相关论文: Machine Learning for High-entropy Alloys: Progress…

High Entropy Alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. Great emphasis is placed on identifying HEAs that form a homogeneous solid-solution, but the design of such…

There is intense interest in uncovering design rules that govern the formation of various structural phases as a function of chemical composition in multi-principal element alloys (MPEAs). In this paper, we develop a machine learning (ML)…

The "high-entropy" paradigm has been applied to a central challenge in materials science, the design of new functional materials with enhanced performance for targeted applications, with some notable successes over the last twenty years.…

This chapter is a preprint from our book by , focusing on leveraging machine learning (ML) in chemical and polyolefin manufacturing optimization. It's crafted for both novices and seasoned professionals keen on the latest ML applications in…

There is a growing consensus that solutions to complex science and engineering problems require novel methodologies that are able to integrate traditional physics-based modeling approaches with state-of-the-art machine learning (ML)…

In these proceedings we perform a brief review of machine learning (ML) applications in theoretical High Energy Physics (HEP-TH). We start the discussion by defining and then classifying machine learning tasks in theoretical HEP. We then…

Materials properties depend strongly on chemical composition, i.e., the relative amounts of each chemical element. Changes in composition lead to entirely different chemical arrangements, which vary in complexity from perfectly ordered…

In this degree work, a theoretical computational study on high entropy alloys (HEAs) was carried out. Two specific alloys were chosen for study, AlCoCrFeNi and TiVZrNbHf. The study was based on the parameters deduced from the Hume-Rothery…

The traditional design and development of metallic alloys has taken a hill-climbing approach to date, with incremental advances. Throughout the last century, aluminium (Al) alloy design has been essentially empirical and iterative, based on…

The design of alloys is a multi-scale problem that requires a holistic approach that involves retrieving relevant knowledge, applying advanced computational methods, conducting experimental validations, and analyzing the results, a process…

This thesis demonstrate the efficacy of designing and developing machine learning (ML) algorithms to selected use cases that encompass many of the outstanding challenges in the field of experimental high energy physics. Although simple…

Understanding the mechanisms of hydrogen embrittlement (HE) is essential for advancing next-generation high-strength steels, thereby motivating the development of highly accurate machine-learning interatomic potentials (MLIPs) for the Fe-H…

High-Entropy Alloys (HEAs) exhibit complex atomic interactions, with short-range order (SRO) playing a critical role in determining their properties. Traditional methods, such as Monte Carlo generator of Special Quasirandom Structures…

In recent years, machine learning (ML) has gained significant popularity in the field of chemical informatics and electronic structure theory. These techniques often require researchers to engineer abstract "features" that encode chemical…

Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…

Density functional theory and its optimization algorithm are the main methods to calculate the properties in the field of materials. Although the calculation results are accurate, it costs a lot of time and money. In order to alleviate this…

Alloys present the great potential in catalysis because of their adjustable compositions, structures and element distributions, which unfortunately also limit the fast screening of the potential alloy catalysts. Machine learning methods are…

Magnesium (Mg) alloys have shown great prospects as both structural and biomedical materials, while poor corrosion resistance limits their further application. In this work, to avoid the time-consuming and laborious experiment trial, a…

Machine Learning (ML) will play a significant role in the success of the upcoming High-Luminosity LHC (HL-LHC) program at CERN. An unprecedented amount of data at the exascale will be collected by LHC experiments in the next decade, and…

We have developed a machine learning-based interatomic potential (MLIP) for the quaternary MoNbTaW (R4) and quinary MoNbTaTiW (R5) high entropy alloys (HEAs). MLIPs enabled accurate high throughput calculations of elastic and mechanical…