Determination of the structure of lithium niobosilicate glasses by molecular dynamics simulation with a new Nb-O potential
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99 GENERAL AND MISCELLANEOUS↗
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Tough and circular glass fiber composites via a tailored dynamic boronic ester interface
Glass fiber reinforced polymer (GFRP) composites are valued for their strength and cost-effectiveness. However, traditional GFRPs often face challenges for end-of-life recycling due to their non-depolymerizable thermoset matrices, and long-term performance due to inadequate interfacial adhesion, which can lead to fiber–matrix delamination. Here, in this work, we have designed dynamic fiber–matrix interfaces to allow tough and closed-loop recyclable GFRPs by utilizing a vitrimer, derived from upcycled polystyrene-b-poly(ethylene-co-butylene)-b-polystyrene (SEBS) with boronic ester (S-Bpin) and amine-based diol crosslinker. The boronic ester groups in S-Bpin form dynamic covalent bonds with the naturally present hydroxyl groups on the unsized GF surface, which eliminates the need for fiber sizing and enables facile closed-loop recyclability of both the fibers and the vitrimer matrix. The resulting strong fiber–matrix interface, depicted by the Raman mapping, leads to a 552% increase in-plane shear toughness (6.2 ± 0.3 MJ m -3 ) and 27% ultimate tensile strength (361 ± 89.2 MPa) compared to those of the conventional epoxy-based matrix (0.95 ± 0.05 MJ m -3 and 264 ± 59.7 MPa, respectively). The network rearrangement through dynamic boronic ester exchange enables fast thermoformability and repairability of micro-cracks at elevated temperatures. Additionally, both the matrix and composite demonstrate strong adhesion to various surfaces including steel and glasses exhibiting ≥6 MPa lap shear strength, which expands their suitability for diverse industrial applications. The readily created dynamic interface between boronic ester functionalized vitrimer and neat GFs presents a promising strategy for developing closed-loop recyclable, multifunctional structural materials, offering a sustainable alternative to non-recyclable thermoset GFRPs and contributes to a circular economy in composite materials.
36 MATERIALS SCIENCE↗
Anomalous fast atomic dynamics in bulk metallic glasses
It is believed that the strong glass formers tend to be dense packing and have rather slow atomic dynamics. Here, we report that the anomalous fast atomic dynamics exist in an Au 55 Cu 20 Ag 5 Si 20 metallic glass (MG) with good glass forming ability (GFA) by combining X-ray photon correlation spectroscopy measurements with ab initio molecular dynamics simulations. The fast dynamics are mainly originated from the increased mobility of Cu atoms by Ag addition. Ag atoms are inclined to locate at Cu-centered <0, 2, 8, 1> motifs, which slow or accelerate the dynamics of shell Cu atoms, depending on whether Ag atoms appear at the first shells or not, leading to the formation of structural heterogeneity at the atomic level. The results enrich the understanding of atomic dynamics in Cue-Ag-containing MGs and will trigger more studies on the dynamics-GFA relationship in MGs.
74 ATOMIC AND MOLECULAR PHYSICS↗
Static and dynamic fatigue behavior of glass filament-wound pressure vessels at ambient and cryogenic temperatures
Static and dynamic fatigue behavior of glass filament-wound plastic pressure vessels at ambient and cryogenic temperatures
Hanson, M. P.↗
Predicting the Dissolution Rate of Borosilicate Glasses using QSPR analysis based on molecular dynamics simulations
Quantitative Structure Property Relationship (QSPR) analysis based on molecular dynamics (MD) simulations is a promising approach for establishing the composition-property relationships of glass and other materials with complex structures. A series of 20 borosilicate and boroaluminosilicate glasses have been modeled by using MD simulations with recently developed effective potentials. Short- and medium-range structures of these glasses were analyzed and, based on these structural information, QSPR analysis of the initial dissolution rate (r0) was made and compared with measured r0 at 90°C and pH 9 using various structural descriptors such as percentage of bridging oxygen species, network connectivity and average ring size. The structural descriptors, Fnet, containing energetic information such as single bond strength and other structural information were also used. It was found that overall network connectivity, average ring size and Fnet give reasonable predictions of the r0 of studied glasses, given the conditions that the glasses are homogeneous and dissolve congruently. Modifying glass compositions to account preferential release of modifiers gives a better prediction for incongruently dissolving glasses. The results were compared with our recent work of predicting glass dissolution behavior from compositions using the topological-constraints-based models.
