The frequency and temperature dependence of the dielectric constant and the electrical conductivity of the transparent glasses in the composition Li2O-3B2O3 (LBO) were investigated in the 100 Hz- 10 MHz frequency range. The dielectric constant and the loss in the low frequency regime were electrode material dependent. Dielectric and electrical relaxations were respectively analyzed using the Cole-Cole and electric modulus formalisms. The dielectric relaxation mechanism was discussed in the framework of electrode and charge carrier (hopping of the ions) related polarization using generalized Cole-Cole expression. The frequency dependent electrical conductivity was rationalized using Jonscher's power law. The activation energy associated with the dc conductivity was 0.80 \pm 0.02 eV, which was ascribed to the motion of Li+ ions in the glass matrix. The activation energy associated with dielectric relaxation was almost equal to that of the dc conductivity, indicating that the same species took part in both the processes. Temperature dependent behavior of the frequency exponent (n) suggested that the correlated barrier hopping model was the most apposite to rationalize the electrical transport phenomenon in Li2O-3B2O3 glasses. These glasses on heating at 933 K/10h resulted in the known non-linear optical phase LiB3O5.
We show that the experimentally observed behavior of thermal conductivity of dielectric glasses over a wide temperature range can be explained by a combination of two scattering processes. The first one comes from the phonon scattering due to biaxial dipoles of wedge disclinations while the second one is the Rayleigh type scattering. The results obtained support the cluster picture suggested earlier for glassy materials.
Dielectric permittivity and Second Harmonic Generation (SHG) studies in the field-cooled mode show a linear dependence of dielectric stiffness (inverse dielectric permittivity) on dc bias in PMN-PT crystals and SHG intensity in KTaO$_{3}$:Li at small Li concentrations. We explain this unusual result in the framework of a theory of transverse, hydrodynamic-type, instability of local polarization.
Electrical conduction and relaxation phenomena in bismuth borate glasses in the composition 2Bi2O3-B2O3 (Bi4B2O9) were investigated. Dielectric studies carried out on these glasses revealed near constant loss (NCL) response in the 1 kHz to 1MHz frequency range at moderately high temperatures (300-450K) associated with relatively low loss (D=0.006) and high dielectric constant (εr'=37) at 1kHz,300K. The variation in AC conductivity with temperature at different frequencies showed a cross over from NCL response characterized by local ion vibration within the potential well to universal Joncher's…
X-ray powder diffraction (XRD) along with differential thermal analysis (DTA) carried out on the as-quenched samples in the 3BaO-3TiO2-B2O3 system confirmed their amorphous and glassy nature, respectively. The dielectric constants in the 1 kHz-1 MHz frequency range were measured as a function of temperature (323-748 K). The dielectric constant and loss were found to be frequency independent in the 323-473 K temperature range. The dielectric behavior was consistent with the universal dielectric response (UDR). The temperature coefficient of dielectric constant was estimated using Havinga's form…
The glasses in the system (100-x)TeO2-xCaCu3Ti4O12, (x=0.25 to 3 mol %) were fabricated. The color varied from olive green to brown as the CaCu3Ti4O12 (CCTO) content increased in TeO2 matrix. The X-ray powder diffraction and differential scanning calorimetric analyses that were carried out on the as-quenched samples confirmed their amorphous and glassy nature respectively. The dielectric constant and loss in the 100 Hz-1MHz frequency range were monitored as a function of temperature (50-400oC). The dielectric constant and the loss (D) increased as the CCTO content increased in TeO2 at all the …
The frequency and temperature dependence of the dielectric constant and the electrical conductivity of the transparent glasses in the composition 0.5Cs2O-0.5Li2O-3B2O3 (CLBO) were investigated in the 100 Hz - 10 MHz frequency range. The dielectric constant for the as-quenched glass increased with increasing temperature, exhibiting anomalies in the vicinity of the glass transition and crystallization temperatures. The temperature coefficient of dielectric constant was estimated (35 \pm 2 ppm.K-1) using Havinga's formula. The dielectric loss at 313 K is 0.005 \pm 0.0005 at all the frequencies un…
The frequency and temperature dependence of the dielectric constant, electric modulus and electrical conductivity of the transparent glasses in the composition 0.5Li2O-0.5Na2O-2B2O3 (LNBO) were investigated in the 100 Hz - 10 MHz frequency range. The dielectric data have been analyzed using Cole-Cole equation with an addition of the conductivity term. The electrical conductivity was found to be obeying Jonscher's universal law. The dielectric constant and the loss for the as-quenched glasses increased with increasing temperature, exhibiting anomalies in the vicinity of the glass transition and…
Optical properties of a series of Gd2O3 doped sodium zinc tellurite [xGd2O3-(0.8-x) TeO2-0.1Na2O-0.1ZnO] glasses prepared by conventional melt quenching method have been studied. UV-Vis spectrophotometer was used in the integrating sphere mode at room temperature to study the effect of Gd2O3 doping on the optical band gap, refractive index, dielectric constant and susceptibility within the wavelength range from 230-800 nm. Density is measured using Archimedes principle for the calculation of molar volume, molar refraction, polarizability and metallization criterion of the glasses.
