Computer simulation of solute-enhanced diffusion kinetics in dilute fcc alloys

This paper describes a Monte Carlo study of the linear enhancement factor for the solvent tracer diffusivity in dilute fcc alloys. The model used is the well-known five-frequency model with isolated solute atoms. It is shown that the analytical treatments by Howard and Manning and by Ishioka and Koiwa have major shortcomings in their handling of correlation effects for certain combinations of the atom-vacancy exchange frequencies. Many of the values of the exchange frequency ratios that have been determined from experiment by way of these treatments are probably in some error.     

Computer simulation of solute segregation to a Σ = 5 tilt boundary in Au,Cu and Ni

A Lattice Energy Function that combines a Mie type interatomic potential and a free electron gas volume dependence has been applied to the study of grain boundary energy and structure of a Σ = 5 tilt boundary in Au, Cu and Ni and of solute segregation to the same. Interatomic potentials and volume dependencies of the solvent and solute were adjusted to fit the relative partial molar enthalpy and volume at infinite dilution order to construct a AB type potential and volume dependence. This AB interaction is then applied to calculate the binding energies of solute to various grain boundary sites and the resulting change in grain boundary energy. A relationship between the binding energy and change in grain boundary is derived. The relative values of the grain boundary energy are in agreement with experimental values of the average grain boundary energies. The relative binding energies of the tested solvent-solute systems are in agreemnet with expectations that certain systems should have larger binding energies than others. The behavior of solute binding energies and local relaxations are in agreement with other studies of grain boundary segregation which use different Lattice Energy Functions and relaxation algorithms. The change in grain boundary energy is shown to be directly proportional to the binding energy.     

Computer simulation of the vacancy defects interaction with shuffle dislocation in silicon

The interactions between the 60^° shuffle dislocation and two different types of vacancy defects in silicon are separately studied via the molecular dynamics simulation method. The Stillinger–Weber potential is used to describe the atomic interactions. The results show that the dislocation slip velocity will decrease due to the interaction with the vacancy cluster (V ₆). The simulation also reveals that the divacancy will be absorbed by the dislocation. Meanwhile, a climbing of the dislocation occurs during their interactions. However, the divacancy has little effect on the dislocation slip velocity. Based on the above results, the decrease in threading dislocation density in SiGe/Si heterostructures with the use of low-temperature Si buffer layer may be explained.     

Computer simulation of symmetrical tilt grain boundaries in noble metals with MAEAM

This paper reports that an atomic scale study of [\bar {1}10] symmetrical tilt grain boundary (STGB) has been made with modified analytical embedded atom method (MAEAM) for 44 planes in three noble metals Au, Ag and Cu. For each metal, the energies of two crystals ideally joined together are unrealistically high due to very short distance between atoms near the grain boundary (GB) plane. A relative slide between grains in the GB plane results in a significant decrease in GB energy and a minimum value is obtained at specific translation distance. The minimum energy of Cu is much higher than that of Ag and Au, while the minimum energy of Ag is slightly higher than that of Au. For all the three metals, the three lowest energies correspond to identical (111), \mbox(113) and \mbox(331) boundary successively for two translations considered; from minimization of GB energy, these boundaries should be preferable in [\bar {1}10] STGB for noble metals. This is consistent with the experimental results. In addition, the minimum energy increases with increasing reciprocal planar coincidence density \Sigma, but decreases with increasing relative interplanar distance d /a.     

Molecular dynamics study of configuration and stability of vacancy clusters in fcc Ag

Vacancies may agglomerate to form vacancy Frank loops of different shapes, as observed by transmission electron microscopy in quenched and irradiated fcc metals. The dynamics for the dissociation of vacancy Frank loops and the subsequent evolution of defect nanostructures were explored by means of the molecular dynamics method and displayed by the local crystalline order method. Frank loops of different initial shapes were found to transform to a variety of defect nanostructures: triangle to stacking fault tetrahedra, equilateral hexagon to quasi-heptahedron, and scalene hexagon to various intermediate structures depending on the length of the short side. The formation energies for vacancy Frank loops of different geometries are introduced to categorize various final configurations. Crystallographic analysis and elasticity calculations were performed to elucidate the transform mechanisms in fcc Ag.     

Lattice static properties of vacancy clusters and interstitials in hcp magnesium: Computer simulation studies

Computer simulation studies have been made to investigate the static properties of mono-, di- and tri-vacancy clusters and of self-interstitials in hcp magnesium in different configurations. Three interatomic potentials have been chosen for which the results have been compared. A crystallite containing about 1500 atoms and a model with the interatomic interaction extending upto the fourth neighbour distance have been used. Relaxation field, defect relaxation and formation energies, strength dipole tensors and relative changes in volume in the above defects have been computed and our final results compared with those of earlier workers. The formation energies of the defects are highly sensitive to the choice of the potential whose detailed structure guides the nature of relaxation and the dipole tensors. Calculations have been done for octahedral, tetrahedral and dumb-bell interstitials of which the last is found to be the most stable.     

