Cover Image

Construction and sampling of alloy cluster expansions -- A tutorial

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Ekborg-Tanner, Pernilla, Rosander, Petter, Fransson, Erik, Erhart, Paul
Format:	Preprint
Published:	2024
Subjects:	Materials Science Computational Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Competing adsorption of H and CO on Pd-alloy surfaces: Mechanistic insight into the mitigating effect of Cu on CO poisoning
by: Ekborg-Tanner, Pernilla, et al.
Published: (2026)

Understanding correlations in BaZrO3:Structure and dynamics on the nano-scale
by: Fransson, Erik, et al.
Published: (2023)

Untangling the Raman spectrum of cubic and tetragonal BaZrO$_3$
by: Rosander, Petter, et al.
Published: (2024)

Impact of Surface Adsorbates and Dimensionality on Templating of Halide Perovskites
by: Fransson, Erik, et al.
Published: (2024)

A Morphotropic Phase Boundary in MA$_{1-x}$FA$_x$PbI$_3$: Linking Structure, Dynamics, and Electronic Properties
by: Hainer, Tobias, et al.
Published: (2025)

Diverse polymorphism in Ruddlesden-Popper chalcogenides
by: Kayastha, Prakriti, et al.
Published: (2025)

Octahedral tilt-driven phase transitions in BaZrS$_3$ chalcogenide perovskite
by: Kayastha, Prakriti, et al.
Published: (2024)

Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra
by: Xu, Nan, et al.
Published: (2023)

Non-Markovian heat production in ultrafast phonon dynamics
by: Qiao, Fredrik Erikssonm Yulong, et al.
Published: (2026)

Dynasor 2: From Simulation to Experiment Through Correlation Functions
by: Berger, Esmée, et al.
Published: (2025)

Tuning the lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering
by: Eriksson, Fredrik, et al.
Published: (2023)

Tailoring hot-carrier distributions of plasmonic nanostructures through surface alloying
by: Fojt, Jakub, et al.
Published: (2023)

Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr$_3$ and MAPbI$_3$
by: Fransson, Erik, et al.
Published: (2023)

Constructing multicomponent cluster expansions with machine-learning and chemical embedding
by: Müller, Yann L., et al.
Published: (2024)

Predicting neutron experiments from first principles: A workflow powered by machine learning
by: Lindgren, Eric, et al.
Published: (2025)

Octahedral Tilting in Halide Double Perovskites: Disentangling Lone-Pair Chemistry and Geometric Effects
by: Baskurt, Mehmet, et al.
Published: (2026)

Optical line shapes of color centers in solids from classical autocorrelation functions
by: Linderälv, Christopher, et al.
Published: (2024)

Efficient method for calculation of low-temperature phase boundaries
by: Svensson, Lucas, et al.
Published: (2026)

Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators
by: Fojt, Jakub, et al.
Published: (2024)

rhodent: A Python package for analyzing real-time TDDFT response
by: Fojt, Jakub, et al.
Published: (2025)

Accelerating Plasmonic Hydrogen Sensors for Inert Gas Environments by Transformer-Based Deep Learning
by: Martvall, Viktor, et al.
Published: (2023)

qNEP: A highly efficient neuroevolution potential with dynamic charges for large-scale atomistic simulations
by: Fan, Zheyong, et al.
Published: (2026)

Small-angle scattering tensor tomography algorithm for robust reconstruction of complex textures
by: Nielsen, Leonard C., et al.
Published: (2023)

Atomic cluster expansion potential for the Si-H system
by: Rosset, Louise A. M., et al.
Published: (2025)

Thermal Stabilization of Defect Charge States and Finite-Temperature Charge Transition Levels
by: Hainer, Tobias, et al.
Published: (2025)

Quantitative predictions of the thermal conductivity in transition metal dichalcogenides: The impact of point defects in MoS$_2$ and WS$_2$ monolayers
by: Mahendran, Srinivisan, et al.
Published: (2023)

General-purpose machine-learned potential for 16 elemental metals and their alloys
by: Song, Keke, et al.
Published: (2023)

Revealing the Low Temperature Phase of FAPbI$_3$ using A Machine-Learned Potential
by: Dutta, Sangita, et al.
Published: (2025)

A comparative study of transformer models and recurrent neural networks for path-dependent composite materials
by: Uvdal, Petter, et al.
Published: (2026)

Full-cycle device-scale simulations of memory materials with a tailored atomic-cluster-expansion potential
by: Zhou, Yuxing, et al.
Published: (2025)

Shining light on short-range atomic ordering in semiconductors alloys
by: Attiaoui, Anis, et al.
Published: (2026)

An argument why the Spinterface model cannot explain the chirality induced spin selectivity effect
by: Fransson, J.
Published: (2026)

Efficient dataset generation for machine learning perovskite alloys
by: Homm, Henrietta, et al.
Published: (2025)

BraWl: Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques
by: Naguszewski, Hubert J., et al.
Published: (2025)

Magnetic transition in B2 Al-Cr-Co alloys
by: Aihemaiti, Haireguli, et al.
Published: (2025)

Exact average many-body interatomic interaction model for random alloys
by: Hodapp, Max
Published: (2024)

Nine-element machine-learned interatomic potentials for multiphase refractory alloys
by: Byggmästar, Jesper, et al.
Published: (2026)

Investigating into mechanisms of high temperature strength of refractory high-entropy alloys
by: Seetharaman, Sai Anandhi, et al.
Published: (2025)

Lattice distortion tuning resistivity invar effect in high entropy alloys
by: Chen, Hao, et al.
Published: (2025)

Empirical tight-binding method for large-supercell simulations of disordered semiconductor alloys
by: Phan, Anh-Luan, et al.
Published: (2024)