We compute the dielectric response of glasses starting from a microscopic system-bath Hamiltonian of the Zwanzig-Caldeira-Leggett type and using an ansatz from kinetic theory for the memory function in the resulting Generalized Langevin Equation. The resulting framework requires the knowledge of the vibrational density of states (DOS) as input, that we take from numerical evaluation of a marginally-stable harmonic disordered lattice, featuring a strong boson peak (excess of soft modes over Debye $\simω_{p}^{2}$ law). The dielectric function calculated based on this ansatz is compared with expe…
Transparent glasses in the system 0.5Li2O-0.5M2O-2B2O3 (M=Li, Na and K) were fabricated via the conventional melt quenching technique. Amorphous and glassy nature of the samples were confirmed via the X-ray powder diffraction and the differential scanning calorimetry, respectively. The frequency and temperature dependent characteristics of the dielectric relaxation and the electrical conductivity were investigated in the 100 Hz - 10 MHz frequency range. The imaginary part of the electric modulus spectra was modeled using an approximate solution of Kohrausch-Williams-Watts relation. The stretch…
Transparent glasses in the system 3BaO-3TiO2-B2O3 (BTBO) were fabricated via the conventional melt-quenching technique. The as-quenched samples were confirmed to be glassy by differential thermal analysis (DTA) technique. The thermal parameters were evaluated using non-isothermal DTA experiments. Kauzmann temperature was found to be 759 K based on heating rate dependent glass transition and crystallization temperatures. Theoretical relation for temperature dependent viscosity was proposed for these glasses and glass-ceramics.
Here we show that a new class of glasses composed of heavy metal oxides involving transition metals (V$_\text {2}$O$_\text{}$5-TeO$_\text{2}$), can surprisingly be designed from very basic tools using topology and rigidity of their underlying molecular networks. When investigated as a function of composition, such glasses display abrupt changes in network packing and enthalpy of relaxation at Tg, underscoring presence of flexible to rigid elastic phase transitions. We find that these elastic phases are fully consistent with polaronic nature of electronic conductivity at high V$_\text{2}$O$_\te…
Er-doped phosphate glasses were fabricated by melt-quenching technique. The changes in their thermal, structural and luminescence properties with the addition of Al2O3, TiO2 or ZnO were studied. Physical and thermal properties were investigated through density measurement and differential thermal analysis. Structural characterization was performed using the Raman and Infrared spectroscopy. In order to study the influence of the composition on the luminescence properties of the glasses, the refractive index, the luminescence spectra and the lifetime values were measured. The results show that w…
Inorganic glasses, produced by the melt-quenching of a concoction of minerals, compounds, and elements, can possess unique optical and elastic properties along with excellent chemical, and thermal durability. Despite the ubiquitous use of glasses for critical applications such as touchscreen panels, windshields, bioactive implants, optical fibers and sensors, kitchen and laboratory glassware, thermal insulators, nuclear waste immobilization, optical lenses, and solid electrolytes, their composition-structure-property relationships remain poorly understood. Here, exploiting largescale experimen…
Many properties of alloyed chalcogenide glasses can be closely correlated with the average coordination of these compounds. This is the case, for example, of the ultrasonic constants, dilatometric softening temperature and the vibrational densities of states. What is striking, however, is that these properties are nevertheless almost independent of the composition at given average coordination. Here, we report on some numerical verification of this experimental rule as applied to vibrational density of states.
