Related papers: HEX: High-pressure Elemental Xstals, a complete Da…
Accurate crystal structure determination is critical across all scientific disciplines involving crystalline materials. However, solving and refining inorganic crystal structures from powder X-ray diffraction (PXRD) data is traditionally a…
The term sample dependence describes the troublesome tendency of nominally equivalent samples to exhibit different physical properties. High entropy oxides (HEOs) are a class of materials where sample dependence has the potential to be…
We present a novel technique of sampling the configurations of helical proteins. Assuming knowledge of native secondary structure, we employ assembly rules gathered from a database of existing structures to enumerate the geometrically…
Discovering novel high-entropy alloys (HEAs) with desirable properties is challenging due to the vast compositional space and complex phase formation mechanisms. Efficient exploration of this space requires a strategic approach that…
Using a well defined soft model glass in the framework of Molecular Dynamics simulations, the inherent structures are probed by means of a recently developed deformation protocol that aims to capture the Dynamical Heterogeneities (DH), as…
The imaging platform developed at the High Energy Density - Helmholtz International Beamline for Extreme Fields (HED-HiBEF) instrument at the European XFEL and its applications to high energy density and fusion related research are…
The key to most surface phenomenon lies with the surface structure. Particularly it is the charge density distribution over surface that primarily controls overall interaction of the material with external environment. It is generally…
We demonstrate in this paper that high pressure can promote the reactions between the ionic compounds and H2 molecules and form thermodynamically stable hybrid compounds. Using crystal structure search method based on first principles…
One of the long-standing problems in materials science is how to predict a material's structure and then its properties given only its composition. Experimental characterization of crystal structures has been widely used for structure…
Materials property predictions have improved from advances in machine learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely…
High entropy alloys (HEAs) are multi-principal-element alloys designed for tailorable mechanical performance and have been attracting significant engineering interest, yet their fundamental behaviour under extreme dynamic conditions, such…
The vast compositional and structural landscape of high-entropy oxides (HEOs) grants them a wide range of potentially valuable physicochemical properties. However, the elemental immiscibility and crystal complexity limit their controllable…
\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…
Structural characterization of actinide nanoparticles (NPs) is of primary importance and hard to achieve, especially for non-homogeneous samples with NPs below 3 nm. By combining High Energy X-ray Scattering (HEXS) and…
High entropy alloys (HEAs) are the new class of materials with an attractive combination of tunable mechanical and physicochemical properties. They crystallize mainly in cubic structures, however, for practical applications, HEAs with…
We present a large and updated stellar evolution database for low-, intermediate- and high-mass stars in a wide metallicity range, suitable for studying Galactic and extragalactic simple and composite stellar populations using population…
Even though thermodynamic energy-based crystal structure prediction (CSP) has revolutionized materials discovery, the energy-driven CSP approaches often struggle to identify experimentally realizable metastable materials synthesized through…
Evolutionary crystal structure prediction searches have been employed to explore the ternary Li-F-H system at 300 GPa. Metastable phases were uncovered within the static lattice approximation, with LiF$_3$H$_2$, LiF$_2$H, Li$_3$F$_4$H,…
In materials science, selecting the right synthesis technique for specific compounds is one of the most important steps. High-pressure conditions have a significant effect on the crystal growth processes, leading to the creation of unique…
Structure prediction has become a key task of the modern atomistic sciences, and depends on the rapid and reliable computation of the energy landscape. First principles density functional based calculations are highly reliable, faithfully…