arXiv subjects

John C. Mauro

Publications and source records attributed to John C. Mauro.

16 recordsLinked to original sources

arXiv2026

The Trachenko-Zaccone equation: nonlinear relaxation from glasses to complex systems

The Trachenko-Zaccone equation provides a compact nonlinear dynamical framework for describing non-Debye relaxation in disordered condensed matter. Originally developed to rationalize stretched- and compressed-exponential relaxation in liquids and glasses from the dynamics of interacting local relaxation events, the same equation has subsequently appeared in broader contexts, including polymer relaxation and nonlinear models of global population dynamics. This review retraces the conceptual development of the equation, with particular emphasis on its physical origin in Kostya Trachenko's feed-forward interaction mechanism, its mathematical structure, and its possible generalizations. We also include personal recollections of the work with Kostya Trachenko at Queen Mary University of London in August 2019, during which the equation emerged in essentially its present form. After reviewing applications to stress relaxation, glassy materials, polymer relaxation and population dynamics, we discuss future directions including time-dependent feedback parameters, coupled order parameters, heterogeneous and spatially resolved formulations, flux terms, network versions and stochastic extensions. The central theme of the review is that the Trachenko-Zaccone equation should be viewed not only as a model of glassy relaxation, but as a general nonlinear feedback equation with potential applications across complex systems.

cond-mat.dis-nn↗

arXiv2025

Topological Constraint Model of Alkaline Earth Vanadate Glasses

Topological constraint theory has enabled the successful prediction of glass properties over a wide range of compositions. In this study, a topological constraint model is constructed for alkaline earth vanadate glasses based on experimental data. The change in vanadate structural units from VO5 to VO4 was modeled as a function of alkaline earth content and related to thermal and mechanical properties. The model covers both high and low-temperature properties to probe the temperature dependence of constraint rigidity for each constituent of the glass network. The model is changed to describe anomalies in magnesium sites potentially implying that magnesium can form locally rigid structures. Furthermore, the traditional understanding of vanadate glass structure is compared to recent results concluding that the terminal oxygen must exist as a part of the VO4 units. Results for the model explain that bridging oxygen constraints are the main contributors to network rigidity in both low and high temperature regimes. Vanadate glass networks are highly connected even with the introduction of modifier species, which introduce their own bond constraints. Corroboration between experimental data and the topological constraint model illustrates the role of alkaline earth oxides in the glass network.

cond-mat.mtrl-sci↗

arXiv2023

Influence of Matrix Composition on Microstructural Yielding and Vickers Hardness in Phase Separated Glasses

The relationship between matrix phase composition and microstructure yielding in phase separated calcium aluminosilicate glasses is investigated. Varying the treatment temperature of a phase separated glass results in glasses with different microstructures and matrix compositions. The impact of matrix composition on hardness depends on the mode of microstructural deformation. In glasses that deform via the droplet-densification mechanism, decreasing the matrix silica content results in a decrease in hardness due to the weakest-link effect and greater amounts of incongruent yielding of the phases. This relationship may act as an additional source of the indentation size effect in phase separated glasses. In glasses that deform via droplet-coalescence, decreasing the matrix silica content results in increasing hardness due to increased coalescence of the droplet phase during yielding.

cond-mat.mtrl-sci↗

arXiv2023

Nanoindentation-induced evolution of atomic-level properties in silicate glass: Insights from molecular dynamics simulations

Indentation has been widely used for investigating the mechanical behavior of glasses. However, how the various microscopic properties (such as atomic structure and mechanics) of glass evolve from the immediate contact with the indenter to the far-field regions, and how these observables are correlated to each other remain largely unknown. Here, using large-scale molecular dynamics simulations, we investigate the response of a prototypical sodium silicate glass under shape contact load up to an indentation depth of 25 nm. Both the short- and intermediate-range structures are found to exhibit notable changes below the indent, indicating that indentation deformation induces a more disordered and heterogeneous network structure. In addition, we find that the indentation-induced changes of local properties all exhibit an exponential decaying behavior with increasing distance from the indent. Comparison of the characteristic decay lengths of these local properties indicates that the structural origins of shear flow and densification are the changes of the network modifier's coordination environment and the inter-tetrahedral connection, respectively. The decay of densification is considerably slower than that of shear strain, implying that the former might contribute more to the deformation at the far-field regions. Our findings not only contribute to an atomistic understanding of the indentation response of silicate glasses but also pave the way towards rational design of damage-resistant glassy materials.

