相关论文: Predicting densities and elastic moduli of SiO2-ba…

A recently published analytical model, describing and predicting elasticity, viscosity, and fragility of metallic melts, is applied for the analysis of about 30 nonmetallic glassy systems, ranging from oxide network glasses to alcohols,…

We introduce machine learning (ML) models that predict the electronic structure of materials across a wide temperature range. Our models employ neural networks and are trained on density functional theory (DFT) data. Unlike most other ML…

The short and intermediate-range order in GeO$_2$ glass are investigated by molecular dynamics using machine-learning interatomic potential trained on ab initio calculation data and compared with reverse Monte Carlo fitting of neutron…

Accelerated design of novel hard coating materials requires state-of-the-art computational tools, which include data-driven techniques, building databases, and training machine learning models against the databases. In this work, we present…

The common notion suggests that metallic glasses (MGs) are a homogeneous solid at the macroscopic scale; however, recent experiments and simulations indicate that MGs contain nano-scale elastic heterogeneities. Despite the fundamental…

Small molecules in biological samples are studied to provide information about disease states, environmental toxins, natural product drug discovery, and many other applications. The primary window into the composition of small molecule…

Amorphous silica ($a-SiO_2$) is a widely used inorganic material. Interestingly, the relationship between the local atomic structures of $a-SiO_2$ and their effects on ductility and fracture is seldom explored. Here, we combine large-scale…

We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…

We present a machine learning (ML) approach for the prediction of galaxies' dark matter halo masses that achieves an improved performance over conventional methods. We train three ML algorithms (\texttt{XGBoost}, Random Forests, and neural…

In glass bottle manufacturing, precise control of forming machines is critical for ensuring quality and minimizing defects. This study presents a deep learning-based control algorithm designed to optimize the forming process in real…

In this work we calculate the local elastic moduli in a weakly polydisperse 2DLennard-Jones glass undergoing a quasistatic shear deformation at zero temperature. The numerical method uses coarse grained microscopic expressions for the…

Designing metallic glasses in silico is a major challenge in materials science given their disordered atomic structure and the vast compositional space to explore. Here, we tackle this challenge by finding optimal compositions for target…

Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…

Shear localization in slowly-driven bulk metallic glasses (BMGs) is typically accompanied by a sharp drop in the bulk stress response as a signature of the plastic yielding transition. It is also observed that the sharpness of this…

Predicting mechanical properties in metal additive manufacturing (MAM) is essential for ensuring the performance and reliability of printed parts, as well as their suitability for specific applications. However, conducting experiments to…

An analytical framework is proposed to describe the elasticity, viscosity and fragility of metallic glasses in relation to their atomic-level structure and the effective interatomic interaction. The bottom-up approach starts with forming an…

We present an approach to approximating static properties of glasses without experimental inputs rooted in the first-principles random structure sampling. In our approach, the glassy system is represented by a collection (composite) of…

Glass composition screening is essential for advancing new glass materials, yet the inherent complexity of multicomponent systems presents significant challenges. Current supervised learning methods for this task rely heavily on large…

Nuclear spent fuel reprocessing generates high level radioactive waste with high Mo concentration that are currently immobilized in borosilicate glass matrices containing both alkali and alkaline-earth elements [1]. Because of its high…

Understanding the role that structure plays in the dynamical arrest observed in glassy systems remains an open challenge. Over the last decade, machine learning (ML) strategies have emerged as an important tool for probing this…