Envisioning the hydrogen dissociation in & sigma;5 (100) grain boundary in diamond

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 & sigma;5 (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 & sigma;5 (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 & sigma;5 (100) grain boundary is stable.

Automated summary

Diamonds have the potential to revolutionize next-generation technologies with their unique properties, but the presence of hydrogen as a prevalent impurity in synthetic diamonds significantly affects their mechanical properties. This study aims to understand the effect of hydrogen at an electronic level on the stability of the σ5 (100) grain boundary in diamond. The results show that the concentration of hydrogen greatly influences the deformation of the grain boundary, and the dissociation of hydrogen molecules occurs without any activation energy, further explained by attractive orbital interactions with dangling bonds within the void of the σ5 (100) grain boundary. Examination of the mechanical properties reveals a change in elasticity as the hydrogen concentration increases, while grain boundary energy calculations indicate that the studied σ5 (100) grain boundary is stable.