Mechanically driven grain boundary relaxation: a mechanism for cyclic hardening in nanocrystalline Ni

Molecular dynamics simulations are used to show that cyclic mechanical loading can relax the non-equilibrium grain boundary (GB) structures of nanocrystalline metals by dissipating energy and reducing the average atomic energy of the system, leading to higher strengths. The GB processes that dominate deformation in these materials allow low-energy boundary configurations to be found through kinematically irreversible structural changes during cycling, which increases the subsequent resistance to plastic deformation.     

Deformation twinning-mediated pseudoelasticity in metal–graphene nanolayered membrane

In this study, we investigated the deformation behaviour of metal–graphene nanolayered composites for five face-centred cubic metals under compression using molecular dynamics simulations. It was found that by increasing the thickness of the individual metal layers, the composite strength increased, while the deformation mechanism changed from buckling to deformation twining in Cu, Au and Ag, which was absent in the monolithic form of those metals of the same orientation and size. The deformation twinning was found to be enabled by the graphene layer, which introduced pseudoelasticity and shape memory effects in the nanolayered membrane with more than 15% recoverable compressive strain.     

Composition and magnetic character of nanometre-size Cu precipitates in reactor pressure vessel steels: Implications for nuclear power plant lifetime extension

The sensitivity of positrons to nanometre-size Cu precipitates in Fe alloys has enabled us to apply a novel spin-polarized element-specific method to probe the composition and magnetic character of the precipitates responsible for reactor pressure vessel (RPV) steel embrittlement. The results clearly show that the precipitates are non-magnetic and place an upper limit of about 10at% on their Fe content. The practical implication of this result is that the Cu precipitate contribution to RPV steel embrittlement saturates is not expected to contribute further during lifetime extension. Our study demonstrates that polarized positrons can be used as a powerful probe of the magnetic character of nanoscale materials, even those embedded in a strongly magnetic host.     

Deformation mechanism crossover and mechanical behaviour in nanocrystalline materials

We use molecular dynamics simulations to elucidate the transition with decreasing grain size from a dislocation- to a grain-boundary-based deformation mechanism in nanocrystalline fcc metals. Our simulations reveal that this crossover is accompanied by a pronounced transition in the mechanical behaviour of the material; namely, at the grain size where the crossover occurs (the 'strongest size'), the strain rate under tensile elongation goes through a minimum. This simultaneous transition in both the deformation mechanism and the corresponding mechanical behaviour offers an explanation for the experimentally observed crossover in the yield strength of nanocrystalline materials, from Hall-Petch hardening to 'inverse Hall-Petch' softening.     

Phase transformation of Cu precipitate in Fe–Cu alloy studied using self-guided molecular dynamics

The self-guided molecular dynamics (SGMD) method, which can enhance the conformational sampling efficiency in MD simulations, was applied in investigating the phase transformation of Cu precipitate in α-iron that took place during thermal aging. It was shown that the SGMD method can accelerate calculating the bcc to 9R structure transformation of a small precipitate (even 4.0 nm in size), enabling the transformation without introducing any excess vacancies. The size dependence of the transformation also agreed with that seen in previous experimental studies.     

Formation of Cu precipitates and vacancy clusters in neutron-irradiated Fe–Cu alloys

Two Fe–Cu binary model alloys, Fe–0.3Cu and Fe–0.6Cu, were irradiated with fission neutrons at doses ranging from 4?×?10^?6 to 0.16 dpa (displacements per atom) at ～573 K to investigate the formation of Cu precipitates and microstructural evolution. The Cu content only affected the formation of Cu precipitates and microvoids at low doses. In Fe–0.3Cu, the formation of microvoids and Cu precipitates initiated at doses of 1.2?×?10^?4 and 4?×?10^?5 dpa, respectively. On the other hand, the formation of microvoids started at a dose of 4?×?10^?4 dpa in Fe–0.6Cu, and Cu precipitates were formed even after irradiation to 4?×?10^?6 dpa. On further irradiation, the difference in the formation of Cu precipitates and microvoids was small. Microvoids grew with increasing irradiation dose up to 3?×?10^?3 dpa in both alloys. Prominent aggregation of Cu atoms occurred upon irradiation from 3?×?10^?3 to 1.6?×?10^?2 dpa and the microvoids shrank. The Cu precipitates no longer grew, and microvoids nucleated and grew in the matrix above a dose of 1.6?×?10^?2 dpa in both alloys. The present studies clearly reveal the relationships between the formation and growth of Cu precipitates and microvoids with irradiation dose.     