Slow relaxation occurs in many physical and biological systems. `Creep' is an example from everyday life: when stretching a rubber band, for example, the recovery to its equilibrium length is not, as one might think, exponential: the relaxation is slow, in many cases logarithmic, and can still be observed after many hours. The form of the relaxation also depends on the duration of the stretching, the `waiting-time'. This ubiquitous phenomenon iscalled aging, and is abundant both in natural and technological applications. Here, we suggest a general mechanism for slow relaxations and aging, whic…
Amorphous solids or glasses are known to exhibit stretched-exponential decay over broad time intervals in several of their macroscopic observables: intermediate scattering function, dielectric relaxation modulus, time-elastic modulus etc. This behaviour is prominent especially near the glass transition. In this Letter we show, on the example of dielectric relaxation, that stretched-exponential relaxation is intimately related to the peculiar lattice dynamics of glasses. By reformulating the Lorentz model of dielectric matter in a more general form, we express the dielectric response as a funct…
Chalcogenide glasses possess several outstanding properties that enable several ground breaking applications, such as optical discs, infrared cameras, and thermal imaging systems. Despite the ubiquitous usage of these glasses, the composition property relationships in these materials remain poorly understood. Here, we use a large experimental dataset comprising approx 24000 glass compositions made of 51 distinct elements from the periodic table to develop machine learning models for predicting 12 properties, namely, annealing point, bulk modulus, density, Vickers hardness, Littleton point, You…
In recent years, tailoring the properties of bioactive glasses through compositional design have become the subject of widespread interest for their use in medical application, e.g., tissue regeneration. Understanding the mixed alkali effect (MAE) in oxide glasses is of fundamental importance for tailoring the glass compositions to control the mobility of ions and, therefore, the glass properties that depend on it, such as ion release, glass transition temperature, and ionic conductivity. However, most of the previously designed bioactive glasses were based on trial-and-error, which is due to …
Characterizing the frequency-dependent response of amorphous systems and glasses can provide important insights into their physics. Here, we study the response of an electron glass, where Coulomb interactions are important and have previously been shown to significantly modify the conductance and lead to memory effects and aging. We propose a model which allows us to take the interactions into account in a self-consistent way, and explore the frequency-dependent conduction at all frequencies. At low frequencies conduction occurs on the percolation backbone, and the model captures the variable-…
Emerging technologies are demanding innovative properties of glasses. In this work, Cerium Oxide is used as a dopant in Zinc-Tellurite samples and its effects on the properties of the glass are investigated. Thermal analysis and x-ray diffraction confirmed the amorphous nature of all samples. The bivalent nature of Cerium is investigated spectroscopically and a strong redshift induced by the dopant is attributed to charge transfers O$^{2-}{\rightarrow}$Ce$^{4+}$, while the 4f-5d transition of Ce$^{3+}$ could not be identified in absorption or luminescence measurements. Yellow/red (570/650 nm) …
Recent studies (J. Alloys Compd. 695 (2017) 2661) of the electronic structure and properties of $(TiZrNbCu)_{1-x}$$Ni_{x}$ (x$\leq$0.25) amorphous high entropy alloys (a-HEA) have been extended to x=0.5 in order to compare behaviours of a-HEA and conventional Ni-base metallic glasses (MG). The amorphous state of all samples was verified by thermal analysis and X-ray diffraction (XRD). XRD indicated a probable change in local atomic arrangements, i.e. short-range-order (SRO) for x$\geq$0.35. Simultaneously, thermal parameters, such as the first crystallization temperature $T_{x}$ and the liquid…
