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Article
Open AccessUnveiling the effect of composition on nuclear waste immobilization glasses’ durability by nonparametric machine learning
Ensuring the long-term chemical durability of glasses is critical for nuclear waste immobilization operations. Durable glasses usually undergo qualification for disposal based on their response to standardized...
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Article
Open AccessRapid inverse design of metamaterials based on prescribed mechanical behavior through machine learning
Designing and printing metamaterials with customizable architectures enables the realization of unprecedented mechanical behaviors that transcend those of their constituent materials. These behaviors are recor...
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Article
Open AccessEnd-to-end differentiability and tensor processing unit computing to accelerate materials’ inverse design
Numerical simulations have revolutionized material design. However, although simulations excel at map** an input material to its output property, their direct application to inverse design has traditionally ...
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Article
Open AccessRevealing the relationship between liquid fragility and medium-range order in silicate glasses
Despite decades of studies, the nature of the glass transition remains elusive. In particular, the sharpness of the dynamical arrest of a melt at the glass transition is captured by its fragility. Here, we rev...
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Article
Open AccessPredicting glass structure by physics-informed machine learning
Machine learning (ML) is emerging as a powerful tool to predict the properties of materials, including glasses. Informing ML models with knowledge of how glass composition affects short-range atomic structure ...
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Article
Open AccessExperimental evidence of auxeticity in ion implanted single crystal calcite
We report initial experimental evidence of auxeticity in calcite by ion implanting (1010) oriented single crystalline calcite with Ar+ at room temperature using an ion energy of 400 keV and a dose of 1 × 1014 cm−...
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Article
Open AccessFracture toughness of a metal–organic framework glass
Metal-organic framework glasses feature unique thermal, structural, and chemical properties compared to traditional metallic, organic, and oxide glasses. So far, there is a lack of knowledge of their mechanica...
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Article
Open AccessCan a simple topological-constraints-based model predict the initial dissolution rate of borosilicate and aluminosilicate glasses?
Tuning glass composition to obtain targeted properties generally relies on empirical approaches. However, a deep understanding of the physical and chemical mechanisms linking glass composition to its structure...
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Article
Open Accesszeo19: A thermodynamic database for assessing zeolite stability during the corrosion of nuclear waste immobilization glasses
Stable, durable immobilization of radioactive wastes requires robust understanding of the sub-surface geochemical processes that occur in repository environments. For example, the accelerated dissolution (corr...
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Reference Work Entry In depth
Nanoscale Composition-Texture-Property Relation in Calcium-Silicate-Hydrates
The more than 20 billion tons of concrete, produced every year, is responsible for 5–7% of global anthropogenic carbon dioxide emissions. Yet, there is no other viable material that can substitute concrete to ...
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Article
Open AccessThe effect of irradiation on the atomic structure and chemical durability of calcite and dolomite
When exposed to irradiation—e.g., in nuclear power plant environments—minerals may experience alterations in their atomic structure which, in turn, result in changes in their physical and chemical properties. ...
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Article
Open AccessPredicting the dissolution kinetics of silicate glasses by topology-informed machine learning
Machine learning (ML) regression methods are promising tools to develop models predicting the properties of materials by learning from existing databases. However, although ML models are usually good at interp...
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Article
Open AccessPredicting the Young’s Modulus of Silicate Glasses using High-Throughput Molecular Dynamics Simulations and Machine Learning
The application of machine learning to predict materials’ properties usually requires a large number of consistent data for training. However, experimental datasets of high quality are not always available or ...
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Article
Parameterization of empirical forcefields for glassy silica using machine learning
The development of reliable, yet computationally efficient interatomic forcefields is key to facilitate the modeling of glasses. However, the parameterization of novel forcefields is challenging as the high nu...
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Article
Open AccessAtomistic origin of the passivation effect in hydrated silicate glasses
When exposed to water, silicate glasses and minerals can form a hydrated gel surface layer concurrent with a decrease in their dissolution kinetics—a phenomenon known as the “passivation effect.” However, the ...
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Article
Open AccessSteel corrosion inhibition by calcium nitrate in halide-enriched completion fluid environments
Calcium nitrate (Ca(NO3)2) has been suggested to inhibit steel corrosion. However, the effectiveness of corrosion inhibition offered by calcium nitrate in highly halide-enriched environments, for example, complet...
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Article
Open AccessDirect 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 stati...
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Living Reference Work Entry In depth
Nanoscale Composition-Texture-Property-Relation in Calcium-Silicate-Hydrates
The more than 20 billion tons of concrete, produced every year, is responsible for 5–7% of global anthropogenic carbon dioxide emissions. Yet, there is no other viable material that can substitute concrete to ...
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Article
Nanoengineering of concrete via topological constraint theory
Topological constraint theory is a convenient theoretical framework to predict structure–property relationships in glasses and identify optimal compositions featuring targeted macroscopic properties. Although ...
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Article
Open AccessDirect Experimental Evidence for Differing Reactivity Alterations of Minerals following Irradiation: The Case of Calcite and Quartz
Concrete, used in the construction of nuclear power plants (NPPs), may be exposed to radiation emanating from the reactor core. Until recently, concrete has been assumed immune to radiation exposure. Direct ev...
