2026-05-17T02:32:53Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:mnv5a-gcq37 2026-04-28T13:44:19Z openaire_data community-mcarchive

Lin, Changpeng Xu, Ben Lin, Changpeng Han, Jian Xu, Ben Marzari, Nicola 2026-04-28 <p>Parameter-free calculations of lattice dynamics from first principles have achieved significant progress in the past decades, with a wealth of applications in thermodynamics, phase transitions, and transport properties of materials. Current approaches to derive the interatomic force constants (IFCs) of lattice potential become challenging and sometimes infeasible when going beyond third-order anharmonicity, due to the combinatorial explosion in the number of higher-order IFCs. In this work, we present a robust and user-friendly program, Pheasy, which reliably reconstructs the prescribed potential energy surface of crystalline solids via a Taylor expansion of arbitrarily high order. Given force-displacement datasets, the program enables an efficient and accurate extraction of IFCs using advanced machine-learning algorithms, and further calculates a wide range of harmonic and anharmonic phonon related properties. We show in three prototypical examples how the obtained IFCs have been successfully applied to study anharmonic lattice dynamics and thermal transport. Through these detailed benchmarks, we have also identified the optimal approach for IFC extractions and offered general guidelines for high-fidelity lattice-dynamical simulations, addressing the large uncertainties in the IFCs extracted from existing various schemes. Overall, the Pheasy project aims to create a phonon code ecosystem that connects diverse phonon simulation platforms and offers access to the broad research community.</p> <p>This dataset contains essential data for reproducing the main results of this work. It includes optimized crystal structures, pseudopotentials, as well as displaced supercell configurations, and the corresponding interatomic forces from DFT calculations for extracting interatomic force constants.</p> application/zip text/plain https://doi.org/10.24435/materialscloud:8b-q1 oai:materialscloud.org:mnv5a-gcq37 mcid:2026.91 eng Materials Cloud https://doi.org/10.48550/arXiv.2508.01020 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:90-4h info:eu-repo/semantics/openAccess Creative Commons Attribution Non Commercial 4.0 International https://creativecommons.org/licenses/by-nc/4.0/legalcode phonons lattice dynamics anharmonicity thermal conductivity SNSF First-principles phonon physics using the Pheasy code info:eu-repo/semantics/other