Alexander Bonkowski
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View article: Atomate2: Modular workflows for materials science
Atomate2: Modular workflows for materials science Open
High-throughput density functional theory (DFT) calculations have become a vital element of computational materials science, enabling materials screening, property database generation, and training of “universal” machine learning models. W…
View article: Atomate2: modular workflows for materials science
Atomate2: modular workflows for materials science Open
We present atomate2, a composable and interoperable workflow engine that extends its predecessor by leveraging the jobflow library and supporting a wide range of calculators (DFT and MLIPs) for dynamic, high-throughput workflow orchestrati…
View article: Correction: Atomate2: modular workflows for materials science
Correction: Atomate2: modular workflows for materials science Open
Correction for “Atomate2: modular workflows for materials science” by Alex M. Ganose et al. , Digital Discovery , 2025, 4 , 1944–1973, https://doi.org/10.1039/D5DD00019J.
View article: A Single Model for the Thermodynamics and Kinetics of Metal Exsolution from Perovskite Oxides
A Single Model for the Thermodynamics and Kinetics of Metal Exsolution from Perovskite Oxides Open
Exsolution has emerged as an outstanding route for producing oxide-supported metal nanoparticles. For ABO3-perovskite oxides, various late transition-metal cations can be substituted into the lattice under oxidizing conditions and exsolved…
View article: Transforming an Ionic Conductor into an Electronic Conductor via Crystallization: In Situ Evolution of Transference Numbers and Structure in (La,Sr)(Ga,Fe)O<sub>3‐x</sub> Perovskite Thin Films
Transforming an Ionic Conductor into an Electronic Conductor via Crystallization: In Situ Evolution of Transference Numbers and Structure in (La,Sr)(Ga,Fe)O<sub>3‐x</sub> Perovskite Thin Films Open
Mixed‐conducting perovskites are workhorse electrochemically active materials, but typical high‐temperature processing compromises their catalytic activity and chemo‐mechanical integrity. Low‐temperature pulsed laser deposition of amorphou…
View article: Oxygen grain-boundary diffusion in (La,Sr)FeO <sub> 3− <i>δ</i> </sub> perovskite-oxides probed by molecular-dynamics simulations
Oxygen grain-boundary diffusion in (La,Sr)FeO <sub> 3− <i>δ</i> </sub> perovskite-oxides probed by molecular-dynamics simulations Open
Faster grain-boundary diffusion of oxygen has been observed experimentally in polycrystalline samples of Fe-based perovskite oxides at low temperatures, but this behaviour is at present not well understood.
View article: A general expression for the statistical error in a diffusion coefficient obtained from a solid‐state <scp>molecular‐dynamics</scp> simulation
A general expression for the statistical error in a diffusion coefficient obtained from a solid‐state <span>molecular‐dynamics</span> simulation Open
Analysis of the mean squared displacement of species , , as a function of simulation time constitutes a powerful method for extracting, from a molecular‐dynamics (MD) simulation, the tracer diffusion coefficient, . The statistical error in…
View article: The Sluggish Diffusion of Cations in CeO<sub>2</sub> Probed through Molecular Dynamics and Metadynamics Simulations
The Sluggish Diffusion of Cations in CeO<sub>2</sub> Probed through Molecular Dynamics and Metadynamics Simulations Open
Cation diffusion in fluorite‐structured CeO 2 , though far slower than anion diffusion, is an important, high‐temperature process because it governs diverse fabrication and degradation phenomena. Herein, cation diffusion is studied by mean…
View article: High oxygen-vacancy diffusivity predicted for perovskite oxide Ca<sub>0.5</sub>Sr<sub>0.5</sub>Co<sub>0.8</sub>Fe<sub>0.2</sub>O<sub>2.5</sub>
High oxygen-vacancy diffusivity predicted for perovskite oxide Ca<sub>0.5</sub>Sr<sub>0.5</sub>Co<sub>0.8</sub>Fe<sub>0.2</sub>O<sub>2.5</sub> Open
Molecular dynamics (MD) simulations predict that oxygen-vacancy diffusion in Ca 0.5 Sr 0.5 Co 0.8 Fe 0.2 O 2.5 is as fast as in Ba 0.5 Sr 0.5 Co 0.8 Fe 0.2 O 2.5 .
View article: Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics
Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics Open
The physics of heat conduction puts practical limits on many technological fields such as energy production, storage, and conversion. It is now widely appreciated that the phonon-gas model does not describe the full vibrational spectrum in…
View article: Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics
Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics Open
The physics of heat conduction puts practical limits on many technological fields such as energy production, storage, and conversion. It is now widely appreciated that the phonon-gas model does not describe the full vibrational spectrum in…
View article: Phonon calculations for "Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics"
Phonon calculations for "Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics" Open
These are the phonon calculations for R. Hanus, J. George, M. Wood, A. Bonkowski, Y. Cheng, D. L. Abernathy, M. E. Manley, G. Hautier, G. J. Snyder, R. P. Hermann, “Uncovering design principles for amorphous-like heat conduction using two-…
View article: Phonon calculations for "Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics"
Phonon calculations for "Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics" Open
These are the phonon calculations for R. Hanus, J. George, M. Wood, A. Bonkowski, Y. Cheng, D. L. Abernathy, M. E. Manley, G. Hautier, G. J. Snyder, R. P. Hermann, “Uncovering design principles for amorphous-like heat conduction using two-…
View article: Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics
Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics Open
The physics of heat conduction puts practical limits on many technological fields such as energy production, storage, and conversion. It is now widely appreciated that the phonon-gas model does not describe the full vibrational spectrum in…