isostatic pressing were subjected to isochronal annealing up to 1400 °C, and the evolution and thermal stability of the vacancy-type defects were investigated by positron annihilation spectroscopy (PAS). The results were compared to those from a non-oxide dispersion strengthened Fe14Cr alloy produced by following the same powder metallurgy route. The long lifetime component of the PAS revealed the existence of tridimensional vacancy clusters, or nanovoids, in all these alloys. Two recovery stages are found in the oxide dispersion strengthened alloys irrespective of the starting conditions of the samples. The first one starting at T > 750 °C is attributed to thermal shrinkage of large vacancy clusters, or voids. A strong increase in the intensity of the long lifetime after annealing at temperatures in the 800–1050 °C range indicates the development of new vacancy clusters. These defects appear to be unstable above 1050 °C, but some of them remain at temperatures as high as 1400 °C, at least for 90 min.     

On the binding energies and configurations of vacancy and copper–vacancy clusters in bcc Fe–Cu:a computational study

The properties of trapping centres in – as grown – Tl₄GaIn₃S₈ layered single crystals were investigated in the temperature range of 10–300 K using thermoluminescence (TL) measurements. TL curve was analysed to characterize the defects responsible for the observed peaks. Thermal activation energies of the trapping centres were determined using various methods: curve fitting, initial rise and peak shape methods. The results indicated that the peak observed in the low-temperature region composed of many overlapped peaks corresponding to distributed trapping centres in the crystal structure. The apparent thermal energies of the distributed traps were observed to be shifted from ~12 to ~125 meV by increasing the illumination temperature from 10 to 36 K. The analysis revealed that the first-order kinetics (slow retrapping) obeys for deeper level located at 292 meV.     

Entanglement between two atoms in the system of SchrSdinger cat state interacting with two entangled atoms

By the negative eigenvalues of partial transposition of density matrix, this paper investigates the time evolution of entanglement of the two entangled atoms in the system of two atoms interacting with SchrSdinger cat state. The result shows that the two atoms are always in the entanglement state, and the degree of entanglement between the two atoms exhibits ordinary collapses and revivals at 0.2 degree of entanglement, when the light field is large enough. On the other hand, the reinforcement of three different light fields on the degree of entanglement between two atoms is not evident.[第一段]     

Collapse–revival of squeezing of two atoms in dissipative cavities

Based on the time-convolutionless master-equation approach, we investigate the squeezing dynamics of two atoms in dissipative cavities. We find that the atomic squeezing is related to initial atomic states, atom–cavity couplings, nonMarkovian effects and resonant frequencies of an atom and its cavity. The results show that a collapse–revival phenomenon will occur in the atomic squeezing and this process is accompanied by the buildup and decay of entanglement between two atoms. Enhancing the atom–cavity coupling can increase the frequency of the collapse–revival of the atomic squeezing.The stronger the non-Markovian effect is, the more obvious the collapse–revival phenomenon is. In particular, if the atom–cavity coupling or the non-Markovian effect is very strong, the atomic squeezing will tend to a stably periodic oscillation in a long time. The oscillatory frequency of the atomic squeezing is dependent on the resonant frequency of the atom and its cavity.     

Hyperfine Interactions in Amorphous Fe–Nb Alloys Prepared by Mechanical Alloying

Hyperfine Interactions - Single-phase amorphous Fe52Nb48 and Fe36Nb64 alloys were synthesized during mechanical alloying (MA) processes. X-ray diffraction and Mössbauer spectroscopy were used...     

A fully conservative Eulerian–Lagrangian method for a convection–diffusion problem in a solenoidal field

Tracer transport is governed by a convection–diffusion problem modeling mass conservation of both tracer and ambient fluids. Numerical methods should be fully conservative, enforcing both conservation principles on the discrete level. Locally conservative characteristics methods conserve the mass of tracer, but may not conserve the mass of the ambient fluid. In a recent paper by the authors [T. Arbogast, C. Huang, A fully mass and volume conserving implementation of a characteristic method for transport problems, SIAM J. Sci. Comput. 28 (2006) 2001–2022], a fully conservative characteristic method, the Volume Corrected Characteristics Mixed Method (VCCMM), was introduced for potential flows. Here we extend and apply the method to problems with a solenoidal (i.e., divergence-free) flow field. The modification is a computationally inexpensive simplification of the original VCCMM, requiring a simple adjustment of trace-back regions in an element-by-element traversal of the domain. Our numerical results show that the method works well in practice, is less numerically diffuse than uncorrected characteristic methods, and can use up to at least about eight times the CFL limited time step.     

