Anton Van der Ven

Elements: Software to enable first-principles multi-scale simulations

Anton Van der Ven

This poster provides an overview of the CASM software package and how it has been used as part of an NSF-funded ELEMENTS project to predict the thermodynamic and kinetic properties of lithium alloys for all-solid state batteries. New software was developed to …

Elements: Software to enable first-principles multi-scale simulations

Anton Van der Ven

This poster provides an overview of the CASM software package and how it has been used as part of an NSF-funded ELEMENTS project to predict the thermodynamic and kinetic properties of lithium alloys for all-solid state batteries. New software was developed to …

Engineering a Fast Li + -Diffusion Secondary Phase in Sn Anodes for Low-Pressure All-Solid-State Batteries

Dong Ju Lee, Sesha Sai Behara, Sihyun Kim, Jeremiah Thomas et autres

Abstract Alloys are promising anode candidates for all-solid-state batteries (ASSBs) due to their high specific capacities and regulated interphase with the nonflowing solid-state electrolytes (SSEs). However, selection of alloys is constrained by low initial Coulombic efficiency (ICE), which often excludes candidates with …

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Electrochemical and Thermal Control of Continuous Phase Transitions in P2-Na x Ni1/3Mn2/3O2

Dylan A. Edelman, John Cattermull, Jue Liu, Zhelong Jiang et autres

Sodium layered oxides often undergo phase transformations involving ordering or disordering of Na+ upon desodiation, i.e., when cycled as a battery electrode. Accurately characterizing these phases is crucial for understanding functional properties, such as chemical diffusivity. In this work, we reveal that …

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Revealing the Structural-Redox Interplay in the High-Voltage Spinel LiNi0.5Mn1.5O4 Cathode

Graciela E. García Ponte, Sesha Sai Behara, Raphaële J. Clément, Anton Van der Ven

The evolution of transition metal oxide cathodes with cycling is governed by a subtle interplay between redox processes and (local) structural distortions. Here, we use first-principles calculations to monitor the electronic and structural evolution of the spinel LiNi0.5Mn1.5O4 (LNMO) cathode at various …

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A Statistical Mechanical Framework for Predicting Fermi Contact NMR Shifts

Euan N. Bassey, Elias Sebti, Anton Van der Ven, Raphaële J. Clément

Solid-state nuclear magnetic resonance (NMR) spectroscopy is a powerful probe of local chemical environments in functional materials, many of which incorporate paramagnetic transition-metal or rare-earth ions. Unpaired electrons can induce strong electron-nuclear hyperfine interactions, giving rise to large paramagnetic shifts that encode …

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Rapid and Phase–Selective Routes to Layered Na–Ion Cathodes

Matthew A. Wright, Stephen Browne, Enrique Canales Moya, Amelia Reach et autres

Abstract Layered Na–Mn–Fe–O oxides are among the leading cathode candidates for Na-ion batteries owing to their low cost, earth-abundant constituents, and competitive electrochemical performance. Their rich structural chemistry, spanning O-type (octahedral Na) and P-type (prismatic Na) polymorphs with distinct stacking sequences, offers …

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Dataset for "Electrochemical and thermal control of continuous phase transitions in P2-NaxNi1/3Mn2/3O2"

Dylan A. Edelman, John Cattermull, Jue Liu, Zhelong Jiang et autres

X-ray diffraction and neutron diffraction datasets for the P2-NaxNi1/3Mn2/3O2 system. Neutron powder diffraction, ex situ X-ray diffraction, in situ heating X-ray diffraction, and operando coin cell X-ray diffraction

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Electrochemical and thermal control of continuous phase transitions in P2-NaxNi1/3Mn2/3O2

Dylan A. Edelman, John Cattermull, Jue Liu, Zhelong Jiang et autres

Sodium layered oxides often undergo phase transformations involving ordering or disordering of Na+ upon desodiation, i.e., when cycled as a battery electrode. Accurately characterizing these phases is crucial for understanding functional properties, such as chemical diffusivity. In this work, we reveal that …

Electrochemical and thermal control of continuous phase transitions in P2-NaxNi1/3Mn2/3O2

Dylan A. Edelman, John Cattermull, Jue Liu, Zhelong Jiang et autres

Sodium layered oxides often undergo phase transformations involving ordering or disordering of Na+ upon desodiation, i.e., when cycled as a battery electrode. Accurately characterizing these phases is crucial for understanding functional properties, such as chemical diffusivity. In this work, we reveal that …

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Meso‐Scale Modeling of Glide Phase Transformations in Layered Intercalation Compounds

Justin A. Mayer, Maxwell D. Radin, Irene J. Beyerlein, Anton Van der Ven

ABSTRACT Many layered intercalation compounds undergo a series of structural phase transformations during the insertion of guest ions that result in a change in stacking sequence within their 2D building blocks. From the crystallographic viewpoint, a change in stacking sequence can be …

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Prediction of Nb–O Phase Stability and Analysis of Common Defects in BCC Nb and Vacancy-Ordered Rocksalt NbO

Colleen Reynolds, Tresa M. Pollock, Anton Van der Ven

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