cond-mat.dis-nn↗

arXiv2022

Modern Definition of Bioactive Glasses and Glass-Ceramics

Bioactive glasses (BGs) and glass-ceramics (BGCs) have become a diverse family of materials being applied for treatment of many medical conditions. The traditional understanding of bioactive glasses and glass-ceramics pins them to bone-bonding capability without considering the other fields where they excel, such as soft tissue repair. We attempt to provide an updated definition of BGs and BGCs by comparing their structure, processing, and properties to those of other biomaterials. The proposed modern definition allows for consideration of all applications where the BGs and BGCs are currently used in the clinic and where the future of these promising biomaterials will grow. The new proposed definition of a bioactive glass is "a non-equilibrium, non-crystalline material that has been designed to induce specific biological activity". The proposed definition of a bioactive glass-ceramic is "an inorganic, non-metallic material that contains at least one crystalline phase within a glassy matrix and has been designed to induce specific biological activity." BGs and BGCs can bond to bone and soft tissues or contribute to their regeneration. They can deliver a specified concentration of inorganic therapeutic ions, heat for magnetic-induced hyperthermia or laser-induced phototherapy, radiation for brachytherapy, and drug delivery to combat pathogens and cancers.

cond-mat.soft↗

arXiv2021

Viscosity of Silica and Doped Silica Melts: Evidence for a Crossover Temperature

Silica is known as the archetypal strong liquid, exhibiting an Arrhenius viscosity curve with a high glass transition temperature and constant activation energy. However, given the ideally isostatic nature of the silica network, the presence of even a small concentration of defects can lead to a significant decrease in both the glass transition temperature and activation energy for viscous flow. To understand the impact of trace level dopants on the viscosity of silica, we measure the viscosity-temperature curves for seven silica glass samples having different impurities, including four natural and three synthetic samples. Depending on the type of dopant, the glass transition temperature can vary by nearly 300 K. A common crossover is found for all viscosity curves around ~2200-2500 K, which we attribute to a change of the transport mechanism in the melt from being dominated by intrinsic defects at high temperature to dopant-induced defects at low temperatures.

cond-mat.mtrl-sci↗

arXiv2020

Ion Exchange in Silicate Glasses: Physics of Ion Concentration, Residual Stress, and Refractive Index Profiles

A systematic review of main physical effects generated by ion exchange in silicate glasses is presented. Ion concentration distributions, residual stress profiles, and refractive index effects are discussed with particular attention on the physical and mathematical underpinnings of the ion exchange process. The study has the purpose of presenting a scientific foundation to enable future developments in the field. In this respect, the objective of this article is more educational than to present new research results. Appendixes are included to consider the detail of some specific topics without disrupting the continuity of the overall discussion. Despite the review approach of this study, some original topics are included, such as the concentration distribution with variable boundary conditions and residual stress profile with anomalies due to different relaxation mechanisms, viz., either isochoric and non-isochoric and stress driven or free energy driven. The time scale of the different relaxation mechanisms results, for some specific glass chemical compositions, in the appearance of a subsurface compression maximum progressively moving apart from glass surface and eventually turning in a reversal from compression into tensile state upon prolonged ion exchange processes. Finally, a broad discussion on optical effects induced by ion exchange is presented, paying particular attention to the possibility of experimental determination of residual stress profile.

cond-mat.mtrl-sci↗

arXiv2018

Temperature-Modulated Differential Scanning Calorimetry Analysis of High-Temperature Silicate Glasses

