Influence of ageing on the low cycle fatigue behaviour of an Al–Mg–Si alloy

Abstract

The low cycle fatigue (LCF) performance of AA6063 Al–Mg–Si alloy at under-aged (UA), peak-aged (PA) and over-aged (OA) conditions has been examined to understand the micromechanism of fatigue and the associated dynamic structural changes in this alloy. The LCF behaviour of the differently aged AA6063 alloys has been studied at strain amplitudes ranging between 0.2 and 1.0% under strain control mode. The UA state exhibits pronounced cyclic hardening unlike the PA and the OA states at strain amplitudes greater than 0.4%. The PA and the OA states show hardening only for a few cycles followed by prolonged softening. Characterisations of the micro- and the sub-structural alterations due to LCF establish that the phenomenon of dynamic precipitation results in cyclic hardening the UA alloy. The softening of PA alloy occurs due to shearing of precipitates and that in the OA alloy takes place owing to reversibility of slip by the formation and annihilation of the Orowan loops around the β (Mg₂Si) precipitates. Analyses of the hysteresis loops reveal Masing, nearly-Masing and non-Masing behaviour in the UA, OA and PA states, respectively. Analyses of the asymmetry factor of the hysteresis loops assist to infer that the Masing behaviour in the UA alloy is due to dislocation–dislocation interactions, whereas the nearly-Masing behaviour in the OA alloy and the non-Masing behaviour in the PA alloy are the consequence of varying degrees of dislocation–precipitate interactions associated with inhomogeneous deformation.     

Modeling and Simulation of Ionic Currents in Three-Dimensional Microfluidic Devices with Nanofluidic Interconnects

Electrokinetic fluid flow in nanocapillary array (NCA) membranes between vertically separated microfluidic channels offers an attractive alternative to using mechanical action to achieve fluidic communication between different regions of lab-on-a-chip devices. By adjusting the channel diameter, a, and the inverse Debye length, к, and applying the appropriate external potential, the nanochannel arrays, can be made to behave like digital fluidic switches, and the movement of molecules from one side of the array to the other side can be controlled. However, inherent differences in ionic mobility lead to non-equilibrium ion populations on the downstream side, which, in turn, shows up through transient changes in the microchannel conductance. Here we describe coupled calculations and experiments in which the electrical properties of a microfluidic–nanofluidic hybrid architecture are simulated by a combination of a compact model for the bulk electrical properties and iterative self-consistent solutions of the coupled Poisson, Nernst–Planck, and Navier–Stokes equations to recover the detailed ion motion in the nanopores. The transient electrical conductivity in the microchannel, after application of a forward bias pulse to the NCA membrane, is recovered in quantitative detail. The surface charge density of the nanopores and the capacitance of the membrane, which are critical determinants of electrokinetic flow through NCA, fall out of the analysis in a natural way, providing a clear mechanism to determine these critically important parameters.     

Interatomic potential-based semiclassical theory for Lennard-Jones fluids

An interatomic potential based semiclassical theory is proposed to predict the concentration and potential profiles of a Lennard-Jones (LJ) fluid confined in a channel. The inputs to the semiclassical formulation are the LJ parameters of the fluid and the wall, the density of channel wall atoms, and the average concentration of the fluid inside the channel. Using the semiclassical formulation, fluid confinement in channel with widths ranging from 2sigma ff to 100sigma ff, where sigma ff is the fluid-fluid LJ distance parameter, is investigated. The concentration and potential predicted by the semiclassical formulation are found to be in good agreement with those from equilibrium molecular dynamics simulations. While atomistic simulations in large channels are computationally expensive, the proposed semiclassical formulation can rapidly and accurately predict the concentration and potential profiles. The proposed semiclassical theory is thus a robust and fast method to predict the interfacial and "bulk" fluid phenomena in channels with widths ranging from the macroscale down to the scale of a few atomic diameters.     

Coarse-grained potential models for structural prediction of carbon dioxide (CO2) in confined environments

In this paper, we propose coarse-grained single-site (CGSS), wall-CO(2), and CO(2)-CO(2) interaction potential models to study the structure of carbon dioxide under confinement. The CGSS potentials are used in an empirical potential based quasi-continuum theory, EQT, to compute the center-of-mass density and potential profiles of CO(2) confined inside different size graphite slit pores. Results obtained from EQT are compared with those obtained from all-atom molecular dynamics (AA-MD) simulations, and are found to be in good agreement with each other. Though these CGSS interaction potentials are primarily developed and parameterized for EQT, they are also used to perform coarse-grained molecular dynamics (CG-MD) simulations. The results obtained from CG-MD simulations are also found to be in reasonable agreement with AA-MD simulation results.     