Short-range order clustering in BCC Fe–Mn alloys induced by severe plastic deformation

The effect of severe plastic deformation, namely, high-pressure torsion (HPT) at different temperatures and ball milling (BM) at different time intervals, has been investigated by means of Mössbauer spectroscopy in Fe_100–xMn_x (x = 4.1, 6.8, 9) alloys. Deformation affects the short-range clustering (SRC) in BCC lattice. Two processes occur: destruction of SRC by moving dislocations and enhancement of the SRC by migration of non-equilibrium defects. Destruction of SRC prevails during HPT at 80–293 K; whereas enhancement of SRC dominates at 473–573 K. BM starts enhancing the SRC formation at as low as 293 K due to local heating at impacts. The efficiency of HPT in terms of enhancing SRC increases with increasing temperature. The authors suppose that at low temperatures, a significant fraction of vacancies are excluded from enhancing SRC because of formation of mobile bi- and tri-vacancies having low efficiency of enhancing SRC as compared to that of mono vacancies. Milling of BCC Fe_100–xMn_x alloys stabilises the BCC phase with respect to α → γ transition at subsequent isothermal annealing because of a high degree of work hardening and formation of composition inhomogeneity.     

Comparison of Models of Nucleus–Nucleus Interactions Implemented in CORSIKA

Physics of Atomic Nuclei - Four most widely used models of hadronic interactions at high energies implemented in CORSIKA program were compared basing on the simulation of the first...     

Interactions between DNA and histones－ a dynamic process of nucleosome formation

We have studied the dynamic process of interactions between a DNA chain and a histone octamer by numerical simulations.It is found that DNA indeed may wrap around the histone octamer about two turns as in the actual situations.The simulation shows that the interaction potential between DNA and histone is a key factor for the wrapping of DNA,and the temperature is also an important parameter in the process.     

Observation of polarized atoms of rubidium isotopes in experiments on optical orientation in a He–Rb mixture under conditions of a pulsed gas discharge

We are the first to have observed magnetic resonance signals from atoms of ⁸⁵Rb and ⁸⁷Rb isotopes when using the indirect optical orientation in conditions of helium–rubidium gas discharge plasma. An anomalously small ratio of magnetic resonance signals from isotopes of rubidium and metastable helium upon optical orientation of ⁴Не atoms has been detected. The experimental results have been considered theoretically, and an explanation of the observed anomaly in the signals is presented.Z     

Clustering of silver atoms in hydrogenated silver–sodium exchanged glasses

The diffusional growth regime of silver clusters in hydrogenated silver–sodium exchanged glasses has been numerically analysed. The diffusion coefficients of the three elements that contribute to silver cluster formation, namely H, Ag⁺, and Ag⁰, have been established. The activation energy of the reactant Ag⁰ diffusion coefficient is consistent in the three analysed different experimental results: Ag loss through evaporation, near-surface Ag accumulation, and optical absorption density. The calculated Ag⁰ diffusion coefficient accounts for the threshold time necessary to obtain a cluster size to give rise to a detectable absorption. Received: 27 September 1999 / Accepted: 11 October 1999 / Published online: 8 March 2000     

Interactions between bright solitons in different species of Bose—Einstein condensates

The dynamics of a bright-bright vector soliton in a cigar-shaped Bose-Einstein condensate trapping in a harmonic potential is studied.The interaction between bright solitons in different species with small separation is derived.Unlike the interaction between solitons of the same species,it is independent of the phase difference between solitons.It may be of attraction or repulsion.In the former case,each soliton will oscillate about and pass through each other around the mass-center of the system,which will also oscillate harmonically due to the harmonic trapping potential.     

Bose–Einstein Condensation in a Harmonic Trap: Effect of Interactions on T c

For a harmonically trapped dilute Bose gas with uniformly repulsive interactions which is assumed to satisfy a certain condition on the extensivity of fluctuations, I find on upper bound on the condensate fraction f. If BEC is defined by the condition that f>const.N ^– , <1/2, I argue that in the limit N, V _o 0, NV _o const. where V _o is the space integral of the potential, the interactions cannot increase the critical temperature over that of the noninteracting gas.