Combined study of phase transitions in the P2-type NaXNi1/3Mn2/3O2 cathode material: experimental, ab-initio and multiphase-field results

S Daubner, M Dillenz, LF Pfeiffer, C Gauckler… - npj Computational …, 2024 - nature.com
The research of new electrode materials such as sodium intercalation compounds is key to
meet the challenges of future demands of sustainable energy storage. For these batteries …

Modeling intercalation in cathode materials with phase-field methods: Assumptions and implications using the example of LiFePO4

S Daubner, M Weichel, D Schneider, B Nestler - Electrochimica Acta, 2022 - Elsevier
The multiphase-field method has great potential to advance future research on battery
materials. In this work, we discuss the modeling of phase-separating intercalation …

Thermodynamics of multi-sublattice battery active materials: from an extended regular solution theory to a phase-field model of LiMnyFe1-yPO4

P Ombrini, MZ Bazant, M Wagemaker… - npj Computational …, 2023 - nature.com
Phase separation during the lithiation of redox-active materials is a critical factor affecting
battery performance, including energy density, charging rates, and cycle life. Accurate …

[HTML][HTML] Domain size control by spinodal decomposition in ferroelectrics

CM Bishop - Acta Materialia, 2024 - Elsevier
Just as fine precipitate dispersions are sought for high yield strength in alloys, nanoscale,
mixed-phase microstructures are sought for high electromechanical performance in oxide …

Triple junction benchmark for multiphase-field and multi-order parameter models

S Daubner, PW Hoffrogge, M Minar, B Nestler - Computational Materials …, 2023 - Elsevier
Due to their ability to encompass complex multi-phase problems, multiphase-field and multi-
order parameter methods are increasing in popularity. Multiple model formulations and …

The Modeling and SOC Estimation of a LiFePO4 Battery Considering the Relaxation and Overshoot of Polarization Voltage

G Zhu, O Wu, Q Wang, J Kang, JV Wang - Batteries, 2023 - mdpi.com
A triple polarization (TP) model is proposed based on the second-order RC hysteresis
equivalent circuit model, in order to more precisely reflect the dynamic and static …

Phase-field simulation for voltage profile of LixSn nanoparticle during lithiation/delithiation

Q Huang, S Daubner, S Zhang, D Schneider… - Computational Materials …, 2023 - Elsevier
Tin has become one of the most promising anode materials due to its large theoretical
capacity. The multi-phase transformations occurring during the (de-) lithiation process have …

Multigrain phase-field simulation in ferroelectrics with phase coexistences: An improved phase-field model

L Fan, W Werner, S Subotić, D Schneider… - Computational materials …, 2022 - Elsevier
A new 3D phase-field model is developed to investigate the evolution of the domain
structure and phase transformation in a ferroelectric material near the morphotropic phase …

Multiphase-field modelling of anisotropic elasticity at finite deformation in Eulerian space

S Daubner, M Reder, N Prajapati, D Schneider… - Journal of …, 2023 - Elsevier
This paper presents a novel computational framework for simulating finite deformation
elasticity in Eulerian space combined with the multi-phase field method. A key novel aspect …

Spinodal decomposition and domain coarsening in a multilayer Cahn-Hilliard model for lithium intercalation in graphite

A Cordoba, M Chandesris, M Plapp - Physical Review E, 2024 - APS
During the intercalation of lithium in layered host materials such as graphite, lithium atoms
can move within the plane between two neighboring graphene sheets, but cannot cross the …