[HTML][HTML] AI-enabled materials discovery for advanced ceramic electrochemical cells

IT Bello, R Taiwo, OC Esan, AH Adegoke, AO Ijaola… - Energy and AI, 2024 - Elsevier
Ceramic electrochemical cells (CECs) are promising devices for clean and efficient energy
conversion and storage due to their high energy efficiency, more extended system durability …

Spiral growth of multicomponent crystals: theoretical aspects

A Redkov - Frontiers in Chemistry, 2023 - frontiersin.org
This paper presents recent advances in the theory of multicomponent crystal growth from
gas or solution, focusing on the most common step-flow mechanisms: Burton-Cabrera …

Cocrystal Growth in Organic Semiconductor Thin Films: Simulation of Pentacene, Perfluoropentacene, and Their 1: 1 Blend Deposited On Graphite

E Lorini, L Soprani, L Muccioli - Advanced Theory and …, 2023 - Wiley Online Library
The understanding of crystal formation in thin films and the precise knowledge of the relation
between structure and surface diffusion are two important requirements for the efficient …

Structure Formation of C60 on Insulating CaF2 Substrates: Matching Experiments with Simulations

W Janke, L Höltkemeier, A Kühnle… - Advanced Materials …, 2022 - Wiley Online Library
The epitaxial growth of metallic thin films has been studied intensively, leading to
computational models that can predict diverse morphologies depending on thermodynamic …

The Crystallization of Disordered Materials under Shock Is Governed by Their Network Topology

L Tang, P Srivastava, V Gupta, M Bauchy - Advanced Science, 2023 - Wiley Online Library
When the shock load is applied, materials experience incredibly high temperature and
pressure conditions on picosecond timescales, usually accompanied by remarkable …

Interplay of orientational order and roughness in simulated thin film growth of anisotropically interacting particles

E Empting, N Bader, M Oettel - Physical Review E, 2022 - APS
Roughness and orientational order in thin films of anisotropic particles are investigated
using kinetic Monte Carlo simulations on a cubic lattice. Anisotropic next-neighbor …

Machine learning as a tool to accelerate the search for new materials for metal-ion batteries

VT Osipov, MI Gongola, YA Morkhova, AP Nemudryi… - Doklady …, 2023 - Springer
The search for new solid ionic conductors is an important topic of material science that
requires significant resources, but can be accelerated using machine learning (ML) …

Erratum: Lattice gas study of thin-film growth scenarios and transitions between them: Role of substrate [Phys. Rev. E 103, 023302 (2021)]

E Empting, M Klopotek, A Hinderhofer, F Schreiber… - Physical Review E, 2022 - APS
In this paper we argued that the use of relatively low values for both and ϵ0 gives
information for higher, ϵ0 by invoking a scaling argument for island densities in …

Thin film growth of isotropically and anisotropically interacting particles with lattice KMC simulations

EHB Empting - 2022 - tobias-lib.ub.uni-tuebingen.de
We performed the simulation studies presented in this thesis with the goal of better
understanding the behavior of a thin film growing on a substrate. We used the Kinetic Monte …