Abstract
Diamonds hold the potential to revolutionize the development of devices by introducing unique properties into next-generation technologies. However, hydrogen is a prevalent impurity in synthetic diamonds and significantly impacts their mechanical properties. In the present investigation, we proposed to comprehend the effect of hydrogen on the stability of the Σ5 (100) grain boundary in diamond at its electronic level. The results show that the hydrogen concentration significantly affects the grain boundary deformation. By applying the nudged elastic band and periodic energy decomposition analysis, we have uncovered the fundamental principle behind the structural changes during hydrogen molecule dissociation within the grain boundaries, as well as the interactions and bonds that influence the overall properties of the system. Results indicate that the dissociation of hydrogen molecules is achieved without any activation energy. The covalent bond is further explained by attractive orbital interactions of hydrogen atom and dangling bonds present within the void of Σ5 (100) grain boundary in diamond. Examination of the mechanical properties of the grain boundaries revealed that a change in the elasticity of the grain boundaries as the concentration of hydrogen increases. The grain boundary energy calculations indicate that the studied Σ5 (100) grain boundary is stable.
Published Version
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