ICET–a Python library for constructing and sampling alloy cluster expansions
M Ångqvist, WA Muñoz, JM Rahm… - Advanced Theory …, 2019 - Wiley Online Library
Alloy cluster expansions (CEs) provide an accurate and computationally efficient mapping of
the potential energy surface of multi‐component systems that enables comprehensive …
the potential energy surface of multi‐component systems that enables comprehensive …
Substantial oxygen loss and chemical expansion in lithium-rich layered oxides at moderate delithiation
Delithiation of layered oxide electrodes triggers irreversible oxygen loss, one of the primary
degradation modes in lithium-ion batteries. However, the delithiation-dependent …
degradation modes in lithium-ion batteries. However, the delithiation-dependent …
Efficient calculation of the lattice thermal conductivity by atomistic simulations with ab initio accuracy
High‐order force constant expansions can provide accurate representations of the potential
energy surface relevant to vibrational motion. They can be efficiently parametrized using …
energy surface relevant to vibrational motion. They can be efficiently parametrized using …
Construction and Sampling of Alloy Cluster Expansions—A Tutorial
Crystalline alloys and related mixed systems make up a large family of materials with high
tunability that have been proposed as the solution to a large number of energy-related …
tunability that have been proposed as the solution to a large number of energy-related …
Efficient construction of linear models in materials modeling and applications to force constant expansions
Linear models, such as force constant (FC) and cluster expansions, play a key role in
physics and materials science. While they can in principle be parametrized using regression …
physics and materials science. While they can in principle be parametrized using regression …
Anharmonic phonon renormalization and thermal transport in the type-I clathrate from first principles
Effects of strong phonon anharmonicity of a type-I clathrate Ba 8 Ga 16 Sn 30 induced by the
quadruple-well potential of guest atoms were investigated. Phonon transport including a …
quadruple-well potential of guest atoms were investigated. Phonon transport including a …
Polytelluride square planar chain-induced anharmonicity results in ultralow thermal conductivity and high thermoelectric efficiency in Al 2 Te 5 monolayers
Two-dimensional (2D) metal chalcogenides provide rich ground for the development of
nanoscale thermoelectrics, although achieving optimal thermoelectric efficiency is still a …
nanoscale thermoelectrics, although achieving optimal thermoelectric efficiency is still a …
Robust cluster expansion of multicomponent systems using structured sparsity
Identifying a suitable set of descriptors for modeling physical systems often utilizes either
deep physical insights or statistical methods such as compressed sensing. In statistical …
deep physical insights or statistical methods such as compressed sensing. In statistical …
Effective optimization of atomic decoration in giant and superstructurally ordered crystals with machine learning
FT Cerasoli, D Donadio - The Journal of Chemical Physics, 2024 - pubs.aip.org
Crystals with complicated geometry are often observed with mixed chemical occupancy
among Wyckoff sites, presenting a unique challenge for accurate atomic modeling. Similar …
among Wyckoff sites, presenting a unique challenge for accurate atomic modeling. Similar …
Understanding chemical ordering in intermetallic clathrates from atomic scale simulations
M Ångqvist, P Erhart - Chemistry of Materials, 2017 - ACS Publications
Intermetallic clathrates exhibit great variability with respect to elemental composition and
distribution. While this provides a lot of flexibility for tuning properties, it also poses a …
distribution. While this provides a lot of flexibility for tuning properties, it also poses a …