The influence of hydrogen concentration in amorphous carbon films on mechanical properties and fluorine penetration: a density functional theory and <i>ab initio</i> molecular dynamics study
Hwanyeol Park, Daekwang Woo, Jong Myeong Lee, Se Jun Park, Sung‐Woo Lee, Ho Jun Kim, Euijoon Yoon, Gun‐Do Lee
Abstract
carbon due to the significantly high barrier. For the material design of a-C films with adequate doped characteristics, our results can provide a new straightforward strategy to tailor the a-C films with excellent mechanical and other novel physical and chemical properties.
Topics & Concepts
FluorineDensity functional theoryPenetration (warfare)Ab initioAmorphous solidHydrogenMolecular dynamicsMaterials scienceComputational chemistryAmorphous carbonAb initio quantum chemistry methodsCarbon fibersChemical physicsPhysical chemistryChemistryMoleculeComposite materialCrystallographyOrganic chemistryMetallurgyEngineeringComposite numberOperations researchDiamond and Carbon-based Materials ResearchMetal and Thin Film MechanicsGraphene research and applications