The vibrational properties of three sodosilicate glasses have been investigated in the framework of Density Functional Theory. The pure vibrational density of states has been calculated for all systems and the different vibrational modes have been assigned to specific atoms or structural units. It is shown that the Na content affects several vibrational features as the position and intensity of the $R$ band or the mixing of the rocking and bending atomic motions of the Si-O-Si bridges. The calculated Raman spectra have been found to agree with experimental observations and their decomposition …
Vitrification-Devitrification Enables Tunable Photonic and Gas Sorption Properties of Zeolitic Imidazolate Frameworks
Aalborg University（奥尔堡大学）；Haixi Institutes, Chinese Academy of Sciences（中国科学院海西研究院）；Ewha Womans University（梨花女子大学）；Linköping University（林雪平大学）；South China University of Technology（华南理工大学）；Nanjing University of Posts & Telecommunications（南京邮电大学）；Shanghai Jiao Tong University（上海交通大学）；Univ Rennes 1, CNRS, ISCR (Institut des Sciences Chimiques de Rennes)（雷恩第一大学，法国国家科学研究中心，雷恩化学科学研究所）；Diamond Light Source（钻石光源）
Individual cationic site--energies are explicitly determined from molecular dynamics simulations of alkali silicate glasses, and the properties and relevance of this local energetics to ion transport are studied. The absence of relaxations on the timescale of ion transport proves the validity of a static description of the energy landscape, as it is generally used in hopping models. The Coulomb interaction among the cations turns out essential to obtain an average energy landscape in agreement with typical simplified hopping models. Strong correlations exist both between neighboring sites and …
Oxide glasses are made of a network of glass former polyhedra, and modifiers which have a role in neutralizing the charge of the glass former polyhedra or depolymerize the glass network. The effect of the modifier content on the structure and properties of the glass are to some extent, well known. However, the effect of the type of modifiers on the clustering and the tendency to form a phase separation in the glass is not investigated in detail and still not fully understood until now. Here, we use molecular dynamics to investigate the effect of the modifier type on the structure and the clust…
The crystal structure of hexagonal-Sr0.6Ba0.4MnO3 allows various competing superexchange interactions, leading to intriguing magnetic properties. Local structural changes modify overlapping between Mn and oxygen ions with temperature. Calculations based on our model spin-Hamiltonian reveal that the dominant linear antiferromagnetic superexchange interaction between the oxygen-linked Mn4+ ions results in short range correlations (SRC), manifesting a smooth drop in magnetization below 325K. Dominance of superexchange interaction changes its allegiance towards the non-linear oxygen-linked Mn-O-Mn…
Preparation technology, the structure determination, multiband luminescence and nonlinear optical properties of the chalcogenide glasses are subject of present work. The glass samples with two different Er content were prepared by classical two-stage melt-quenching method. Glass state and morphology were confirmed by X-ray and EDS techniques. Influence of the Erbium doping on the luminescence and NLO properties was investigated.
The spin glasses show intriguing characteristic features that are not well understood yet, as for instance its aging, rejuvenation and memory effects. Here a model based on a stretched exponential decay of its magnetization is proposed, which can describe the main magnetic features of spin glasses observed in experiments as the time-decay of thermoremament magnetization, the relaxation of zero field cooled magnetization, the ac and dc magnetization as a function of temperature and others. In principle, the here proposed model could be adapted to describe other glassy systems.
