Molecular dynamics simulations of the sputtering of boron and boron oxide surfaces.

ABSTRACT: We employ classical molecular dynamics (MD) simulations to study processes governed by particle-surface interactions. The interatomic potential energy functions are described by a neural network potential (NNP) trained on an extensive set of density functional theory (DFT) calculations in a semi-iterative fashion. Potential construction and simulation set up follow the Behler-Parrinello approach. As a specific example we investigate sputtering, reflection, and adsorption phenomena occurring on boron and boron oxide surfaces under the impact of deuterium atoms, systems that reflect recent developments in materials science. Besides the frequent use of boron surfaces as an oxygen-gathering material in technical applications, boron-based compounds will be used in future fusion devices. Underst

SUBMITTER: Shermukhamedov S 

PROVIDER: S-EPMC12447261 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature