相关论文: Machine learning unveils composition-property rela…
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…
Advent in machine learning is leaving a deep impact on various sectors including the material science domain. The present paper highlights the application of various supervised machine learning regression algorithms such as polynomial…
Most machine learning models for materials science rely on descriptors based on materials compositions and structures, even though the chemical bond has been proven to be a valuable concept for predicting materials properties. Over the…
Few questions in condensed matter science have proven as difficult to unravel as the interplay between structure and dynamics in supercooled liquids and glasses. The conundrum: close to the glass transition, the dynamics slow down…
Precise determination of thermodynamic parameters in ultracold Bose gases remains challenging due to the destructive nature of conventional measurement techniques and inherent experimental uncertainties. We demonstrate a machine learning…
Machine learning (ML) methods are becoming integral to scientific inquiry in numerous disciplines, such as material sciences. In this manuscript, we demonstrate how ML can be used to predict several properties in solid-state chemistry, in…
Polymer blends consisting of two or more polymers are important for a wide variety of industries and processes, but, the precise mechanism of their thermomechanical behaviour is incompletely understood. In order to understand clearly, it is…
Refractory high-entropy alloys (RHEAs) are a promising class of alloys that show elevated-temperature yield strengths and have potential to use as high-performance materials in gas turbine engines. However, exploring the vast RHEA…
We build random forests models to predict elastic properties and mechanical hardness of a compound, using only its chemical formula as input. The model training uses over 10,000 target compounds and 60 features based on stoichiometric…
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…
The lead chalcogenides represent an important family of functional materials, in particular due to the benchmark high-temperature thermoelectric performance of PbTe. A number of recent investigations, experimental and theoretical, have…
The shear-banding instability in quasi-statically driven bulk metallic glasses emerges from collective dynamics, mediated by shear transformation zones and associated non-local elastic interactions. It is also phenomenologically known that…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
Chemical design of SiO2-based glasses with high elastic moduli and low weight is of great interest. However, it is difficult to find a universal expression to predict the elastic moduli according to the glass composition before synthesis…
Ternary chalcogenides have been of recent investigation for applications in photovoltaic and thermoelectric devices. We study the structural, electronic, optical, and thermoelectric properties of nine ternary chalcogenides, NaAX$_{2}$,…
Science-based simulation tools such as Finite Element (FE) models are routinely used in scientific and engineering applications. While their success is strongly dependent on our understanding of underlying governing physical laws, they…
In this study, we investigated the correlation between the electronic properties of anticholinesterase compounds and their biological activity. While the methodology of such correlation is well-established and has been effectively utilized…
Two-dimensional transition metal dichalcogenides (TMDs) offer tunable optical and electronic properties, making them highly promising for next-generation optoelectronic devices. One effective approach to engineering these properties is…
High-entropy alloys are solid solutions of multiple principal elements, capable of reaching composition and feature regimes inaccessible for dilute materials. Discovering those with valuable properties, however, relies on serendipity, as…
In active microrheology the mechanical properties of a material are tested by adding probe particles which are pulled by an external force. In case of supercooled liquids, strong forcing leads to a thinning of the host material which…