What question did this study set out to answer?

This research aims to investigate how hydrogen behaves in crystalline and amorphous boron structures using advanced theoretical methods.

Theoretical modeling of electronic properties and diffusion in hydrogen-containing boron structures

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Analysis of hydrogen diffusion in crystalline and amorphous boron structures reveals distinct transport mechanisms.

This research aims to investigate how hydrogen behaves in crystalline and amorphous boron structures using advanced theoretical methods.
Utilized density functional theory to analyze hydrogen behavior in boron structures.
Examined effects of vacancies and hydrogen positioning using a supercell model.
Applied various techniques like landscape flooding algorithm and breadth-first search to study hydrogen transport.
Estimated diffusion coefficients from mean squared displacement analysis at varying temperatures.
Identified two distinct diffusion channels in crystalline boron with energies around 0.35 eV and 1.5 eV.
Observed anomalous diffusion behavior for hydrogen in both crystalline and amorphous boron structures.
Binding energies for hydrogen were approximately 3 eV, consistent with previous studies.
Found that the amorphous structure had fewer low-energy diffusion paths and higher barriers, averaging around 1.4 eV.

Şolomonea et al. (2026) studied this question.

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View Full Paper

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Authors

Analysis of hydrogen diffusion in crystalline and amorphous boron structures reveals distinct transport mechanisms.

This research aims to investigate how hydrogen behaves in crystalline and amorphous boron structures using advanced theoretical methods.
Utilized density functional theory to analyze hydrogen behavior in boron structures.
Examined effects of vacancies and hydrogen positioning using a supercell model.
Applied various techniques like landscape flooding algorithm and breadth-first search to study hydrogen transport.
Estimated diffusion coefficients from mean squared displacement analysis at varying temperatures.
Identified two distinct diffusion channels in crystalline boron with energies around 0.35 eV and 1.5 eV.
Observed anomalous diffusion behavior for hydrogen in both crystalline and amorphous boron structures.
Binding energies for hydrogen were approximately 3 eV, consistent with previous studies.
Found that the amorphous structure had fewer low-energy diffusion paths and higher barriers, averaging around 1.4 eV.

Şolomonea et al. (2026) studied this question.

View Full Paper

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