Atomistic Simulations of Basal Dislocations Interacting with Mg17_{17}Al12_{12} Precipitates in Mg

The mechanical properties of Mg-Al alloys are greatly influenced by the complex intermetallic phase Mg$_{17}$Al$_{12}$, which is the most dominant precipitate found in this alloy system. The interaction of basal edge and 30$^\text{o}$ dislocations with Mg$_{17}$Al$_{12}$ precipitates is studied by molecular dynamics and statics simulations, varying the inter-precipitate spacing ($L$), and size ($D$), shape and orientation of the precipitates. The critical resolved shear stress $\tau_c$ to pass an array of precipitates follows the usual $\ln((1/D + 1/L)^{-1})$ proportionality. In all cases but the smallest precipitate, the dislocations pass the obstacles by depositing dislocation segments in the disordered interphase boundary rather than shearing the precipitate or leaving Orowan loops in the matrix around the precipitate. An absorbed dislocation increases the stress necessary for a second dislocation to pass the precipitate also by absorbing dislocation segments into the boundary. Replacing the precipitate with a void of identical size and shape decreases the critical passing stress and work hardening contribution while an artificially impenetrable Mg$_{17}$Al$_{12}$ precipitate increases both. These insights will help improve mesoscale models of hardening by incoherent particles.Comment: 13 pages with 9 figures and 2 tables. Supplementary materia

An \u3cem\u3eIn Vitro\u3c/em\u3e Spectroscopic Analysis to Determine the Chemical Composition of the Precipitate Formed by Mixing Sodium Hypochlorite and Chlorhexidine

Introduction—The purpose of this in vitro study was to determine the chemical composition of the precipitate formed by mixing sodium hypochlorite (NaOCl) and Chlorhexidine (CHX), and relative molecular weight of the components. Methods—Using commercially available chlorhexidine gluconate (CHXg), a 2% solution was formed and mixed in a 1:1 ratio with commercially available NaOCl producing a brown precipitate. The precipitate as well as a mixture of precipitate and pure chlorhexidine diacetate (CHXa) was then analyzed using 1D and 2D NMR spectroscopy. Results—The 1D and 2D NMR spectra were fully assigned, in terms of chemical shifts of all proton and carbon atoms in intact CHX. This permitted identification of CHX breakdown products with and without the aliphatic linker present, including lower molecular weight components of CHX that contained a para-substituted benzene that was not para-chloroaniline (PCA). Conclusions—Based on this in vitro study, the precipitate formed by NaOCl and CHX is composed of at least two separate molecules, all of which are smaller in size than CHX. Along with native CHX, the precipitate contains two chemical fragments derived from CHX, neither of which are PCA

Solvation agent for disulfide precipitates from inhibited glycol-water solutions

Small additions /0.01 percent or less/ of triethanoloamine sodium sulfite adduct to mercapto benzothiazole inhibited glycol water heat transfer solutions containing disulfide precipitate produce marked reduction in amount of precipitate. Adduct is useful as additive in glycol base antifreezes and coolants

An \u3cem\u3eIn Vitro\u3c/em\u3e Spectroscopic Analysis to Determine Whether Para-Chloroaniline Is Produced from Mixing Sodium Hypochlorite and Chlorhexidine

Introduction: The purpose of this in vitro study was to determine whether para-chloroaniline (PCA) is formed through the reaction of mixing sodium hypochlorite (NaOCl) and chlorhexidine (CHX). Methods: Initially, commercially available samples of chlorhexidine acetate (CHXa) and PCA were analyzed with 1H nuclear magnetic resonance (NMR) spectroscopy. Two solutions, NaOCl and CHXa, were warmed to 37ºC, and when mixed they produced a brown precipitate. This precipitate was separated in half, and pure PCA was added to 1 of the samples for comparison before they were each analyzed with 1H NMR spectroscopy. Results: The peaks in the 1H NMR spectra of CHXa and PCA were assigned to specific protons of the molecules, and the location of the aromatic peaks in the PCA spectrum defined the PCA doublet region. Although the spectrum of the precipitate alone resulted in a complex combination of peaks, on magnification there were no peaks in the PCA doublet region that were intense enough to be quantified. In the spectrum of the precipitate to which PCA was added, 2 peaks do appear in the PCA doublet region. Comparing this spectrum with that of precipitate alone, the peaks in the PCA doublet region are not visible before the addition of PCA. Conclusions: On the basis of this in vitro study, the reaction mixture of NaOCl and CHXa does not produce PCA at any measurable quantity, and further investigation is needed to determine the chemical composition of the brown precipitate

Ab initio Modelling of the Early Stages of Precipitation in Al-6000 Alloys

Age hardening induced by the formation of (semi)-coherent precipitate phases is crucial for the processing and final properties of the widely used Al-6000 alloys. Early stages of precipitation are particularly important from the fundamental and technological side, but are still far from being fully understood. Here, an analysis of the energetics of nanometric precipitates of the meta-stable $\beta''$ phases is performed, identifying the bulk, elastic strain and interface energies that contribute to the stability of a nucleating cluster. Results show that needle-shape precipitates are unstable to growth even at the smallest size $\beta''$ formula unit, i.e. there is no energy barrier to growth. The small differences between different compositions points toward the need for the study of possible precipitate/matrix interface reconstruction. A classical semi-quantitative nucleation theory approach including elastic strain energy captures the trends in precipitate energy versus size and composition. This validates the use of mesoscale models to assess stability and interactions of precipitates. Studies of smaller 3d clusters also show stability relative to the solid solution state, indicating that the early stages of precipitation may be diffusion-limited. Overall, these results demonstrate the important interplay among composition-dependent bulk, interface, and elastic strain energies in determining nanoscale precipitate stability and growth