This paper presents accurate data for the physical aging of organic glasses just below the glass transition probed by monitoring the following quantities after temperature up and down jumps: the shear-mechanical resonance frequency (around 360 kHz), the dielectric loss at 1 Hz, the real part of the dielectric constant at 10 kHz, and the loss-peak frequency of the dielectric beta process (around 10 kHz). The setup used allows for keeping temperature constant within 100 micro Kelvin and for thermal equilibration within a few seconds after a temperature jump. The data conform to a new simplified …
We compare the ability of various interaction potentials to predict the structural and mechanical properties of silica and sodium silicate glasses. While most structural quantities show a relatively mild dependence on the potential used, the mechanical properties such as the failure stress and strain as well as the elastic moduli depend very strongly on the potential, once finite size effects have been taken into account. We find that to avoid such finite size effects, samples of at least 75,000 atoms are needed. Finally we probe how the simulation ensemble influences the fracture properties o…
The original electronic structure of the Pb$^{2+}$ ion explains its particular structural role in crystalline phases and silicate glasses. After a description of the structural role of lead in crystalline phases (PbO, silicates), this chapter presents a summary of the main structural studies carried out on glasses from the SiO$_2$-PbO, SiO$_2$-PbO-R$_2$O (R: alkaline) and SiO$_2$-PbO-Al$_2$O$_3$ systems, using various spectroscopic and simulation techniques.
We use large-scale simulations to investigate the dynamic fracture of silica and sodium-silicate glasses under uniaxial tension. The stress-strain curves demonstrate that silica glass is brittle whereas the glasses rich in Na show pronounced ductility. A strong composition dependence is also seen in the crack velocity which is on the order of 1800 m/s for glasses with low Na concentration and decreases to 700 m/s if the concentration is high. We find that during the fracture of Na-rich glasses very irregular cavities as large as 3-4 nm form ahead of the crack front, indicating the presence of …
A new class of Erbium doped glasses with compositions xNa2O - (60-x)PbCl2 - 40P2O5 (x=0, 10, 20 and 30) were fabricated and characterized for optical properties. Absorption spectra were analyzed for important Judd-Ofelt parameters from the integrated intensities of various Er3+ glass absorption bands. Photoluminescence (PL) and its decay behavior studies were carried out for the transition 4I13/2 -> 4I15/2. A systematic correlation between the Judd-Ofelt parameter {omega}2 and the covalent nature of the glass matrix was observed, due to increased role of bridging oxygens in the glass network. …
The axiomatic theory of ideally glassy networks, which has proved effective in describing phase diagrams and many properties of chalcogenide, oxide, and even molecular glasses, is here broadened to describe both geometrical properties, such as the first sharp diffraction peak, and kinetic properties, such as the nonreversible enthalpy of the glass transition, as measured by modulated differential scanning calorimetry. The discussion shows why the latter is such an effective tool for identifying strong glasses.
We synthesize and study the properties of praseodymium doped fluoroindate glasses. Glass compositions with praseodymium molar concentrations up to 5% were obtained with good optical quality. Thermal, optical, and luminescence properties are investigated. Judd-Ofelt analysis is used to determine radiative lifetime and emission cross-section of the orange transition originating from the 3P0 level. We find that these glasses are good candidates for the realization of blue diode laser pumped orange lasers for quantum information processing applications.
It is demonstrated that the substances with small difference in the free energies of the ferroelectric and antiferroelectric phases possess a set of properties characteristic for the so-called "dipole glasses". Possible phase diagrams of the substances that can be misguidedly attributed to glasses are discussed. Main attention has been paid to the process of long-time relaxation of physical characteristics of these compounds after their state of thermodynamic equilibrium was disturbed by external influences. The long-time relaxation along with the pronounced frequency dependence of parameters …
Samarium doped Na$_2$O-ZnO-TeO$_2$ (NZT) glasses were prepared by the melt quenching method. The glass-forming ability and glass stability of prepared glass was estimated by Hruby parameter using Differential Thermal Analysis (DTA) and Thermo-gravimetric Analysis (TGA). The study of FTIR spectra and X-ray diffraction described the ionic nature and the amorphous pattern of glass respectively. The absorption peaks were observed for the transitions 6H5/2-4P3/2 at 402 nm,6H5/2-4M19/2 at 418 nm, 6H5/2-4I15/2 at 462 nm and 6H5/2-4I11/2 at 478 nm in the absorption spectra. The optical band gap energy…
