相关论文: Exploration of the High Entropy Alloy Space as a C…

High-entropy alloys (HEAs) have attracted growing attention for their exceptional mechanical and thermal properties arising from complex atomic configurations. In this paper, we propose crystal fractional graph neural network for predicting…

Exploiting Chemical Short-Range Order (CSRO) is a promising avenue for manipulating the properties of alloys. However, existing modeling frameworks are not sufficient to predict CSRO in multicomponent alloys (>3 components) in an efficient…

Hydrogen uptake in complex multicomponent alloys, including high-entropy alloys (HEAs), governs both hydrogen storage capacity and resistance to hydrogen-induced degradation. We combine high-pressure experiments, density-functional theory…

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…

Designing alloys for additive manufacturing (AM) presents significant opportunities. Still, the chemical composition and processing conditions required for printability (ie., their suitability for fabrication via AM) are challenging to…

High entropy alloys offer a huge search space for new electrocatalysts. Searching for a global property maximum in one quinary system could require, depending on compositional resolution, the synthesis of up to 10E6 samples which is…

In the Constraint Satisfaction Problem (CSP for short) the goal is to decide the existence of a homomorphism from a given relational structure $G$ to a given relational structure $H$. If the structure $H$ is fixed and $G$ is the only input,…

Superconducting high-entropy alloys (HEAs) present a unique platform for studying the effect of disorder, composition, and crystal structure on superconducting pairing. In this study, we present a comprehensive bulk and microscopic…

Equiatomic TaNbHfZr and TaNbHfZrTi high-entropy alloys (HEAs) have been investigated for their phase stability, short-range clustering (SRC) type chemical ordering, other structural phenomena and and the effects on strengthening. Ab-initio…

With first-principles theoretical analysis of the local structure using Bond Orientational Order parameters and Voronoi partitioning, we establish (a) HCP$\rightarrow$BCC structural transformation in high-entropy alloys (HEAs)…

A computational approach by an implementation of the Principle Component Analysis (PCA) with K-means and Gaussian Mixture (GM) clustering methods from Machine Learning (ML) algorithms to identify structural and dynamical heterogeneities of…

To quickly screen for single-phased multi-principal-element materials, a so-called entropy forming ability (EFA) parameter is sometimes used as a descriptor. The higher the EFA, the higher is the propensity to form a single-phase structure,…

In this study Mo-Nb-Ta-W refractory high-entropy alloys (R-HEAs) have been studied for their phase stability for a wide temperature range (100 K to 2000 K). The equilibrium thermodynamic phases are determined by the changes in enthalpy and…

Corrosion has a wide impact on society, causing catastrophic damage to structurally engineered components. An emerging class of corrosion-resistant materials are high-entropy alloys. However, high-entropy alloys live in high-dimensional…

High-entropy alloys (HEAs) based on tungsten (W) have emerged as promising candidates for plasma-facing components in future fusion reactors, owing to their excellent irradiation resistance. In this study, we construct an efficient…

High-entropy alloys (HEAs) are an intriguing new class of metallic materials due to their unique mechanical behavior. Achieving a detailed understanding of structure-property relationships in these materials has been challenged by the…

A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…

The growing need for structural materials with strength, mechanical stability, and durability in extreme environments is driving the development of high entropy alloys. These are materials with near equiatomic mixing of five or more…

Rare semantic innovations in high-dimensional, mission-critical domains are often obscured by dense background contexts, a challenge we define as \textit{feature density conflict}. We introduce the \textbf{Hybrid Hierarchical SAE (HH-SAE)}…

A comprehensive literature review on recently rediscovered Co- and/or CoNi-based superalloys, strengthened by the {\gamma}' phase, revealed a relationship between the configurational entropy of the system and the {\gamma}' solvus…