相关论文: Accurate ab initio modeling of solid solution stre…
High-entropy alloys (HEAs) are a new class of materials constructed from multiple principal elements statistically arranged on simple crystallographic lattices. Due to the large amount of disorder present, they are excellent model systems…
A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated alloys is proposed in this work. The…
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…
In this work, molecular dynamics (MD) simulations were used to investigate elementary dislocation properties in a Co-free high entropy (HEA) model alloy ($Cr_{15}Fe_{46}Mn_{17}Ni_{22}$ at. %) in comparison with a model alloy representative…
In this communication,we propose a sustainable way to produce high entropy alloys from alloy scraps called Alloy mixing.We successfully demonstrate this method using a near equimolar CrCuFeMnNi HEA. Alloy scraps (304L stainless steel,…
High entropy alloys (HEAs) are a class of novel materials that exhibit superb engineering properties. It has been demonstrated by extensive experiments and first principles/atomistic simulations that short-range order in the atomic level…
Grain boundary (GB) segregation models are derived for multi-principal element and high-entropy alloys (MPEAs and HEAs). Differing from classical models where one component is taken as solvent and others are considered solutes, these models…
Active learning (AL) can drastically accelerate materials discovery; its power has been shown in various classes of materials and target properties. Prior efforts have used machine learning models for the optimal selection of physical…
Many alloys made by Additive Manufacturing (AM) require careful design of post-heat treatment as an indispensable step of microstructure engineering to further enhance the performance. We developed a high-throughput approach by fabricating…
Surrogate modeling techniques have become indispensable in accelerating the discovery and optimization of high-entropy alloys(HEAs), especially when integrating computational predictions with sparse experimental observations. This study…
In this progress report we present a new approach to the ab-initio guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical simulation method in conjunction with experiments. Parameter-free density…
High-entropy alloys (HEAs) with various promising applications have attracted significant interest. However, alloying immiscible metal elements while controlling the morphology and crystallinity remains extremely challenging. We report a…
High-entropy alloys are extensively studied due to their very promising properties. However manufacturing methods currently used to prepare HEAs are complicated, costly, and likely non-industrially scalable processes. This limits their…
A comprehensive study of selected properties of four (TiZrNbCu)_1-xNi_x (x \le 0.25) amorphous high entropy alloys (a-HEA) has been performed. The samples were ribbons about 20 \mum thick and their fully amorphous state was verified by…
Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential…
High-entropy alloys (HEAs) have potential for storing hydrogen reversibly at room temperature due to their tunable thermodynamics; however, they usually suffer from the issue of difficult activation. This study shows that while interphase…
{\em Ab initio} techniques based on density functional theory in the projector-augmented-wave implementation are used to calculate the free energy and a range of other thermodynamic properties of liquid iron at high pressures and…
In this work we demonstrate that significant gains in performance and data efficiency can be achieved in High Energy Physics (HEP) by moving beyond the standard paradigm of sequential optimization or reconstruction and analysis components.…
The concept of alloying multiple principal elements at high concentrations has led to the development of High Entropy Alloys (HEAs) with exceptional mechanical properties, making them the focus of major recent scientific endeavors.…
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…