Role of generated free radicals in synthesis of amorphous hydrogenated boron carbide from orthocarborane using argon bombardment: A ReaxFF molecular dynamics study

Abstract

In this study, we modeled and analyzed a critical aspect of the synthesis process for a-BxC:Hy i.e. the argon bombardment from the ortho-carborane precursor. Utilizing the reactive molecular dynamics simulations, we identified and evaluated the formation of free radicals as a result of ion bombardment. We found that increasing kinetic energy of ions releases an increasing amount of hydrogen. Thus, hydrogen content in the product can be tuned by varying the ion energy. Overall, our approach allows for a better understanding of the mechanism of Ar bombardment and the role of radical species toward the formation of ortho-carborane network.