Interfacial strengthening of β phase in a fully lamellar structure of TiAl alloy containing W

The strengthening of the β phase in two fully lamellar structures with different lamellar spacing of a Ti–48?at.%?Al–2?W?at.% alloy during creep deformation has been investigated. It was found that the β phase precipitates during aging treatments only within regions of α₂ lamellae following their dissolution. The strengthening of the β phase is more effective in the coarser lamellar structure, because the wider β precipitation zones, which replace the prior coarser α₂ lamellae, hinders dislocation motion stronger than the narrower ones.     

Introduction to the Meta-Structures Project: Prospective Applications

This research project proposes the modeling of collective behaviors such as flocks, industrial districts, and markets. Unlike many other approaches, the aim is to identify ways to recognize, change, and maintain the coherence of collective behaviors, as well as inducing their emergence in configurations of elements that only interact without acquiring properties. The basic assumption is that currently collective behavior is not adequately modeled for the purpose described above when intended as given by sequences of states adopted by the same system over time. Here the sequence of states of a collective behavior in time is considered as corresponding to sequences of different states adopted by systems made up of the same elements interacting with different structures. Sequences of structures are considered to establish meta-structures and their properties correspond to the coherence acquired. The project is based on the use of mesoscopic variables to represent such structural dynamics considered in turn to represent the continuous emergence of coherent collective behavior. Mesoscopic variables are specified and their properties considered as meta-structural properties (properties of sequences of structures). The purpose of this research project is to search for meta-structural properties within processes of computational emergence (computer simulated). I discuss the problem of prescribing meta-structural properties to non-coherent, disordered collective behaviors. I introduce possible approaches for applications to social systems.     

A combined Monte Carlo-damped trajectory simulation of nanometric testing of fcc metals under uniaxial tension

Nanometric uniaxial tension tests have been conducted on four fcc metals, namely, Al, Cu, Ag and Ni using combined Monte Carlo (MC)-damped trajectory (DT) simulations and the results compared with conventional MD simulations employing the same potential-energy surface and identical testing conditions. The MC-DT method combines DTs or steepest-descent methods with MC-Markov chains to converge the lattice atom coordinates rapidly to those that characterize the equilibrium state for a given extension of the workpiece in the tensile test. The computational times required for the MC-DT method are significantly less than the corresponding times for pure MD simulations; they are nearly a linear function of the number of lattice atoms for the MC-DT calculation, but exponential for the MD studies. This differential becomes significant as the number of atoms under consideration increases. Ultimate strengths and the corresponding strains, Young's modulus, and the strain at fracture are nearly in the same ranking order as the intrinsic strength and ductility of these materials and agree reasonably well with the theoretical strength calculations as well as with pure MD simulations.     

Influence of heat treatment on the microstructural evolution of Al–3 wt.% Cu during high-pressure torsion

Solution-treated, peak-aged and overaged samples of the model alloy Al–3?wt.% Cu, obtained by selective heat treatments of the pre-material, have been subjected to high-pressure torsion at room temperature and at 200?°C. The mechanical behaviour of the samples was investigated with torque measurements during deformation and microhardness measurements after deformation. Irrespective of the initial material condition, in the saturation regime a comparable equilibrium microstructure was found consisting of ultrafine aluminium grains stabilized by precipitates formed at grain boundaries.     