Charge inversion and flow reversal in a nanochannel electro-osmotic flow

Ion distribution and velocity profiles for electro-osmotic flow in a 3.49 nm wide slit channel with a surface charge density of -0.285 C/m(2) are studied using molecular dynamics simulations. Simulation results indicate that the concentration of the co-ion exceeds that of the counterion in the region 0.53 nm away from the channel wall, and the electro-osmotic flow is in the opposite direction to that predicted by the classical continuum theory. The charge inversion is mainly caused by the molecular nature of water and ions. The flow reversal is caused by the immobilization of counterions adsorbed on the channel wall and due to the charge inversion phenomena.     

Water phase transition induced by a Stone-Wales defect in a boron nitride nanotube

Boron nitride nanotubes (BNNTs) have been reported to possess superior water permeation properties. In this work, using molecular dynamics simulations with partial charges, capturing BNNT polarization effects obtained from quantum calculations, we found that Stone-Wales (SW) defects in a (5,5) BNNT result in phase transition of water, i.e., a transition between liquid-like phase and vapor-like phase was observed. The 90 degree rotation of the B-N bond, SW transformation, in an SW-defective (5,5) BNNT results in breaking of hydrogen bonding with neighboring water molecules and leads to the existence of a vapor-like phase near the SW defect. Water transport rate was evaluated by measuring translocation time. Water in an SW-defective (5,5) BNNT has fewer translocation events, longer translocation time, and a higher axial diffusion coefficient compared to water in a nondefective (5,5) BNNT.     

Medicinal Plants,Phytochemicals, and Herbs to Combat Viral Pathogens Including SARS-CoV-2

The coronavirus disease 2019 (COVID-19) pandemic, caused by severe acute respiratory syndrome corona virus-2 (SARS-CoV-2), is the most important health issue, internationally. With no specific and effective antiviral therapy for COVID-19, new or repurposed antiviral are urgently needed. Phytochemicals pose a ray of hope for human health during this pandemic, and a great deal of research is concentrated on it. Phytochemicals have been used as antiviral agents against several viruses since they could inhibit several viruses via different mechanisms of direct inhibition either at the viral entry point or the replication stages and via immunomodulation potentials. Recent evidence also suggests that some plants and its components have shown promising antiviral properties against SARS-CoV-2. This review summarizes certain phytochemical agents along with their mode of actions and potential antiviral activities against important viral pathogens. A special focus has been given on medicinal plants and their extracts as well as herbs which have shown promising results to combat SARS-CoV-2 infection and can be useful in treating patients with COVID-19 as alternatives for treatment under phytotherapy approaches during this devastating pandemic situation.     

Synthetic studies on trans-clerodane diterpenoids and congeners : stereocontrolled total synthesis of (±)-4-methylene-9α-(3-oxobutyl)-5β, 8β,9β-trimethyl-trans-decalin and related intermediates

A stereocontrolled total synthesis of the title compound, a marine natural product as well as a degradation product of sigmosceptrellins and palauolide, has been accomplished by a simple route broadly applicable to certain trans-clerodanes and congeners. In addition, the synthesis of two key degradation products of ilimaquinone, which can serve as trans-clerodane precursors, and 4,4-ethylene-dioxy-9α-(2-hydroxyethyl)-5β, 8β,9β-trimethyl-trans-decalin, an intermediate employed earlier in a total synthesis of (±)-annonene, are described.     

Space efficient linear time construction of suffix arrays

We present a linear time algorithm to sort all the suffixes of a string over a large alphabet of integers. The sorted order of suffixes of a string is also called suffix array, a data structure introduced by Manber and Myers that has numerous applications in pattern matching, string processing, and computational biology. Though the suffix tree of a string can be constructed in linear time and the sorted order of suffixes derived from it, a direct algorithm for suffix sorting is of great interest due to the space requirements of suffix trees. Our result is one of the first linear time suffix array construction algorithms, which improve upon the previously known O(nlogn) time direct algorithms for suffix sorting. It can also be used to derive a different linear time construction algorithm for suffix trees. Apart from being simple and applicable for alphabets not necessarily of fixed size, this method of constructing suffix trees is more space efficient.     

Effect of gamma irradiation on hydrothermally synthesized barium titanate nanoparticles

The effect of gamma irradiation on hydrothermally synthesized BaTiO₃ nanoparticles has been investigated. Gamma irradiation was carried out at room temperature from 0, 50, 100, 150, 200?kGy to a maximum dose up to 250?kGy, source being ⁶⁰Co gamma radiations. The structure, size and chemical changes of the BaTiO₃ were studied using X-ray diffraction, Fourier-transform infrared spectrophotometry (FTIR) techniques and scanning electron microscopy (SEM). The optical band gap has been computed by UV–Visible spectroscopy data. From the results obtained, it is evident that the gamma irradiation increases the crystallinity, whereas the particle size of BaTiO₃ nanoparticles is altered. UV–Visible spectroscopy shows a noticeable change in the energy band gap due to gamma irradiation. Significant changes in anharmonicity constant computed using FTIR data due to irradiation has been observed. SEM shows the size and deviation from uniformity of particles.