We investigate the energy landscape of two dimensional network models for covalent glasses by means of the lid algorithm. For three different particle densities and for a range of network sizes, we exhaustively analyse many configuration space regions enclosing deep-lying energy minima. We extract the local densities of states and of minima, and the number of states and minima accessible below a certain energy barrier, the 'lid'. These quantities show on average a close to exponential growth as a function of their respective arguments. We calculate the configurational entropy for these pockets…
"Micro-alloying", referring to the addition of small concentration of a foreign metal to a given metallic glass, was used extensively in recent years to attempt to improve the mechanical properties of the latter. The results are haphazard and nonsystematic. In this paper we provide a microscopic theory of the effect of micro-alloying, exposing the delicate consequences of this procedure and the large parameter space which needs to be controlled. In particular we consider two very similar models which exhibit opposite trends for the change of the shear modulus, and explain the origins of the di…
The specific heat Cp and other properties of glasses (ranging from amorphous solids to disordered crystals) at low temperatures, are well known to be markedly different from those in fully-ordered crystals. For decades, this qualitative, and even quantitative, universal behavior of glasses has been thoroughly studied. However, a clear understanding of its origin and microscopic nature, needless to say a closed theory, is still lacking. To shed light on this matter, I review the situation in this work, mainly by compiling and discussing measured low-temperature Cp data of many glasses and disor…
In this work we extend, review and jointly discuss earlier experiments conducted by us in hyperaged geological glasses, either in Dominican amber (20 million years old) or in Spanish amber from El Soplao (110 million years old). After characterization of their thermodynamic and elastic properties (using Differential Scanning Calorimetry around the glass-transition temperature, and measuring mass density and sound velocity), their specific heat was measured at low and very low temperatures. By directly comparing pristine amber samples (i.e. highly stabilized polymer glasses after aging for mill…
The structural relaxation, potential energy states, and mechanical properties of a model glass subjected to thermal cycling are investigated using molecular dynamics simulations. We study a non-additive binary mixture which is annealed with different cooling rates from the liquid phase to a low temperature well below the glass transition. The thermal treatment is applied by repeatedly heating and cooling the system at constant pressure, thus temporarily inducing internal stresses upon thermal expansion. We find that poorly annealed glasses are relocated to progressively lower levels of potenti…
Following a brief review of the "two-level (tunneling) systems" model of the low-temperature properties of amorphous solids ("glasses"), we ask whether it is in fact the unique explanation of these properties as is usually assumed, concluding that this is not necessarily the case. We point out that (a) one specific form of the model is already experimentally refuted, and (b) that a definitive test of the model in its most general form, while not yet carried out, would appear to be now experimentally feasible.
Many structural glasses feature static and dynamic mechanical properties that can depend strongly on glass formation history. The degree of universality of this history-dependence, and what it is possibly affected by, are largely unexplored. Here we show that the variability of elastic properties of simple computer glasses under thermal annealing depends strongly on the strength of attractive interactions between the glasses' constituent particles -- referred to here as glass `stickiness'. We find that in stickier glasses the stiffening of the shear modulus with thermal annealing is strongly s…
Gaussian process regression (GPR) is a useful technique to predict composition--property relationships in glasses as the method inherently provides the standard deviation of the predictions. However, the technique remains restricted to small datasets due to the substantial computational cost associated with it. Here, using a scalable GPR algorithm, namely, kernel interpolation for scalable structured Gaussian processes (KISS-GP) along with massively scalable GP (MSGP), we develop composition--property models for inorganic glasses based on a large dataset with more than 100,000 glass compositio…
The influence of repeated thermal cycling on mechanical properties, structural relaxation, and evolution of the potential energy in binary glasses is investigated using molecular dynamics simulations. We consider a binary mixture with strongly non-additive cross interactions, which is annealed across the glass transition with different cooling rates and then exposed to one thousand thermal cycles at constant pressure. We found that during the first few hundred transient cycles, the potential energy minima after eachcycle gradually decrease and the structural relaxation proceeds via collective,…