Strength contributions from precipitates

A theory for the strength contribution from precipitates is developed based on the statistical particle-size and shape distributions and the corresponding obstacle strengths. The generic case of spherical precipitates and the special case of needle-shaped precipitates in the 6xxx aluminium alloy series are considered. It is accounted for that the largest precipitates are stronger and at the same time, intersect a larger number of slip planes than the smaller ones. For a considered peak aged AA6082, the improved model gives a 59% higher strength, which fits the experiments well without the need of previously introduced calibration parameter for the mean effective particle spacing in the slip plane.     

A new modulated structure in GaN nanoparticles

A new modulated structure with a superlattice having parameters a = 2.209nm, b = 3.826nm, c = 1.037nm and f = g = n = 90 has been found in GaN nanoparticles synthesized by a dc arc plasma method. The nanoparticles transformed further into particles with holes at their centres under electron-beam irradiation during high-resolution electron microscopy observations. At the same time, Ga atoms were extruded on to the surface of the nanoparticles and formed an amorphous layer. A series of simulations of high-resolution images and electron diffraction patterns revealed that the modulation could be attributed to aggregations of N vacancies founded during the electron bombardment. Molecular mechanics calculations show that the aggregation of N vacancies is far more energetically favourable than that of Ga vacancies. The stability of the GaN particles is discussed.     

NiTi superelasticity via atomistic simulations

The NiTi shape memory alloys (SMAs) are promising candidates for the next-generation multifunctional materials. These materials are superelastic i.e. they can fully recover their original shape even after fairly large inelastic deformations once the mechanical forces are removed. The superelasticity reportedly stems from atomic scale crystal transformations. However, very few computer simulations have emerged, elucidating the transformation mechanisms at the discrete lattice level, which underlie the extraordinary strain recoverability. Here, we conduct breakthrough molecular dynamics modelling on the superelastic behaviour of the NiTi single crystals, and unravel the atomistic genesis thereof. The deformation recovery is clearly traced to the reversible transformation between austenite and martensite crystals through simulations. We examine the mechanistic origin of the tension–compression asymmetries and the effects of pressure/temperature/strain rate variation isolatedly. Hence, this work essentially brings a new dimension to probing the NiTi performance based on the mesoscale physics under more complicated thermo-mechanical loading scenarios.     

Precipitation of niobium carbonitrides in ferrite: chemical composition measurements and thermodynamic modelling

High-resolution transmission electron microscopy and electron-energy loss spectroscopy have been used to characterize the structure and chemical composition of niobium carbonitrides in the ferrite of a Fe–Nb–C–N model alloy at different precipitation stages. Experiments seem to indicate the coexistence of two types of precipitates: pure niobium nitrides and mixed sub-stoichiometric niobium carbonitrides. In order to understand the chemical composition of these precipitates, a thermodynamic formalism has been developed to evaluate the nucleation and growth rates (classical nucleation theory) and the chemical composition of nuclei and existing precipitates. A model based on the numerical solution of thermodynamic and kinetic equations is used to compute the evolution of the precipitate size distribution at a given temperature. The predicted compositions are in very good agreement with experimental results.     

Scale-dependent fracture mode in Cu–Ni laminate composites

Fracture behavior of Cu–Ni laminate composites has been investigated by tensile testing. It was found that as the individual layer thickness decreases from 100 to 20 nm, the resultant fracture angle of the Cu–Ni laminate changes from 72° to 50°. Cross-sectional observations reveal that the fracture of the Ni layers transforms from opening to shear mode as the layer thickness decreases while that of the Cu layers keeps shear mode. Competition mechanisms were proposed to understand the variation in fracture mode of the metallic laminate composites associated with length scale.     

Formation of stacking fault tetrahedra around α-Fe particles in a Cu–Fe alloy

Abstract

The formation of stacking fault tetrahedra in a Cu–Fe alloy containing α-Fe particles has been examined by in situ observation in a high-vacuum and high-voltage electron microscope. A sudden disappearance of secondary defect contrast has been noted during prolonged electron irradiation. Concurrently, a moiré pattern develops inside the α-Fe, indicating the alignment of the low-index direction along the electron beam by rotation of the particles.     

