Borosilicate glasses display a rich complexity of chemical behavior depending on the details their composition and thermal history. Noted for high durability shock resistance, borosilicate have found variety important uses from common household laboratory glassware to high-tech applications such as liquid crystal displays. In this paper, we investigate topological principles glass chemistry covering extremes pure borate silicate end members. Based NMR measurements, present two-state...

Understanding the composition dependence of glass hardness is critical importance for both advanced applications and revealing underlying fracture mechanisms. We present a topological approach quantitative prediction in multicomponent glassy systems. show that governed by number network constraints at room temperature required material to display mechanical resistance. Applied series soda lime borate glasses, predicted values are excellent agreement with experimental measurements. Our...

Functional glasses play a critical role in current and developing technologies. These materials have traditionally been designed empirically through trial-and-error experimentation. However, here we report recent advancements the design of new glass compositions starting at atomic level, which become possible an unprecedented level understanding physics chemistry. For example, damage-resistant developed using models that predict both manufacturing-related attributes (e.g., viscosity,...

Abstract The application of machine learning to predict materials’ properties usually requires a large number consistent data for training. However, experimental datasets high quality are not always available or self-consistent. Here, as an alternative route, we combine with high-throughput molecular dynamics simulations the Young’s modulus silicate glasses. We demonstrate that this combined approach offers good and reliable predictions over entire compositional domain. By comparing...

Abstract Enhancing the ion conduction in solid electrolytes is critically important for development of high-performance all-solid-state lithium-ion batteries (LIBs). Lithium thiophosphates are among most promising electrolytes, as they exhibit superionic conductivity at room temperature. However, lack comprehensive understanding their mechanism, especially effect structural disorder on ionic conductivity, a long-standing problem that limits further innovations LIBs. Here, we address this...

Addition of alumina to sodium silicate glasses considerably improves the mechanical properties and chemical durability changes other such as ionic conductivity melt viscosity. As a result, aluminosilicate find wide industrial technological applications including recent Corning(®) Gorilla(®) Glass. In this paper, structures with range Al∕Na ratios (from 1.5 0.6) have been studied using classical molecular dynamics simulations in system containing around 3000 atoms, aim understand structural...

The computational design of new materials has long been a "holy grail" within the chemistry community. However, accurate prediction glass properties from first principles is often impossible, because restrictions. Here, we present an alternative analytical modeling approach that focuses on topology network. Specifically, demonstrate use temperature-dependent constraint model to enable dynamic properties, taking ternary soda−lime−borate glassy system as example. Borate glasses have posed...

Despite their transformative role in our society, oxide glasses remain brittle. Although extrinsic postprocessing techniques can partially mitigate this drawback, they come with undesirable side effects. Alternatively, topological engineering offers an attractive option to enhance the intrinsic strength and damage resistance of glass. On basis approach, we report here discovery a novel melt-quenched lithium aluminoborate glass featuring highest crack ever reported for bulk Relying on...

Abstract Metal-organic framework glasses feature unique thermal, structural, and chemical properties compared to traditional metallic, organic, oxide glasses. So far, there is a lack of knowledge their mechanical properties, especially toughness strength, owing the challenge in preparing large bulk glass samples for testing. However, recently developed melting method enables fabrication (>25 mm 3 ) from zeolitic imidazolate frameworks. Here, fracture ( K Ic representative glass, namely...

The field of glass science is quickly maturing from a purely empirical to one built upon rigorous fundamental physics. These advancements offer an unprecedented level understanding the transition and glassy state, as well ability design new compositions starting at atomic level. As nonequilibrium material, structure properties depend not only on its composition, but also thermal pressure histories. Since thermodynamically unstable, it continually relaxing toward metastable supercooled liquid...

Although molecular dynamics (MD) simulations are commonly used to predict the structure and properties of glasses, they intrinsically limited short time scales, necessitating use fast cooling rates. It is therefore challenging compare results from MD experimental for glasses cooled on typical laboratory scales. Based a sodium silicate glass with varying rate (from 0.01 100 K/ps), here we show that thermal history primarily affects medium-range order structure, while short-range largely...

Improving the fracture resistance of oxide glasses through adjustment chemical composition remains a challenging task, although composition-mechanical property relations have been established for simple model systems. The glass mechanical properties are, among other methods, conventionally tested using instrumented indentation, which is fast and convenient technique that mimics real-life damage certain applications, interpretation can be due to complex stress fields develop under indenter....

Densification of oxide glasses at the glass transition offers a novel route to develop bulk with tailored properties for emerging applications. Such densification can be achieved in technologically relevant pressure regime up ~ 1GPa. However, present understanding composition–structure–property relationships governing these is limited, key questions, e.g., related mechanism, remaining largely unanswered. Recent advances structural characterization tools and high-pressure apparatuses have...

Abstract Machine learning (ML) regression methods are promising tools to develop models predicting the properties of materials by from existing databases. However, although ML usually good at interpolating data, they often do not offer reliable extrapolations and can violate laws physics. Here, address limitations traditional ML, we introduce a “topology-informed ML” paradigm—wherein some features network topology (rather than descriptors) used as fingerprint for models—and apply this method...

Melt and glassy states of coordination polymers (CPs)/metal–organic frameworks (MOFs) have gained attention as a new class amorphous materials. Many bridging ligands such azolate, nitrile, thiocyanide, thiolate, pyridine, sulfonate, amide are available to construct crystals with melting temperatures in the range 60–593 °C. Here, we discuss mechanism crystal melting, glass structures, mechanical properties by considering both experimental theoretical studies. High exclusive H+ or Li+...

Prussian blue analogues (PBAs) are archetypes of microporous coordination polymers/metal-organic frameworks whose versatile composition allows for diverse functionalities. However, developments in PBAs have centred solely on their crystalline state, and the glassy state has not been explored. Here we describe preparation via a mechanically induced crystal-to-glass transformation explore properties. The preservation short-range metal-ligand-metal connectivity is confirmed, enabling...

Abstract Polymers are promising candidates as solid‐state electrolytes due to their performance and processability, but fillers play a critical role in adjusting the polymer network structure electrochemical, thermal, mechanical properties. Most studied so far anisotropic, limiting possibility of homogeneous ion transport. Here, applying metal‐organic framework (MOF) glass an isotropic functional filler, polyethylene oxide (PEO) prepared. Calorimetric diffusion kinetics tests show that MOF...