Metadynamics simulations of strontium-vacancy diffusion in 
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Heelweg, Henrik J.; Souza, Roger A. De

doi:10.1103/physrevmaterials.5.013804

Cited by 11 publications

(9 citation statements)

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“…They also ignore entirely a substantial body of evidence. For example, classical simulation methods employing the set of empirical pair potentials (EPP) derived by Pedone et al 47 are able to predict quantitatively the rate of defect migration and its temperature dependence for oxygen-vacancy diffusion in BaTiO 3 , [48][49][50][51] and for oxygen-vacancy diffusion [52][53][54][55][56][57] and strontium-vacancy diffusion [58][59][60] in SrTiO 3 . If ion migration did involve bond breaking and bond formation, such agreement between simulation and experiment would be impossible: there would always be discrepancies, and this is not the case.…”

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confidence: 99%

Perovskite crystal symmetry and oxygen-ion transport: a molecular-dynamics study of perovskite

et al. 2022

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Section: Introductionmentioning

confidence: 99%

Perovskite crystal symmetry and oxygen-ion transport: a molecular-dynamics study of perovskite

et al. 2022

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“…The three terms in Equation () were calculated by applying appropriate MD sampling techniques. [ 60 ]

Δ G_{mig, v}^{‡}

was computed by introducing bias potentials stepwise in metadynamics simulations. The probability density at the initial state of the system P (ξ i ) was obtained from straightforward MD simulations, in which the histogram of the ion's trajectory along ξ is examined.…”

Section: Computational Detailsmentioning

confidence: 99%

“…To get

{⟨ false| \dot{ξ} false| ⟩}_{ξ false(0 false) = ξ^{*}}

, a large number of simulation runs are performed. [ 54,60 ]…”

Section: Computational Detailsmentioning

confidence: 99%

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The Sluggish Diffusion of Cations in CeO₂ Probed through Molecular Dynamics and Metadynamics Simulations

et al. 2023

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Cation diffusion in fluorite‐structured CeO2, 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 means of classical molecular dynamics and metadynamics simulations. Three different mechanisms are examined: migration involving an isolated cerium vacancy, migration involving a cerium vacancy in a defect associate with an oxygen vacancy, and migration involving a cation divacancy. For each mechanism, defect diffusion coefficients are calculated as a function of temperature, from which the respective activation enthalpy of defect migration is obtained. Through comparisons with experimental cation diffusion data (specifically, of the absolute magnitude of the cation diffusivity as well as its activation enthalpy), it is concluded that cation diffusion takes place predominantly neither by isolated vacancies nor by cation vacancy–oxygen vacancy associates but by cation divacancies.

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“…There is extensive literature on the calculation of the free energy difference that relies on thermodynamic integration, which consists of defining a thermodynamic path between initial and final states and integrating over ensemble-averaged enthalpy changes along the path. [126,127] Several methods have been developed such as, for example, umbrella sampling, [128] metadynamics, [129] and free energy perturbation, [130] which have been implemented in most molecular dynamics simulation codes and successfully applied, mainly in the field of biophysics or in other contexts [131][132][133][134][135][136][137][138] but to a less extent to polymer blends for photovoltaics.…”

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A Theoretical Perspective on the Thermodynamic Stability of Polymer Blends for Solar Cells: From Experiments to Predictive Modeling

2022

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An overview of the theoretical/computational methods that allow the study of the thermodynamic stability of the polymer blends for photovoltaics is provided. After discussing the fundamental concepts of thermodynamic blend stability and solubility, including mixing enthalpy and the Flory–Huggins theory, some experimental approaches to determine the interaction parameter and the stability in organic photovoltaic (OPV) are briefly discussed, and the advances in the modeling of polymer blends based on the use of atomistic simulations and multiscale modeling are reviewed. An outlook on the modeling strategies that can have a strong impact on the design of stable blends and to the commercial OPV technologies is given. In particular, the main directions along which major developments are expected are envisaged: multiscale models with improved accuracy or machine learning methods applied to large ab initio datasets, as well as a judicious combination of the two strategies.

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Metadynamics simulations of strontium-vacancy diffusion in SrTiO3

Cited by 11 publications

References 71 publications

Perovskite crystal symmetry and oxygen-ion transport: a molecular-dynamics study of perovskite

Perovskite crystal symmetry and oxygen-ion transport: a molecular-dynamics study of perovskite

The Sluggish Diffusion of Cations in CeO₂ Probed through Molecular Dynamics and Metadynamics Simulations

A Theoretical Perspective on the Thermodynamic Stability of Polymer Blends for Solar Cells: From Experiments to Predictive Modeling

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Metadynamics simulations of strontium-vacancy diffusion in SrTiO3

Cited by 11 publications

References 71 publications

Perovskite crystal symmetry and oxygen-ion transport: a molecular-dynamics study of perovskite

Perovskite crystal symmetry and oxygen-ion transport: a molecular-dynamics study of perovskite

The Sluggish Diffusion of Cations in CeO2 Probed through Molecular Dynamics and Metadynamics Simulations

A Theoretical Perspective on the Thermodynamic Stability of Polymer Blends for Solar Cells: From Experiments to Predictive Modeling

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The Sluggish Diffusion of Cations in CeO₂ Probed through Molecular Dynamics and Metadynamics Simulations