Differential scanning calorimetry (DSC) is one of the most versatile probes for silicate glasses, allowing determination of, e.g., transition temperatures (glass, crystallization, melting) and the temperature dependence of heat capacity. However, complications arise for glasses featuring overlapping transitions and low sensitivity, e.g., arising from SiO2-rich compositions with small change in heat capacity during glass transition or the low sensitivity of thermocouples at high temperature. These challenges might be overcome using temperature-modulated DSC (TM-DSC), which enables separation of overlapping signals and improved sensitivity at the expense of increased measurement duration.

cond-mat.mtrl-sci↗

arXiv2018

Statistical Mechanics of Topological Fluctuations in Glass-Forming Liquids

All liquids are topologically disordered materials; however, the degree of disorder can vary as a result of internal fluctuations in structure and topology. These fluctuations depend on both the composition and temperature of the system. Most prior work has considered the mean values of liquid or glass properties, such as the average number of topological degrees of freedom per atom; however, the localized fluctuations in properties also play a key role in governing the macroscopic characteristics of any glass-forming system. This paper proposes a generalized approach for modeling topological fluctuations in glass-forming liquids by linking the statistical mechanics of the disordered structure to topological constraint theory. In doing so we introduce the contributions of localized fluctuations into the calculation of the topological degrees of freedoms in the network. With this approach the full distribution of properties in the disordered network can be calculated as an arbitrary function of composition, temperature, and thermal history (for the nonequilibrium glassy state). The scope of this current investigation focuses on describing topological fluctuations in liquids, concentrating on composition and temperature effects.

cond-mat.stat-mech↗

arXiv2018

A New Transferable Interatomic Potential for Molecular Dynamics Simulations of Borosilicate Glasses

Borosilicate glasses are traditionally challenging to model using atomic scale simulations due to the composition and thermal history dependence of the coordination state of B atoms. Here, we report a new empirical interatomic potential that shows a good transferability over a wide range of borosilicate glasses--ranging from pure silicate to pure borate end members--while relying on a simple formulation and a constant set of energy parameters. In particular, we show that our new potential accurately predicts the compositional dependence of the average coordination number of boron atoms, glass density, overall short-range and medium-range order structure, and shear viscosity values for several borosilicate glasses and liquids. This suggests that our new potential could be used to gain new insights into the structure of a variety of advanced borosilicate glasses to help elucidate composition-structure-property relationships--including in complex nuclear waste immobilization glasses.

cond-mat.dis-nn↗

arXiv2018

On the Prony Series Representation of Stretched Exponential Relaxation

Stretched exponential relaxation is a ubiquitous feature of homogeneous glasses. The stretched exponential decay function can be derived from the diffusion-trap model, which predicts certain critical values of the fractional stretching exponent. In practical implementations of glass relaxation models, it is computationally convenient to represent the stretched exponential function as a Prony series of simple exponentials. Here, we perform a comprehensive mathematical analysis of the Prony series approximation of the stretched exponential relaxation, including optimized coefficients for certain critical values of the exponent. The fitting quality of the Prony series is analyzed as a function of the number of terms in the series. With a sufficient number of terms, the Prony series can accurately capture the time evolution of the stretched exponential function, including its "fat tail" at long times. However, it is unable to capture the divergence of the first-derivative of the stretched exponential function in the limit of zero time. We also present a frequency-domain analysis of the Prony series representation of the stretched exponential function and discuss its physical implications for the modeling of glass relaxation behavior.

cond-mat.soft↗

arXiv2018

Rebuttal to Schmelzer and Tropin: Glass Transition, Crystallization of Glass-Forming Melts, and Entropy

In a recent article, Schmelzer and Tropin [Entropy 20 [2] 103 (2018)] presented an unfounded, confusing critique of several aspects of modern glass science. Relying on pre-Socratic Greek philosophy and state-of-the-art scientific understanding from the 1920s-1930s, Schmelzer and Tropin propagate an antiquated view of glass physics that is at odds with well-accepted knowledge in the field from both theory and experiments conducted in the post-World War II era. The objective of this short letter is to elucidate and extinguish their critique. This rebuttal is directed to our colleagues and especially to students who might otherwise become confused.

