Mesoscopic and multiscale modelling in materials
The concept of multiscale modelling has emerged over the last few decades to describe
procedures that seek to simulate continuum-scale behaviour using information gleaned from …
procedures that seek to simulate continuum-scale behaviour using information gleaned from …
[HTML][HTML] Computation-accelerated design of materials and interfaces for all-solid-state lithium-ion batteries
The all-solid-state lithium-ion battery is a promising next-generation battery technology.
However, the realization of all-solid-state batteries is impeded by limited understanding of …
However, the realization of all-solid-state batteries is impeded by limited understanding of …
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
S Smidstrup, T Markussen… - Journal of Physics …, 2019 - iopscience.iop.org
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …
professional software engineers in collaboration with academic researchers. While different …
First-principles-based multiscale modelling of heterogeneous catalysis
First-principles-based multiscale models are ever more successful in addressing the wide
range of length and time scales over which material–function relationships evolve in …
range of length and time scales over which material–function relationships evolve in …
Potassium nickel iron hexacyanoferrate as ultra-long-life cathode material for potassium-ion batteries with high energy density
The abundant reserve and low price of potassium resources promote K-ion batteries (KIBs)
becoming a promising alternative to Li-ion batteries, while the large ionic radius of K-ions …
becoming a promising alternative to Li-ion batteries, while the large ionic radius of K-ions …
A practical guide to surface kinetic Monte Carlo simulations
M Andersen, C Panosetti, K Reuter - Frontiers in chemistry, 2019 - frontiersin.org
This review article is intended as a practical guide for newcomers to the field of kinetic Monte
Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for …
Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for …
Defect-interface interactions
Nanostructured materials contain an extremely high density of interfaces. The properties of
these materials when exposed to extreme conditions of radiation dose, stress, deformation …
these materials when exposed to extreme conditions of radiation dose, stress, deformation …
Adaptive machine learning framework to accelerate ab initio molecular dynamics
V Botu, R Ramprasad - International journal of quantum …, 2015 - Wiley Online Library
Quantum mechanics‐based ab initio molecular dynamics (MD) simulation schemes offer an
accurate and direct means to monitor the time evolution of materials. Nevertheless, the …
accurate and direct means to monitor the time evolution of materials. Nevertheless, the …
Progress in accurate chemical kinetic modeling, simulations, and parameter estimation for heterogeneous catalysis
Chemical kinetic modeling in heterogeneous catalysis is advancing in its ability to provide
qualitatively or even quantitatively accurate prediction of real-world behavior because of …
qualitatively or even quantitatively accurate prediction of real-world behavior because of …
Energy landscapes
DJ Wales - Atomic clusters and nanoparticles. Agregats atomiques …, 2002 - Springer
This overview of energy landscapes will focus on some rigorous properties of potential
energy surfaces (PES's), especially the symmetry properties of steepest-descent paths, and …
energy surfaces (PES's), especially the symmetry properties of steepest-descent paths, and …