Computer simulation of ionic systems. Influence of boundary conditions

The results of molecular dynamics calculations for systems of charged particles under periodic boundary conditions are reported for the case in which the periodic array of particles makes a macroscopically large sphere surrounded by a continuum of dielectric constant ?′. It is shown that thermodynamic and most dynamic properties are independent of the nature of the surrounding medium. The conductivity σ(ω) of the system depends strongly on the dielectric properties of the surrounding medium.     

Grain boundary sites in fcc metals studied by PAC

Perturbed angular correlation of gamma rays (PAC) is applied to study the atomic structure of grain boundaries (gb) in fcc metals using nuclear quadrupole interactions.¹¹¹In probes were diffused in samples of Au, Cu, Ni and Pt which had first been annealed to form high-angle gbs. Diffusions were carried out at such low temperatures that only gb diffusion should occur (Harrison's type-C kinetic regime), and measurements were made after removing any residual surface activity. For three Pt samples, a unique signal attributed to a gb site was detected with a site fraction of about 50%, coupling frequency ₁=80.0(2) Mrad/s and electric-field-gradient asymmetry parameter =0. A Pt sample of 99.9995% purity exhibited much less inhomogeneous signal broadening than 99.998% pure samples, indicating the level of purity necessary to observe the gb sites via quadrupole interactions. The broadening is attributed to gb segregation. For Au, Cu and Ni, only ill-defined, non-unique signals were detected, apparently because of gb segregation. The small broadening in the high-purity Pt sample indicates a high degree of uniformity in the crystal structure of the high-angle gb sites. The large site fraction of the 80 Mrad/s signal demonstrates the dominance of a single site for Cd probes in high-angle gbs.     

Correlated vacancy migration below 200 k in neutron-irradiated iron

The increase of positron parameters in neutron-irradiated α-iron around 180 K is shown to be due to correlated vacancy migration within displacement cascades. Therefore the recent attempt to use positron annihilation in neutron-irradiated iron as an evidence for interstitial migration at stage III is internally inconsistent and incompatible with well-established experimental results.     

The role of anion vacancy migration in lead halide photolysis

From the electrical conductivity of meltgrown Pb₂NaI single crystals for the first time mobility of the iodide ion vacancies along the c-axis is calculated (temperature region 340–540 K). It is shown that the transition from the colour centre mode (CCM) to the print-out mode (POM) of the photolysis of Pb₂ (X = Cl, Br, I) occurs when the anion vacancy mobility in PbCl₂ and PbBr₂ exceeds the value 1.0 × 10^?8cm²V^?1sec^?1, and in PbI₂ the value 8.1 × 10^?8cm²V^?1sec^?1.     

Description of the migration of a cation vacancy in mixed alkali-halide crystals having a common cation

For mixed alkali-halide crystals having a common cation (of the type KCl + KBr), a new equation is proposed for calculating the hopping diffusion coefficient of a cation vacancy. It is based on the concepts of probability theory and gives good agreement with numerical calculations by the Monte Carlo method. Fiz. Tverd. Tela (St. Petersburg) 41, 431–432 (March 1999)     

Stresses in deformed cubic bicrystals with a tilt 〈001〉 grain boundary

The bicrystal composed of two anisotropic half-spaces joined by a planar infinite boundary is uniaxially deformed in tension or compression. The additional elastic stresses due to the accommodation of elastic or plastic deformations differing in the both component crystals are calculated.     

多缝衍射的计算机模拟与演示

利用一个多缝衍射模型模拟光和微观粒子的干涉衍射现象。该模型可演示光的双干涉、ｎ缝衍射及色散现象;也可演示微观粒子的单、双缝衍射,物质波的概率特性及粒子从量行为到经典行为的过渡。     

Unmixing of binary alloys by a vacancy mechanism of diffusion: a computer simulation

The initial stages of phase separation are studied for a model binary alloy (AB) with pairwise interactions _AA , _AB , _BB between nearest neighbors, assuming that there is no direct interchange of neighboring atoms possible, but only an indirect one mediated by vacancies (V) occurring in the system at a concentrationc _v and which are strictly conserved, as are the concentrationsc _A andc _B of the two species.A-atoms may jump to vacant sites with jump rate _A , B-atoms with jump rate _B (in the absence of interactions). Particular attention is paid to the question to what extent nonuniform distribution of vacancies affects the unmixing kinetics. Our study focuses on the special case _A = _B on a square lattice, considering three different choices of interactions with the same = _AB – ( _AA + _BB )/2: (i) _AB =, _AA = _BB = 0; (ii) _AA = 0, _AA = _BB ; = ; (iii) _AB = _BB = 0, _AA = –2. We obtain both the time evolution of the structure factorS(k,t) following a quench from infinite temperature to the considered temperature, and the timedependence of the mean cluster size and the various neighborhood probabilities of a vacancy. While in case (i) forc _V 0.16 the distribution of vacancies in the system stays nearly random, in case (ii) the vacancies cluster in theA-B interfacial region, and in case (iii) they get nearly completely expelled from theA-rich regions. While phase separation proceeds in case (i) only slightly faster than in case (ii), a significant slowing down of the relaxation is observed for case (iii), which shows up in a strong reduction of the effective exponents describing the growth.     

