152 research outputs found
Stretched Exponential Relaxation of Glasses at Low Temperature
The question of whether glass continues to relax at low temperature is of
fundamental and practical interest. Here, we report a novel atomistic
simulation method allowing us to directly access the long-term dynamics of
glass relaxation at room temperature. We find that the potential energy
relaxation follows a stretched exponential decay, with a stretching exponent
, as predicted by Phillips' diffusion-trap model. Interestingly,
volume relaxation is also found. However, it is not correlated to the energy
relaxation, but is rather a manifestation of the mixed alkali effect
Direct observation of pitting corrosion evolutions on carbon steel surfaces at the nano-to-micro- scales.
The Cl--induced corrosion of metals and alloys is of relevance to a wide range of engineered materials, structures, and systems. Because of the challenges in studying pitting corrosion in a quantitative and statistically significant manner, its kinetics remain poorly understood. Herein, by direct, nano- to micro-scale observations using vertical scanning interferometry (VSI), we examine the temporal evolution of pitting corrosion on AISI 1045 carbon steel over large surface areas in Cl--free, and Cl--enriched solutions. Special focus is paid to examine the nucleation and growth of pits, and the associated formation of roughened regions on steel surfaces. By statistical analysis of hundreds of individual pits, three stages of pitting corrosion, namely, induction, propagation, and saturation, are quantitatively distinguished. By quantifying the kinetics of these processes, we contextualize our current understanding of electrochemical corrosion within a framework that considers spatial dynamics and morphology evolutions. In the presence of Cl- ions, corrosion is highly accelerated due to multiple autocatalytic factors including destabilization of protective surface oxide films and preservation of aggressive microenvironments within the pits, both of which promote continued pit nucleation and growth. These findings offer new insights into predicting and modeling steel corrosion processes in mid-pH aqueous environments
Direct Experimental Evidence for Differing Reactivity Alterations of Minerals following Irradiation: The Case of Calcite and Quartz
Concrete, a mixture formed by mixing cement, water, and fine and coarse
mineral aggregates is used in the construction of nuclear power plants (NPPs),
e.g., to construct the reactor cavity concrete that encases the reactor
pressure vessel, etc. In such environments, concrete may be exposed to
radiation (e.g., neutrons) emanating from the reactor core. Until recently,
concrete has been assumed relatively immune to radiation exposure. Direct
evidence acquired on Ar-ion irradiated calcite and quartz indicates, on the
contrary, that, such minerals, which constitute aggregates in concrete, may be
significantly altered by irradiation. Specifically, while quartz undergoes
disordering of its atomic structure resulting in a near complete lack of
periodicity, i.e., similar to glassy silica, calcite only experiences random
rotations, and distortions of its carbonate groups. As a result, irradiated
quartz shows a reduction in density of around 15%, and an increase in chemical
reactivity, described by its dissolution rate, similar to a glassy silica;
i.e., an increase of around 3 orders of magnitude. Calcite however, shows
little change in dissolution rates - although its density noted to reduce by
around 9%. These differences are correlated with the nature of bonds in these
minerals, i.e., being dominantly ionic or covalent, and the rigidity of the
mineral's atomic network that is characterized by the number of topological
constraints (n) that are imposed on the atoms in the network. The outcomes
are discussed within the context of the durability of concrete structural
elements formed with calcitic/quartzitic aggregates in nuclear power plants
C-(N)-S-H and N-A-S-H gels: Compositions and solubility data at 25°C and 50°C
Abstract Calcium silicate hydrates containing sodium [C–(N)–S–H], and sodium aluminosilicate hydrates [N–A–S–H] are the dominant reaction products that are formed following reaction between a solid aluminosilicate precursor (eg, slags, fly ash, metakaolin) and an alkaline activation agent (eg NaOH) in the presence of water. To gain insights into the thermochemical properties of such compounds, C–(N)– S–H and N–A–S–H gels were synthesized with compositions: 0.8≤Ca/Si≤1.2 for the former, and 0.25≤Al/Si≤0.50 (atomic units) for the latter. The gels were characterized using thermogravimetric analysis (TGA), scanning electron microscopy with energydispersive X-ray microanalysis (SEM-EDS), and X-ray diffraction (XRD). The solubility products (KS0) of the gels were established at 25°C and 50°C. Selfconsistent solubility data of this nature are key inputs required for calculation of mass and volume balances in alkali-activated binders (AABs), and to determine the impacts of the precursor chemistry on the hydrated phase distributions; in which, C–(N)–S–H and N–A–S–H compounds dominate the hydrated phase assemblages.
KEYWORDS calcium silicate hydrate, cements, geopolymers, solubility, thermodynamic
Microstructure-guided numerical simulations to predict the thermal performance of a hierarchical cement-based composite material
This paper presents a microstructure-guided numerical homogenization technique to predict the effective thermal conductivity of a hierarchical cement-based material containing phase change material (PCM)-impregnated lightweight aggregates (LWA). Porous inclusions such as LWAs embedded in a cementitious matrix are filled with multiple fluid phases including PCM to obtain desirable thermal properties for building and infrastructure applications. Simulations are carried out on realistic three-dimensional microstructures generated using pore structure information. An inverse analysis procedure is used to extract the intrinsic thermal properties of those microstructural components for which data is not available. The homogenized heat flux is predicted for an imposed temperature gradient from which the effective composite thermal conductivity is computed. The simulated effective composite thermal conductivities are found to correlate very well with experimental measurements for a family of LWA-PCM composites considered in the paper. Comparisons with commonly used analytical homogenization models show that the microstructure-guided simulation approach provides superior results for composites exhibiting large property contrast between phases. By linking the microstructure and thermal properties of hierarchical materials, an efficient framework is available for optimizing the material design to improve thermal efficiency of a wide variety of heterogeneous materials
Segregation of Network Modifiers in Borosilicate Glasses:Insights from a New Transferable Potential
- …