Related papers: AFLOW for alloys
The design of high-entropy alloys (HEA) with desired properties is challenging due to their large compositional space. While various machine learning (ML) models can predict specific HEA solid-solution phases (SS), predicting high-entropy…
Polymorphism is ubiquitous in crystalline solids. Amorphous solids, such as glassy water and silicon, may undergo amorphous-to-amorphous transitions (AATs). The nature of AATs remains ambiguous, due to diverse system-dependent behaviors and…
Evolution of composition patterns in the annealed, single-crystal surface alloy film is considered in the presence of the spinodal decomposition, the compositional stress and the diffusion anisotropy. While the former two effects contribute…
Understanding electrochemical phenomena at complex liquid solid interfaces requires linking real time structural dynamics with atomic scale interfacial chemistry. Here, we integrate operando synchrotron X-ray fluorescence and diffraction…
The search for effective methods to fabricate bulk single-phase quasicrystalline Al-Cu-Fe alloys is currently an important task. Crucial to solving this problem is to understand mechanisms of phase formation in this system. Here we study…
High-entropy alloys (HEAs) have attracted extensive interest due to their exceptional mechanical properties and the vast compositional space for new HEAs. However, understanding their novel physical mechanisms and then using these…
The discovery and optimization of phase-change and shape memory alloys remain a tedious and expensive process. Here a simple computational method is proposed to determine the ideal phase-change material for a given alloy composed of three…
The mechanical properties of complex concentrated alloys (CCAs) depend on their forming phases and corresponding structures, the prediction of the phase formation for a given CCA is essential to its discovery and applications. 541 sample…
Hypothesis: Immiscible liquids are commonly used to achieve unique functions in many applications, where the breakup of compound droplets in airflow is an important process. Due to the existence of the liquid-liquid interface, compound…
A novel form of amorphous matter characterized by marginal stability was recently discovered in the mean-field theory of structural glasses. Using this approach, we provide complete phase diagrams delimiting the location of the marginally…
Recent experimental results indicate that phosphorus, a single-component system, can have two liquid phases: a high-density liquid (HDL) and a low-density liquid (LDL) phase. A first-order transition between two liquids of different…
Finding a suitable layout represents a crucial task for diverse applications in graphic design. Motivated by simpler and smoother sampling trajectories, we explore the use of Flow Matching as an alternative to current diffusion-based layout…
Amorphous multi-element materials offer unprecedented tunability in composition and properties, yet their rational design remains challenging due to the lack of predictive structure-property relationships and the vast configurational space.…
Identifying drawbacks or insufficiencies in terms of safety is important also in early development stages of safety critical systems. In industry, development artefacts such as components or units, are often reused from existing artefacts…
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…
Method(s) that can reliably predict phase evolution across thermodynamic parameter space, especially in complex systems are of critical significance in academia as well as in the manufacturing industry. In the present work, phase stability…
We study phase segregation in a model alloy undergoing both ordering and decomposition, using computer simulations of Kawasaki exchange dynamics on a square lattice. Following a quench into the miscibility gap we observe an early stage in…
A breakthrough in alloy design often requires comprehensive understanding in complex multi-component/multi-phase systems to generate novel material hypotheses. We introduce a modern data analytics workflow that leverages high-quality…
The high strength of structural aluminium alloys depends strongly on the controlled precipitation of specific intermetallic phases, whose identity and crystal structure can be difficult to predict. Here, we investigate the Al-Pt system,…
We use machine learning methods on local structure to identify flow defects - or regions susceptible to rearrangement - in jammed and glassy systems. We apply this method successfully to two disparate systems: a two dimensional experimental…