Deformation twinning and plastic recovery in Cu/Ag nanolayers under uniaxial tensile straining

Molecular dynamics simulations of nanoscale multilayered Cu/Ag metals have been conducted under uniaxial tensile straining to elucidate the out-of-plane deformation behaviour relevant to tensile spallation experiments. In nanolayers with pristine architectures, plastic dissipation prior to crack nucleation is suppressed owing to the high hydrostatic tensile stress state. The presence of sources for micro-twinning partials, such as micro-cracks or columnar grain boundaries, result in abundant deformation twin lamellae across multiple Cu/Ag interlayers. Plastic recovery is observed during unloading of the nanolayers.     

Characteristics of the interaction of Cu-rich precipitates with irradiation-produced defects in α-Fe

The interaction between copper-rich precipitates in α-iron and either vacancies or self-interstitial atoms and their clusters is studied by atomic-scale modelling. Results are compared with predictions of elasticity theory and interpreted in terms of size misfit of precipitates and defects, and the modulus and cohesive energy differences between iron and copper. Interstitial defects are repelled by precipitates at large distance but, like vacancies, attracted at small distance. Hence, copper precipitates in iron can be sinks for both vacancy and interstitial defects, and can act as strong recombination centres under irradiation conditions. This leads to a tentative explanation for the mixed Cu–Fe structure of precipitates and the absence of precipitate growth under neutron irradiation conditions. More generally, both vacancy and interstitial defects may be strongly bound to precipitates with weaker cohesion than the matrix.     

Application of chaos theory to a model biological system: Evidence of self-organization in the intrinsic cardiac nervous system

The neural organization that determines the specific beat-to-beat pattern of cardiac behavior is expected to be demonstrated in the independent regulation of the RR intervals (chronotropy) and the corresponding QT subintervals (inotropy), as the former defines the rate of contraction and the latter has a linear negative correlation with the peak pressure inside the contracting ventricular muscles. The neurons of the isolated cardiac nervous system, many of which are located in the fat-pads of the heart, exhibit the same types of mechanical and chemical receptors and the same types of cholinergic and noradrenergic effectors as those found in the neural superstructure. In the surgically isolated and perfused rabbit heart we studied the responses of the QT and RR intervals evoked by block of coronary blood flow. We found that if we separated each RR cycle into QT and RR-QT components, then the dynamics of variation for each subinterval series often had the same fractional number of degrees of freedom (i.e., chaotic dimensions), a finding which suggests they are both regulated by the same underlying system. The ischemia/anoxia evoked transient dimensional increases and separations between the two subinterval series that, after the temporary divergence, reconverged to having the same lower value. The dimensional fluctuations occurred repeatedly and preceded or coincided with alterations in the magnitude and sign of the slope of QT vs RR-QT. We interpret the dimensional fluctuations of the two subinterval series as correlates of adaptation-dependent self-organization and reorganization in the underlying intrinsic cardiac nervous system during accumulating ischemia/anoxia. Such attempts at functional reorganization in this simple neurocardiac system may explain the transient dimensional changes in the RR intervals that precedes by 24 hrs the occurrences of fatal ventricular fibrillation in high-risk cardiac patients.     

Stress anomaly in Al-rich Ti-Al single crystals deformed by the motion of 1/2«110] ordinary dislocations

The microstructure and plastic deformation behaviour of Al-rich Ti-Al single crystals containing 54.7 and 58.0 at.% Al have been examined, focusing on the effect of chemical ordering of a Al5Ti3 superstructure on anomalous strengthening. Fine precipitates with the Al5Ti3 superstructure were developed in the L10 matrix of the Ti-58.0 at.% Al alloy. The size and volume fraction of the precipitates varied depending on temperature. An anomalous increase in the yield stress of the two alloys appeared at around 800oC. This strengthening mechanism is discussed on the basis of the difference in antiphase-boundary energies on (111), (110) and (001) planes in the Al5Ti3 phase.