Structural Materials Commons^™

Synthesis Of Amorphous Hydrogenated Boron Carbide From Orthocarborane Using Argon Bombardment: A Reaxff Molecular Dynamics Study, Nirmal Baishnab

MSU Graduate Theses

In this study, the synthesis process of a-B­_xC:H_y 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 …