Related papers: HEX: High-pressure Elemental Xstals, a complete Da…
In this lecture we review high-pressure phase transition sequences exhibited by simple elements, looking at the examples of the main group I, II, IV, V, and VI elements. General trends are established by analyzing the changes in…
A comprehensive thermochemical database is constructed based on high-throughput first-principles phonon calculations of over 3000 atomic structures in Ni, Fe, and Co alloys involving a total of 26 elements including Al, B, C, Cr, Cu, Hf,…
An easily available resource of common crystal structures is essential for researchers, teachers, and students. For many years this was provided by the U.S. Naval Research Laboratory's $Crystal\ Lattice\ Structures$ web page, which…
The last decade showed an impressive observational effort from the photometric and spectroscopic point of view for ancient stellar clusters in our Galaxy and beyond. The theoretical interpretation of these new observational results requires…
We present a novel method for predicting binary phase diagrams through the automatic construction of a minimal basis set of representative templates. The core assumption is that any materials space can be divided into a small number of…
In this letter we propose a new methodology for crystal structure prediction, which is based on the evolutionary algorithm USPEX and the machine-learning interatomic potentials actively learning on-the-fly. Our methodology allows for an…
High-quality total scattering data, a key tool for understanding atomic-scale structure in disordered materials, require stable instrumentation and access to high momentum transfers. This is now routine at dedicated synchrotron…
In this series of two papers we present a high dispersion spectroscopic analysis of 8 candidate extremely metal poor stars selected from the Hamburg/ESO Survey and of 6 additional very metal poor stars. We demonstrate that with suitable…
Iron oxides and oxyhydroxides are challenging to model computationally as competing phases may differ in formation energies by only several kJ/mol, they undergo magnetization transitions with temperature, their structures may contain…
Tailoring the chemical composition of a high entropy oxide (HEO) is a powerful approach to enhancing desirable material properties. However, the targeted synthesis of HEO materials is often hindered by competing stabilizing and…
We construct simulated galaxy data sets based on the High Energy X-ray Probe (HEX-P) mission concept to demonstrate the significant advances in galaxy science that will be yielded by the HEX-P observatory. The combination of high spatial…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
HEXME consists of tetrahedral meshes with tagged features, and of a workflow to generate them. The main purpose of HEXME meshes is to enable consistent and fair evaluation of hexahedral meshing algorithms and related techniques. The…
We present an ensemble machine-learning approach for composition-based, structure-agnostic screening of candidate superconductors among ternary hydrides under high pressure. Hydrogen-rich hydrides are known to exhibit high superconducting…
MAX phases (M$_{n+1}$AX$_n$), precursors to MXenes, span a vast compositional space, motivating efficient computational screening for synthesisable candidates. We employ CrystaLLM$-\pi$, a large language model fine-tuned on 6,179 double…
Generative models for materials, especially inorganic crystals, hold potential to transform the theoretical prediction of novel compounds and structures. Advancement in this field depends on robust benchmarks and minimal, information-rich…
High-entropy oxides (HEOs) are a new class of materials that are promising for a wide range of applications. Designing HEOs needs to consider both geometric compatibility and electrical equilibrium. However, there is currently no available…
Crystal structure design is important for the discovery of new highly functional materials because crystal structure strongly influences material properties. Crystal structures are composed of space-filling polyhedra, which affect material…
We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…
Good agreement was found between experimental Vickers hardnesses, $H_\text{v}$, of a wide range of materials and those calculated by three macroscopic hardness models that employ the shear and/or bulk moduli obtained from: (i) first…