Two-Dimensional Materials and Complexions for Extreme Conditions: a Computational Approach

At the surface or within an interface, atoms experience a different environment than the atoms that make up the bulk structure as a whole, which is why they behave differently. This opens up the possibility of engineering the material complexion to control the material properties. New functionalized materials with tunable properties can be developed by utilizing low-dimensional structures, such as interface complexions and 2D materials, which are currently in development. The complex transitions that occur in these structures when subjected to extreme conditions significantly impact their mechanical and chemical properties. The extreme conditions of high temperatures and radiation in low-dimensional material structure (i.e., 2D material sand complexion) have been studied in this project. As part of this project, we looked into two different directions, namely, 2D material and interface complexions in the MMLC. In the first case, we investigated the effect of high pressure-induced graphene to diamond phase transformation on the properties of graphene. We have also investigated the effect of chemical radicalization and loading conditions on the thermodynamics of this solid-solid phase transition under extreme conditions, such as high pressure and high temperatures. Secondly, we looked into the effect of the material interface on the radiation damage of MMLC in a laboratory setting. According to our findings, a material's radiation tolerance can be improved by a misoriented interface.