Synthesis of Amorphous Hydrogenated Boron Carbide from Orthocarborane Using Argon Bombardment: A Reaxff Molecular Dynamics Study
Date of Graduation
Master of Science in Materials Science
Physics, Astronomy, and Materials Science
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
Ceramic Materials | Structural Materials
© Nirmal Baishnab
Baishnab, Nirmal, "Synthesis of Amorphous Hydrogenated Boron Carbide from Orthocarborane Using Argon Bombardment: A Reaxff Molecular Dynamics Study" (2019). MSU Graduate Theses. 3416.