Related papers: Efficient Pourbaix diagrams of many-element compou…

The properties of complexes with transuranium elements have long been the object of research in various fields of chemistry. However, their experimental study is complicated by their rarity, high cost and special conditions necessary for…

A new model is proposed for fusion mechanisms of massive nuclear systems where so-called fusion hindrance exists. The model describes two-body collision processes in an approaching phase and shape evolutions of an amalgamated system into…

The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…

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.…

This work introduces an approach to compute periodic phase diagram of micromagnetic systems by solving a periodic linearized Landau-Lifshitz-Gilbert (LLG) equation using an eigenvalue solver with the Finite Element Method formalism. The…

In this contribution, we present a new Materials Knowledge System framework for microstructure-sensitive predictions of effective stress--strain responses in composite materials. The model is developed for composites with a wide range of…

A machine-learning strategy for investigating the stability of fluid flow problems is proposed herein. The goal is to provide a simple yet robust methodology to find a nonlinear mapping from the parametric space to an indicator representing…

Microstructures forming during ternary eutectic directional solidification processes have significant influence on the macroscopic mechanical properties of metal alloys. For a realistic simulation, we use the well established…

Understanding phase diagrams is essential for material selection and design, as they provide a comprehensive representation of the thermodynamics of mixtures. This work delivers a broad and systematic overview of possible ternary phase…

Understanding ionic transport in halide solid electrolytes is essential for advancing next-generation solid-state batteries. This work demonstrates the effectiveness of fine-tuning the Crystal Hamiltonian Graph Network (CHGNet) universal…

We propose a new approach to constructing a phase diagram using the effective Hamiltonian derived only from a single real-space image produced by scanning tunneling microscopy (STM). Currently, there have been two main methods to construct…

Modern energy systems in vehicles and built infrastructure are governed by high-dimensional dynamics spanning multiple physical domains (e.g., electrical, thermal, mechanical) and timescales. This tutorial paper presents a graph-based…

Solid-state synthesis from powder precursors is the primary processing route to advanced multicomponent ceramic materials. Designing ceramic synthesis routes is usually a laborious, trial-and-error process, as heterogeneous mixtures of…

Realisation of experiments even on small and medium-scale quantum computers requires an optimisation of several parameters to achieve high-fidelity operations. As the size of the quantum register increases, the characterisation of quantum…

Quantum phase estimation (QPE) is the key subroutine of several quantum computing algorithms as well as a central ingredient in quantum computational chemistry and quantum simulation. While QPE strategies have focused on the estimation of a…

The growing interest in using x-ray spectroscopy for refined materials characterization calls for accurate electronic-structure theory to interpret x-ray near-edge fine structure. In this work, we propose an efficient and unified framework…

We present BraWl, a Fortran package implementing a range of conventional and enhanced sampling algorithms for exploration of the phase space of the Bragg-Williams model, facilitating study of diffusional solid-solid transformations in…

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 computation of higher order processes very often involves a large number of diagrams. In addition, it is in general not possible to solve the occurring integrals explicitly and expansions in small quantities have to be performed. This…

Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one…