Date of Graduation

Summer 2019


Master of Science in Materials Science


Physics, Astronomy, and Materials Science

Committee Chair

Ridwan Sakidja


In this study, the synthesis process of a-B­xC:Hy using argon bombardment from the orthocarborane precursor was modeled by using reactive molecular dynamics (MD). Utilizing the MD simulations, the formation of free radicals as a result of ion bombardment was identified and quantified. Then, the densification process that is aided by the mixture of free radicals and orthocarborane was analyzed. The densification process by creating the initial structure composed of free radicals and orthocarborane with active sites created by partially removing some of the hydrogen atoms from the icosahedral cage was also modelled. Overall, a better understanding of the mechanism of the densification of hydrogenated boron carbide and the roles of Ar bombardment and radical species toward the deposition process were obtained.


molecular dynamics simulation, boron carbide, hydrogenated boron carbide, ReaxFF, argon bombardment, amorphous material

Subject Categories

Ceramic Materials | Structural Materials


© Nirmal Baishnab

Open Access