Molecular dynamics simulation of interaction of a dislocation array from a crack tip with grain boundaries

The interaction of a dislocation array emitted from a crack tip under mode II loading with asymmetric tilt grain boundaries (GBs) is analysed by the molecular dynamics method. The GBs can generally be described by planar and linear matching zones and unmatching zones. All GBs are observed to emit dislocations. The GBs migrated easily due to their planar and linear matching structure and asymmetrical type. The diffusion induced by stress concentration is found to promote the GB migration. The transmissions of dislocations are either along the matched plane or along another plane depending on tilt angle theta. Alternate processes of stress concentration and stress relaxation take place ahead of the pileup. The stress concentration can be released either by transmission of dislocations, by atom diffusion along GBs, or by migration of GBs by formation of twinning bands. The simulated results also unequivocally demonstrate two processes, i.e. asymmetrical GBs evolving into symmetrical ones and unmatching zones evolving into matching ones during the loading process.

A stochastic jump and deterministic dynamics model of impact failure evolution with rate effect

Motivated by the observation of the rate effect on material failure, a model of nonlinear and nonlocal evolution is developed, that includes both stochastic and dynamic effects. In phase space a transitional region prevails, which distinguishes the failure behavior from a globally stable one to that of catastrophic. Several probability functions are found to characterize the distinctive features of evolution due to different degrees of nucleation, growth and coalescence rates. The results may provide a better understanding of material failure.

Molecular dynamics studies on the dislocation gliding near a tilt boundary

The gliding behavior of edge dislocation near a grain boundary(QB) in copper under pure shear stresses is simulated by using molecular dynamics(MD) method. Many-body potential incorporating the embedded atom method (EAM) is used. The critical shear stresses for a single disocation to pass across GB surface are obtained at values of sigma(c)=23MPa similar to 68 MPa and 137 MPa similar to 274 MPa for Sigma=165 small angle tilt GB at 300 K and 20 K, respectively. The first result agrees with the experimental yield stress sigma(y)(=42 MPa) quite well. It suggests that there might be one of the reasons of initial plastic yielding caused by single dislocation gliding across GB. In addition, there might be possibility to obtain yield strength from microscopic analysis. Moreover, the experimental value of sigma(y) at low temperature is generally higher than that at room temperature. So, these results are in conformity qualitatively with experimental fact. On the other hand, the Sigma=25 GB is too strong an obstacle to the dislocation. In this case, a dislocation is able to pass across GB under relatively low stress only when it is driven by other dislocations. This is taken to mean that dislocation pile-up must be built up in front of this kind of GB, if this GB may take effect on the process of plastic deformation.

Molecular dynamics studies on the local disordering of σ3 and σ11 grain boundaries in aluminium bicrystal

Molecular dynamics (MD) simulations using Morse interaction potential are performed in studies of [110] symmetrical tilt grain boundary (GB) structures with mis-orientation angles 50.5 degrees(Sigma 11), 129.5 degrees(Sigma 11), 70.5 degrees(Sigma 3) and 109.5 degrees(Sigma 3) at various tempratures. The GB structures are found to start local disordering at about 0.5T(m)(T-m is the melting point of aluminium) for 50.5 degrees(Sigma 11), 0.32T(m) for 129.5 degrees(Sigma 11) and 0.38T(m) for 70.5 degrees(Sigma 3), respectively. These results agree with conclusions deduced from the anelastic measurements. But, for twin-boundary structure 109.5 degrees(Sigma 3), this disordering has not been found even when temperature increases up to 0.9T(m).

Molecular dynamics simulation of crack-tip processes in copper

The crack tip processes in copper under mode II loading have been simulated by a molecular dynamics method. The nucleation, emission, dislocation free zone (DFZ) and pile-up of the dislocations are analyzed by using a suitable atom lattice configuration and Finnis & Sinclair potential. The simulated results show that the dislocation emitted always exhibits a dissociated fashion. The stress intensity factor for dislocation nucleation, DFZ and dissociated width of partial dislocations are strongly dependent on the loading rate. The stress distributions are in agreement with the elasticity solution before the dislocation emission, but are not in agreement after the emission. The dislocation can move at subsonic wave speed (less than the shear wave speed) or at transonic speed (greater than the shear wave speed but less than the longitudinal wave speed), but at the longitudinal wave speed the atom lattice breaks down.

Nonequilibrium statistical mechanics of two-dimensional turbulence

The vorticity dynamics of two-dimensional turbulence are investigated analytically, applying the method of Qian (1983). The vorticity equation and its Fourier transform are presented; a set of modal parameters and a modal dynamic equation are derived; and the corresponding Liouville equation for the probability distribution in phase space is solved using a Langevin/Fokker-Planck approach to obtain integral equations for the enstrophy and for the dynamic damping coefficient eta. The equilibrium spectrum for inviscid flow is found to be a stationary solution of the enstrophy equation, and the inertial-range spectrum is determined by introducing a localization factor in the two integral equations and evaluating the localized versions numerically.

Long Term Dynamics in CO2 Allowance Prices and Carbon Capture Investments

In this paper we analyse the behaviour of the EU market for CO2 emission allowances; specifically, we focus on the contracts maturing in the Kyoto Protocol's second period of application (2008 to 2012). We calibrate the underlying parameters for the allowance price in the long run and we also calibrate those from the Spanish wholesale electricity market. This information is then used to assess the option to install a carbon capture and storage (CCS) unit in a coal-fired power plant. We use a two-dimensional binomial lattice where costs and profits are valued and the optimal investment time is determined. In other words, we study the trigger allowance prices above which it is optimal to install the capture unit immediately. We further analyse the impact of several variables on the critical prices, among them allowance price volatility and a hypothetical government subsidy. We conclude that, at current permit prices, from a financial point of view, immediate installation does not seem justified. This need not be the case, though, if carbon market parameters change dramatically and/or a specific policy to promote these units is adopted.

Replicator Dynamics and Evolutionary Stable Strategies in Heterogeneous Games

We generalise and extend the work of Iñarra and Laruelle (2011) by studying two person symmetric evolutionary games with two strategies, a heterogenous population with two possible types of individuals and incomplete information. Comparing such games with their classic homogeneous version vith complete information found in the literature, we show that for the class of anti-coordination games the only evolutionarily stable strategy vanishes. Instead, we find infinite neutrally stable strategies. We also model the evolutionary process using two different replicator dynamics setups, each with a different inheritance rule, and we show that both lead to the same results with respect to stability.

Education and the dynamics of family decisions

This paper investigates the extent to which a biased transmission of educational endowments affects fertility. To this end, we devise a version of Becker’s family decision model that takes preference change into account. Specifically, we model education as an instrument that increases the autonomy (to prefer), and autonomy as an instrument of preference-change for household-structures. The empirical validity of the proposed model is examined for the European setting using the European Community Household Panel. In the context of the model, empirical findings imply the following. On the one hand, both preference for quantity and preference for bequest for each offspring (quality) increases with education, while preference for current consumption decreases. On the other hand, education is found to be negatively correlated with fertility, at a decreasing rate. Therefore, the paper provides a useful additional toolkit for public policy evaluation. It explains how public policies oriented toward the guarantee of personal freedoms, such as the expansion of education and autonomy, are likely to guarantee the same freedoms for subsequent generations.