cond-mat.mtrl-sci↗

arXiv2018

Workplace Accidents and Self-Organized Criticality

The occurrence of workplace accidents is described within the context of self-organized criticality, a theory from statistical physics that governs a wide range of phenomena across physics, biology, geosciences, economics, and the social sciences. Workplace accident data from the U.S. Bureau of Labor Statistics reveal a power-law relationship between the number of accidents and their severity as measured by the number of days lost from work. This power-law scaling is indicative of workplace accidents being governed by self-organized criticality, suggesting that nearly all workplace accidents have a common underlying cause, independent of their severity. Such power-law scaling is found for all labor categories documented by the U.S. Bureau of Labor Statistics. Our results provide scientific support for the Heinrich accident triangle, with the practical implication that suppressing the rate of severe accidents requires changing the attitude toward workplace safety in general. By creating a culture that values safety, empowers individuals, and strives to continuously improve, accident rates can be suppressed across the full range of severities.

physics.soc-ph↗

arXiv2018

Stretched Exponential Relaxation of Glasses: Origin of the Mixed Alkali Effect

Although it is indeed commonly believed that, as frozen supercooled liquids, glasses should continue to flow over the years (e.g., in the case of the stained-glass windows of medieval cathedrals), the dramatic increase of their viscosity below the glass transition temperature suggests, on the contrary, that their relaxation time is on the order of 10$^{32}$ years at room temperature. However, a recent study conducted by Mauro et al. reported the intriguing dynamics of the relaxation of a commercial Corning Gorilla Glass at room temperature, over 1.5 years. Here, we report a novel atomistic simulation method allowing us to directly access the long-term (years) dynamics of glass relaxation at room temperature. Based on the simulation of a series of mixed alkali silicate glasses, we demonstrate that room-temperature relaxation is a direct consequence of the mixed alkali effect. Although both volume and energy feature a stretched exponential relaxation, our results reveal a bifurcation of the stretching exponents, with $β$ = 3/5 and 3/7 for energy and volume relaxation, respectively. Relaxation is found to occur through the diffusion of local stressed structural instabilities inside the atomic network, which anneal each other when a compressed atomic unit meets one that is under tension. The driving force for such diffusion-trap relaxation mechanism is found to be at a maximum when the concentrations of each alkali atom equal each other, which arises from a balance between the concentration of each alkali atom and the magnitude of the local stress that they undergo.

cond-mat.dis-nn↗

arXiv2017

Cooling-Rate Effects in Sodium Silicate Glasses: Bridging the Gap between Molecular Dynamics Simulations and Experiments

Although molecular dynamics (MD) simulations are commonly used to predict the structure and properties of glasses, they are intrinsically limited to short time scales, necessitating the use of fast cooling rates. It is therefore challenging to compare results from MD simulations to experimental results for glasses cooled on typical laboratory time scales. Based on MD simulations of a sodium silicate glass with varying cooling rate (from 0.01 to 100 K/ps), here we show that thermal history primarily affects the medium-range order structure, while the short-range order is largely unaffected over the range of cooling rates simulated. This results in a decoupling between the enthalpy and volume relaxation functions, where the enthalpy quickly plateaus as the cooling rate decreases, whereas density exhibits a slower relaxation. Finally, we demonstrate that the outcomes of MD simulations can be meaningfully compared to experimental values if properly extrapolated to slower cooling rates.

cond-mat.mtrl-sci↗

arXiv2015

Nano-Ductility in Silicate Glasses is Driven by Topological Heterogeneity

The existence of nanoscale ductility during the fracture of silicate glasses remains controversial. Here, based on molecular dynamics simulations coupled with topological constraint theory, we show that nano-ductility arises from the spatial heterogeneity of the atomic network's rigidity. Specifically, we report that localized floppy modes of deformation in under-constrained regions of the glass enable plastic deformations of the network, resulting in permanent change in bond configurations. Ultimately, these heterogeneous plastic events percolate, thereby resulting in a non-brittle mode of fracture. This suggests that nano-ductility is intrinsic to multi-component silicate glasses having nanoscale heterogeneities.

cond-mat.mtrl-sci↗