Du, Jincheng↗
Dynamic fatigue of a lithia-alumina-silica glass-ceramic
A dynamic fatigue study was performed on a Li2O-Al2O3-SiO2 glass-ceramic in order to assess its susceptibility to delayed failure. Fracture mechanics techniques were used to analyze the results for the purpose of making lifetime predictions for optical elements made from this material. The material has reasonably good resistance (N = 20) to stress corrosion in ambient conditions. Analysis also indicated the elements should survive applied stresses incurred during grinding and polishing operations.
Tucker, Dennis S.↗
Mechanical properties, failure mechanisms, and scaling laws of bicontinuous nanoporous metallic glasses
Molecular dynamics simulations are employed to study the mechanical properties of nanoporous Cu x Zr 1-x metallic glasses (MGs) with five different compositions, x = 0.28, 0.36, 0.50, 0.64, and 0.72, and porosity in the range 0.1 < Φ < 0.7. Results from tensile loading simulations indicate a strong dependence of Young's modulus, E, and Ultimate Tensile Strength (UTS) on porosity and composition. By increasing the porosity from Φ = 0.1 to Φ = 0.7, the topology of the nanoporous MG shifts from closed cell to open-cell bicontinuous. The change in nanoporous topology enables a brittle-to-ductile transition in deformation and failure mechanisms from a single critical shear band to necking and rupture of ligaments. Genetic Programming (GP) is employed to find scaling laws for E and UTS as a function of porosity and composition. Here, a comparison of the GP-derived scaling laws against existing relationships shows that the GP method is able to uncover expressions that can predict accurately both the values of E and UTS in the whole range of porosity and compositions considered.
36 MATERIALS SCIENCE↗
Self-Consistent Theory for Structural Relaxation, Dynamic Bond Exchange Times, and the Glass Transition in Polymeric Vitrimers
Here, we formulate a statistical mechanical theory for how dynamic bond exchange influences the activated hopping-driven relaxation of Kuhn segments in dynamically cross-linked networks or vitrimers over a wide range of temperatures and cross-link densities. The key new methodological aspect is to address in a self-consistent manner the dynamic consequences of bond exchange on the Kuhn segmental alpha relaxation, and vice versa. The predicted temperature dependence of the segmental alpha time of vitrimers at high temperatures remains the same as that of permanent networks, but at lower temperatures, a significant acceleration of relaxation occurs due to bond exchanges. From a mechanistic perspective, the vitrimer local cage barrier is very weakly affected by bond exchange, while the collective elastic barrier contribution decreases significantly in the deeply supercooled regime. The vitrimer glass transition temperature is predicted to grow linearly with the square root of the cross-link density, as previously found for permanent networks. Material-specific chemical effects such as cross-linker size relative to that of the normal Kuhn segment or special attraction of a cross-linker with polymers are crudely considered based on model calculations. The theory is quantitatively applied to recent experiments on dry ethylene vitrimers. Good agreements are found including that the bond exchange time follows an Arrhenius law at high enough temperatures but upward non-Arrhenius deviations emerge in the deeply supercooled regime, and a collapsed master curve of the segment alpha time exists over a wide range of cross-link densities and temperatures. Possible extensions to treat dynamic heterogeneity effects and penetrant transport in vitrimers are briefly discussed.
chemical calculations↗
Dynamic fatigue of a machinable glass-ceramic
To assess the stress corrosion susceptibility of a machinable glass-ceramic, its dynamic fatigue behavior was investigated by measuring its strength as a function of stress rate. Fracture mechanics techniques were used to analyse the results for the purpose of making lifetime predictions for components of this material. This material was concluded to have only moderate resistance to stress in ambient conditions. The effects of specimen size on strength were assessed for the material used in this study: it was concluded that the Weibull edge-flaw scaling law adequately describes the observed strength-size relationship.
Smyth, K. K.↗
Dynamic fatigue of a machinable glass-ceramic
To assess the stress-corrosion susceptibility of a machinable glass-ceramic, its dynamic fatigue behavior was investigated by measuring its strength as a function of stress rate. Fracture mechanics techniques were used to analyze the results for the purpose of making lifetime predictions for components of this material. This material was concluded to have only moderate resistance (N = 30) to stress corrosion in ambient conditions. The effects of specimen size on strength were assessed for the material used in this study; it was concluded that the Weibull edge-flaw scaling law adequately describes the observed strength-size relation.
