Publication

First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions

Nicola Marzari
2016
Journal Articles

Abstract

First-principles molecular dynamics simulations have been employed to analyse the proton diffusion in cubic BaZrO3 perovskite at 1300 K. A non-linear effect on the proton diffusion coefficient arising from an applied isometric strain up to 2 % of the lattice parameter, and an evident enhancement of proton diffusion under compressive conditions have been observed. The structural and electronic properties of BaZrO3 are analysed from Density Functional Theory calculations, and after an analysis of the electronic structure, we provide a possible explanation for an enhanced ionic conductivity of this bulk structure that can be caused by the formation of a preferential path for proton diffusion under compressive strain conditions. By means of Nudged Elastic Band calculations, diffusion barriers were also computed with results supporting our conclusions.

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https://infoscience.epfl.ch/entities/publication/9b8f068b-2ad9-40ee-a484-8ca8674675be

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Nicola Marzari
2016
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/9b8f068b-2ad9-40ee-a484-8ca8674675be

About this result

Related concepts (20)

Compressive strength

In mechanics, compressive strength (or compression strength) is the capacity of a material or structure to withstand loads tending to reduce size (as opposed to tensile strength which withstands loads tending to elongate). In other words, compressive strength resists compression (being pushed together), whereas tensile strength resists tension (being pulled apart). In the study of strength of materials, tensile strength, compressive strength, and shear strength can be analyzed independently.

Density functional theory

Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.

Molecular dynamics

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.

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