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16 papers · 2 filters
Upscaling from ab initio atomistic simulations to electrode scale: The case of manganese hexacyanoferrate, a cathode material for Na-ion batteries
Yuan-Chi Yang, Eric Woillez, Quentin Jacquet +1
We present a generalizable scale-bridging computational framework that enables predictive modeling of insertion-type electrode materials from atomistic to device scales. Applied to…
Characteristic ferroelectric domains and their dynamic behavior in ordered Pb(ScNb)O
Hiroshi Nakajima, Satoshi Hiroi, Hirofumi Tsukasaki +5
Pb-based perovskites with multiple cations are fascinating materials showing various phenomena such as high piezoelectric, electromechanical, and relaxor properties. While chemical…
Investigating oxides by electrochemical projection of the oxygen off-stoichiometry diagram onto a single sample
Alexander Stangl, Alexander Schmid, Adeel Riaz +10
The oxygen stoichiometry is an essential key to tune functional properties of advanced oxide materials and thus has motivated numerous studies of the oxygen off-stoichiometry diagr…
aLLoyM: A large language model for alloy phase diagram prediction
Yuna Oikawa, Guillaume Deffrennes, Taichi Abe +2
Large Language Models (LLMs) are general-purpose tools with wide-ranging applications, including in materials science. In this work, we introduce aLLoyM, a fine-tuned LLM specifica…
Active Learning for Predicting the Enthalpy of Mixing inBinary Liquids Based on Ab Initio Molecular Dynamics
Quentin Bizot, Ryo Tamura, Guillaume Deffrennes
The enthalpy of mixing in the liquid phase is an important property for predicting phase formation in alloys. It can be estimated in a large compositional space from pair wise inte…
Temperature dependent Resonant X-ray Inelastic Scattering at Ni L3-edge for NaNiO2 and LiNiO2
Quentin Jacquet, Kurt Kummer, Marie Guignard +4
LiNiO2 is a promising cathode material for Li-ion battery but its atomic and electronic structure is under debate. Indeed, two sets of Ni-O distances are identified from local stru…