Computer simulation of the non-local dielectric function of polar liquids: boundary conditions revisited

For the calculation of ε(k) via the correlation function of the bound charge density fluctuations or the ratio of the bound charge density to an external charge density, a generalized form of the fluctuation dissipation theorem is derived which accounts for different types of boundary conditions through a modified Green's function. It is demonstrated for the case of an interaction site model of water that it is possible to obtain consistent results for the non-local dielectric function with different types of boundary conditions. This is shown by calculating ε(k) both from the correlation function 〈ρ_b(k)ρ_b(-k)〉 and from the dielectric response to an external electric field.     

Theory and simulation of coupled grain boundary migration and grain rotation in low angle grain boundaries

Abstract

Microstructure evolution due to coupled grain boundary migration and grain rotation in low angle grain boundaries is studied through a combination of molecular dynamics and phase field modeling. We have performed two dimensional molecular dynamics simulations on a bicrystal with a circular grain embedded in a larger grain. Both size and orientation of the embedded grain are observed to evolve with time. The shrinking embedded grain is observed to have two regimes: constant dislocation density on the grain boundary followed by constant rate of increase in dislocation density. Based on these observations from the molecular dynamics simulations, a theoretical formulation of the kinetics of coupled grain rotation is developed. The grain rotation rate is derived for the two regimes of constant dislocation density and constant rate of change of dislocation density on the grain boundary during evolution. The theoretical calculation of the grain rotation rate shows strong dependence on the grain size and compares very well with the molecular dynamics simulations. A multi-order parameter based phase field model with coupled grain rotation is developed using the theoretical formulation to model polycrystalline microstructure evolution.     

Collective effects in grain boundary migration

In situ high-resolution transmission electron microscopy is used to study grain boundary structure and kinetics in bicrystalline Au films at elevated temperature. We report the first direct evidence for the existence of cooperative atomic motion in grain boundary migration. Certain nanoregions at grain boundaries, typically involving up to several hundred atoms, are found to switch back and forth between neighboring grains. Reversible structural fluctuations at temperatures near 0.5T(m) and above have been discovered in [110] and [001] tilt, as well as in general grain boundaries.     

Interaction of dislocation pile-up with a low-angle tilt boundary: a discrete dislocation dynamics study

Abstract

The pile-up of dislocations between two low-angle tilt boundaries (LATB) in an fcc crystal was simulated using three-dimensional discrete dislocation dynamics. The LATB was constructed using glissile edge dislocations stacked on each other. The dislocations in the pile-up were chosen such that their reactions with the dislocations in the LATB resulted in glissile junctions. Parallel pairs of dislocations were inserted to a maximum allowable value estimated from theoretical expressions. A resolved shear stress was applied and increased in steps so as to move the dislocations in the pile-up towards the boundaries. The shear stress required to break the lead dislocation from the wall was determined for varying spacings between the two boundaries. The shear stress and boundary spacing followed the Hall–Petch type relation. Dislocation pile-ups without a LATB were also simulated. The spacing of the dislocations in the pile-up with LATB was found to be closer (ie higher dislocation density) than that without LATB. It was shown through analytical expressions that LATB exerts an attractive force on the dislocations in the pile-up thereby creating a denser pile-up.     

Computer simulation of migration processes in the reaction center of PS2 during stationary laser excitation

We observed experimentally the nonlinear dependence of fluorescence of photosynthesizing organisms on the density of the flux of photons of exciting stationary radiation from an He−Cd-laser (λ=440 nm). A model of a photosynthetic unit was developed that takes account of the structure of the reacting center (RC) of PS2, the processes of migration of the energy of laser excitation from a light-collection antenna (LCA) to the reaction center with subsequent separation of charges at it, the processes of recombination of charges in the RC, and the reverse migration of energy from the RC to the LCA. Within the framework of this model we explained the experimentally observed nonlinear dependence of fluorescence on the density of the flux of exciting-radiation photons and evaluated the contribution of recombination fluorescence to the overall fluorescence of the LCA. To whom correspondence should be addressed. Reported at the Second International Scientific and Technical Conference on Quantum Electronics, Minsk, November 23–25, 1998. Belarusian State University, 4, F. Skorina Ave., Minsk, 220050, Belarus. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 66, No. 5, pp. 722–725, September–October, 1999.