Nowadays powerful X-ray sources like synchrotrons and free-electron lasers are considered as ultimate tools for probing microscopic properties in materials. However, the correct interpretation of such experiments requires a good understanding on how the beam affects the properties of the sample, knowledge that is currently lacking for intense X-rays. Here we use X-ray photon correlation spectroscopy to probe static and dynamic properties of oxide and metallic glasses. We find that although the structure does not depend on the flux, strong fluxes do induce a non-trivial microscopic motion in ox…
The low-temperature thermal properties of glasses are anomalous with respect to those of crystals. These thermal anomalies indicate that the low-frequency vibrational properties of glasses differ from those of crystals. Recent studies revealed that, in the simplest model of glasses, i.e., the harmonic potential system, phonon modes coexist with soft localized modes in the low-frequency (continuum) limit. However, the nature of low-frequency vibrational modes of more realistic models is still controversial. In the present work, we study the Lennard-Jones (LJ) system using large-scale molecular-…
Magnetism prediction is of great significance for Fe-based metallic glasses (FeMGs), which have shown great commercial value. Theories or models established based on condensed matter physics exhibit several exceptions and limited accuracy. In this work, machine learning (ML) models learned from a large amount of experimental data were trained based on eXtreme gradient boosting (XGBoost), artificial neural networks (ANN), and random forest to predict the magnetic properties of FeMGs. The XGBoost and ANN models exhibited comparably excellent predictive performance, with R^2 >= 0.903, mean absolu…
Due to their excellent optical properties, glasses are used for various applications ranging from smartphone screens to telescopes. Developing compositions with tailored Abbe number (Vd) and refractive index (nd), two crucial optical properties, is a major challenge. To this extent, machine learning (ML) approaches have been successfully used to develop composition-property models. However, these models are essentially black-box in nature and suffer from the lack of interpretability. In this paper, we demonstrate the use of ML models to predict the composition-dependent variations of Vd and n …
Ultrastable vapor-deposited glasses display uncommon material properties. Most remarkably, upon heating they are believed to melt via a liquid front that originates at the free surface and propagates over a mesoscopic crossover length, before crossing over to bulk melting. We combine swap Monte Carlo with molecular dynamics simulations to prepare and melt isotropic amorphous films of unprecedendtly high kinetic stability. We are able to directly observe both bulk and front melting, and the crossover between them. We measure the front velocity over a broad range of conditions, and a crossover l…
Due to their unique optical and electronic functionalities, chalcogenide glasses are materials of choice for numerous microelectronic and photonic devices. However, to extend the range of compositions and applications, profound knowledge about composition-property relationships is necessary. To this end, we collected a large quantity of composition-property data on chalcogenide glasses from SciGlass database regarding glass transition temperature ($T_g$), Young's modulus ($E$), coefficient of thermal expansion (CTE), and refractive index ($n_D$). With these data, we induced predictive models u…
Despite the extensive usage of oxide glasses for a few millennia, the composition-property relationships in these materials still remain poorly understood. While empirical and physics-based models have been used to predict properties, these remain limited to a few select compositions or a series of glasses. Designing new glasses requires a priori knowledge of how the composition of a glass dictates its properties such as stiffness, density, or processability. Thus, accelerated design of glasses for targeted applications remain impeded due to the lack of universal composition-property models. H…
Topological constraint theory has become an increasingly popular tool to predict the compositional dependence of glass properties or pinpoint promising compositions with tailored functionalities. This approach reduces complex disordered networks into simpler mechanical trusses. Thereby, topological constraint theory captures the important atomic topology that controls macroscopic properties while filtering out less relevant second-order structural details. As such, topological constraint theory can be used to decode the genome of glass, that is, to identify and decipher how the basic structura…
Low-frequency nonphononic modes and plastic rearrangements in glasses are spatially quasilocalized, i.e. feature a disorder-induced short-range core and known long-range decaying elastic fields. Extracting the unknown short-range core properties, potentially accessible in computer glasses, is of prime importance. Here we consider a class of contour integrals, performed over the known long-range fields, which are especially designed for extracting the core properties. We first show that in computer glasses of typical sizes used in current studies, the long-range fields of quasilocalized modes e…
