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Various combinations of characteristic temperatures, such as the glass transition temperature, liquidus temperature, and crystallization temperature, have been proposed as predictions of the glass forming ability of metal alloys. We have…
Metallic glasses are a promising class of materials celebrated for their exceptional thermal and mechanical properties. However, accurately predicting and understanding the melting temperature (T_m) and glass transition temperature (T_g)…
We explore the use of characteristic temperatures derived from molecular dynamics to predict aspects of metallic Glass Forming Ability (GFA). Temperatures derived from cooling curves of self-diffusion, viscosity, and energy were used as…
The first version of the machine learning greybox model i-Melt was trained to predict latent and observed properties of K$_2$O-Na$_2$O-Al$_2$O$_3$-SiO$_2$ melts and glasses. Here, we extend the model compositional range, which now allows…
Noncentrosymmetric materials play a critical role in many important applications such as laser technology, communication systems,quantum computing, cybersecurity, and etc. However, the experimental discovery of new noncentrosymmetric…
The advent of computational material sciences has paved the way for data-driven approaches for modeling and fabrication of materials. The prediction of properties like the glass-forming ability (GFA) by using the variation in alloy…
The prediction of glass forming ability (GFA) and various properties in bulk metallic glasses (BMGs) pose a challenge due to the unique disordered atomic structure in this type of materials. Machine learning shows the potential ability to…
Density is one of the most commonly measured or estimated materials properties, especially for glasses and melts that are of significant interest to many fields, including metallurgy, geology, materials science and sustainable cements.…
With the advent of powerful computer simulation techniques, it is time to move from the widely used knowledge-guided empirical methods to approaches driven by data science, mainly machine learning algorithms. We investigated the predictive…
Glasses offer a broad range of tunable thermophysical properties that are linked to their compositions. However, it is challenging to establish a universal composition-property relation of glasses due to their enormous composition and…
Bulk metallic glasses (BMGs) are produced by rapidly thermally quenching supercooled liquid metal alloys below the glass transition temperature at rates much faster than the critical cooling rate R_c below which crystallization occurs. The…
Bulk metallic glasses (BMGs) are amorphous alloys with desirable mechanical properties and processing capabilities. To date, the design of new BMGs has largely employed empirical rules and trial-and-error experimental approaches. Ab initio…
Predicting the melting temperature (Tm) of multi-component and high-entropy alloys (HEAs) is critical for high-temperature applications but computationally expensive using traditional CALPHAD or DFT methods. In this work, we develop a…
Thermodynamics is fundamental for understanding and synthesizing multi-component materials, while efficient and accurate prediction of it still remain urgent and challenging. As a demonstration of the "Divide and conquer" strategy…
Technologies that function at room temperature often require magnets with a high Curie temperature, $T_\mathrm{C}$, and can be improved with better materials. Discovering magnetic materials with a substantial $T_\mathrm{C}$ is challenging…
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.…
The high cooling rate needed for preparing the metallic glass (MG) makes the nonequilibrium nature of glass formation more prominent and requires a better quenching technique than ever before. Here, we formulate the cooling process in an…
Machine learning (ML) is widely used to explore crystal materials and predict their properties. However, the training is time-consuming for deep-learning models, and the regression process is a black box that is hard to interpret. Also, the…
Superconductors, which are crucial for modern advanced technologies due to their zero-resistance properties, are limited by low Tc and the difficulty of accurate prediction. This article made the initial endeavor to apply machine learning…
High-temperature alloy design requires a concurrent consideration of multiple mechanisms at different length scales. We propose a workflow that couples highly relevant physics into machine learning (ML) to predict properties of complex…