Here we have combined topological analysis, density functional theory (DFT) modeling, operando neutron diffraction, and machine learning algorithms within the comparative analysis of known widely LiNiO2 (LNO) LiNi0.8Co0.15Al0.05O2 (NCA) cathode materials. Full configurational spaces mentioned materials during delithiation were set using approach starting from 2 × 1 supercell (12 formula units in total) LNO structure (space group R3̅m). Several types DFT models applied for structural...

Robust solutions combining computational chemistry and data-driven approaches are in high demand various areas of materials science. For instance, such methods can use machine learning models trained on a limited dataset to make structure-to-property predictions over large search spaces. This paper examines the impact data selection mechanisms thermodynamic property assessments for chemically modified lead halide perovskite γ-CsPbI3 non-perovskite δ-CsPbI3. disordered states these phases,...

Metal–organic frameworks (MOFs) need a high mechanical stability to be robust for industrial applications, like gas storage and catalysis. Their adsorption properties also correlate with the structure flexibility, which leads so-called breathing phenomenon. Finding relations between geometrical topological descriptors is important explaining predicting behavior of both synthesized hypothetical MOFs. To address this, we present full tensor DFT analysis second-order elastic constants 22 either...

The discovery of new catalysts is one the significant topics computational chemistry as it has potential to accelerate adoption renewable energy sources. Recently developed deep learning approaches such graph neural networks (GNNs) open opportunity significantly extend scope for modelling novel high-performance catalysts. Nevertheless, representation particular crystal structure not a straightforward task due ambiguous connectivity schemes and numerous embeddings nodes edges. Here we present...

We develop tools for extracting new information on crystal structures from crystallographic databases and show how to use these in the design of coordination compounds.

This work suggests that topological analysis can adequately explain the ion conductivity in complex hydrides.

We present a comprehensive study on the influence of Ti doping K+ migration in K1–xFe1–xTixO2 solid electrolyte. A novel approach is proposed which based modeling configurational spaces (CSs) and full sets inequivalent pathways by means density functional theory (DFT) calculations machine learning (ML) techniques. 2 × 1 supercell (32 formula units) low-temperature polymorph KFeO2 compound with space group symmetry Pbca was used. For three lowest contents (x = 0.03, 0.06, 0.09), all...

Intermetallics contribute significantly to our current demand for high-performance functional materials. However, understanding their chemistry is still an open and debated topic, especially complex compounds such as approximants quasicrystals. In this work, targeted topological data mining succeeded in (i) selecting all known Mackay-type approximants, (ii) uncovering the most important geometrical chemical factors involved formation, (iii) guiding experimental work obtain a new binary Sc–Pd...

Intermetallic compounds formed by two or more metals are characterized wide structural diversity. The design of complex intermetallics, such as quasicrystals their approximants, is a challenging scientific problem. We present hybrid computational approach for searching new stable 1/1 Mackay-type quasicrystal approximants in Sc-rich intermetallics. For the Sc-Rh, Sc-Pd, Sc-Ir, and Sc-Pt systems, we developed routine generation simplified composition/configuration spaces that contain up to...

Abstract Model growth of fullerene C 60 clusters in the solution N‐methyl‐2‐pyrrolidone (NMP) is considered frame nucleation theory. In addition to previous models, reason for supersaturation caused cluster formation related appearance new –NMP complexes with NMP. The dissolution process taken into account. Different regimes proposed models depending on kinetic parameters are distinguished and analyzed.

The problem of describing the experimental small-angle neutron scattering (SANS) from diluted solutions saturated monocarboxylic acids with short chain lengths (myristic and stearic acids) in deuterated decalin is considered. method classical molecular dynamics simulation (MDS) used to obtain atomic number density distributions, and, as a consequence, length (SLD) distribution solute–solvent interface area (about 1 nm around acid molecules), assuming molecules be rigid non-associated...

A molecular dynamics (MD) simulation of the organic compounds trans- and cis-decalin is performed with adjustment their experimentally observed densities. For a trans-decalin model system, energy structural properties are studied for different atomic charge distributions. The relationship between main interaction forces (Coulombic van der Waals) systems has been examined, status governing nature processes in crystal or liquid phases established. obtained results on density peculiarities...

We present and test a procedure for selection of migration ion pathways, which is fast rests upon topological analysis model electron density distributions big sets promising solid electrolytes with known structure. The main idea the proposed approach to identify disposition critical points (CPs), namely, cage CPs, ring calculated procrystal analyze their connectivity. results obtained number potassium selected show positive correlation between energies within functional theory approaches...

Modification of existing solid electrolyte and cathode materialsis a topic interest for theoreticians experimentalists. In particular, itrequires elucidation the influence dopants on characteristics thestudying materials. For reason high complexity theconfigurational space doped/deintercalated systems, application thecomputer modeling approaches is hindered, despite significant advances ofcomputational facilities in last decades. this study, we propose scheme,which allows to reduce set...

Here we present results of density functional theory (DFT) study delithiated structures layered LiNiO2 (LNO, Li12Ni12O24 model) cathode material and its doped analogue LiNi 0.833 Co 0.083 Al 0.083O2 (N 10 C 1 A , Li 12 Ni CoAlO 24 model). The paper is aimed at independent elucidation doping dispersion interaction effects on the structural stability materials studied. For this purpose, LNO N configurational spaces consisting 87 4512 crystallographically configurations (obtained starting from...

<title>Abstract</title> FeRh-based alloys have attracted considerable interest for their magnetic phase transitions and significant magnetocaloriceffects. These properties make them promising candidates fundamental research practical applications in areasincluding cooling targeted drug delivery. A primary concern regarding is Rhodium’s highcost. potential strategy to alleviate these issues involves partially substituting Rhodium with a transition metal (therebyreducing its concentration...

Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method new materials design, the issues its robustness, reliability, stability are still not resolved even discussed enough. To highlight it, in this work we composed series nested intermetallic approximants quasicrystals datasets trained various machine learning models on them correspondingly. Our qualitative and, what more important, quantitative assessment difference predictions...