Smyth, K. K.↗
A comparative study of the effectiveness of empirical potentials for molecular dynamics simulations of borosilicate glasses
Despite their practical importance, atomistic modeling of B 2 O 3 containing glasses have been challenging due to the lack of reliable empirical potentials. Fortunately, a few recent developments have shown promises to simulate these glasses where the boron coordination has complex and non-linear dependence on glass composition. This work aims to provide an evaluation of the effectiveness of three recently developed potentials by a systematic study of a series (~20) of sodium borosilicate glasses with constant K (ratio of [SiO 2 ]/[B 2 O 3 ]) =2 and varying R (ratio of [Na 2 O]/[B 2 O 3 ] ranging from 0.1 to 4) values and several sodium boroaluminosilicate glasses. A comparative assessment was established on the basis of the short- and medium-range structure features, such as boron N 4 values, total correlation functions, bond angle distribution, oxygen speciation, and mechanical properties using experimental or well-established models as criteria. Furthermore, this work provides insights on the choices of empirical potentials for MD simulations of borosilicate glasses and gives directions of future potential development and refining.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Dynamic Fatigue of ULE Glass
Ultra Low Expansion (ULE) glass is used in a number of applications which require a low thermal expansion coefficient. One such application is telescope mirror elements. An allowable stress can be calculated for this material based upon modulus of rupture data; however, this does not take into account the problem of delayed failure. Delayed failure, due to stress corrosion can significantly shorten the lifetime of a glass article. Knowledge of the factors governing the rate of subcritical flaw growth in a given environment enables the development of relations between lifetime, applied stress and failure probability for the material under study. Dynamic fatigue is one method of obtaining the necessary information to develop these relationships. In this study, the dynamic fatigue method was used to construct time-to-failure diagrams for both 230/270 ground and optically polished samples. The grinding and polishing process reduces the surface flaw size and subsurface damage, and relieves residual stress by removing materials with successively smaller grinding media. This resulted in an increase in the strength of the optic during the grinding and polishing sequence. There was also an increase in the lifetime due to grinding and polishing. It was found that using the fatigue parameters determined from the 230/270 grit surface are not significantly different from the optically polished values. Although the lower bound of the polished samples is more conservative, neither time-to-failure curves lie beyond the upper or lower bound of the confidence limits. Therefore, designers preferring conservative limits could use samples without residual stress present (polished samples) to determine the fatigue parameters and inert Weibull parameters from samples with the service condition surface, to determine time-to-failure of the optical element.
Tucker, Dennis S.↗
Cost Effective Electrochromic Glazing Repositioning For Insulating Glass & Secondary Windows
This project addressed both technical and economic objectives toward significantly increasing the availability of ElectroChromic (EC) dynamic architectural glass at reduced cost. In contrast to the prevailing industry location of the EC device layer on the exterior light of an Insulating Glass (IG) unit, Project Objectives assessed the feasibility of a) repositioning the device layer midway between two IG panes to configure triple glazing, and b) independently framed to enable positioning to the building interior independent of the original glass configured as a dynamic secondary window. Parallel research complementing both EC-IG and EC-WinSert configurations addressed integral Photo Voltaic, and ceiling mounted “broadcast” power to circumvent the significant onsite electrical con tracting normally associated with the installation of commercial EC glazing.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Static and dynamic fatigue behavior of glass filament-wound pressure vessels at ambient and cryogenic temperatures.
Investigation of the pressure load carrying capacity and fatigue strength of filament-wound glass-reinforced plastic pressure vessels subjected to static and cyclic loading at ambient and cryogenic (liquid nitrogen) temperature environments. The results indicate that the static fatigue problem is not critical at cryogenic temperatures. Under static loading at liquid nitrogen temperature, a reinforced plastic cylinder sustained pressurization for 88 days without failure at about 90% of the single cycle burst strength. At ambient temperature, the static life at 90% of the burst strength was about 7 min. Under cyclic loading in liquid nitrogen, no failure resulted after 1509 cycles at 55% of the single cycle burst strength. Under the same cyclic loading at ambient temperature, the test results would predict failure in the reinforced plastic. The results of similar tests upon adhesively bonded polyimide aluminum-foil lined cylinders are also reviewed.-
Hanson, M. P.↗
Gamma radiation effects on the dynamic fatigue measurements of glass discs
Circular specimens of low iron soda lime silicate glass were blasted with grit after having a circular notch etched into their centers. After separation into two groups, one group was exposed to gamma radiation. The fracture strengths of all samples were then tested by the biaxial technique, i.e., specimens were balanced on three balls and loaded in the center by a piston. The irradiated samples had received a 140,000 Gy dose from a Co-60 source. An enhanced interaction between the ambient moisture and the grit-blasted central notch was observed in the irradiated samples, which displayed accelerated corrosion.
Ananaba, T. O. J.↗