Li, Xiaowei Wang, Aiying Lee, Kwang-Ryeol 2024-01-19T22:03:32Z 2024-01-19T22:03:32Z 2021-09-03 2018-08 0927-0256 https://pubs.kist.re.kr/handle/201004/121075 Amorphous carbon (a-C) films were deposited by molecular dynamics simulation using Tersoff, REBO and AIREBO potentials, respectively. The hybridization and the distributions of both bond angles and lengths as a function of the three potentials were analyzed, and the density and residual stress were calculated. Results revealed that comparing with the Tersoff and REBO potentials, the AIREBO potential gave the more reasonable values of density, hybridization ratio and residual stress. This attributed to that in AIREBO potential, the conjugation effect between the different coordinated atoms was corrected by revising the bond order term, which was responsible for the sp(3) content; while the introduction of long-range Lennard-Jones (LJ) interaction described the compressed graphite structure correctly following the rational density; in particular, both the LJ and torsion interactions were indispensable for the accurate evaluation of residual stress of a-C films. In addition, the simulation result using AIREBO potential suggested no dependence on the processing methods of atom-by-atom deposition and liquid-quenching method. English ELSEVIER SCIENCE BV DIAMOND-LIKE CARBON CHEMICAL-VAPOR-DEPOSITION HYDROCARBONS GROWTH ENERGY EVOLUTION ATOMS XPS Comparison of empirical potentials for calculating structural properties of amorphous carbon films by molecular dynamics simulation Article 10.1016/j.commatsci.2018.04.062 1 COMPUTATIONAL MATERIALS SCIENCE, v.151, pp.246 - 254 COMPUTATIONAL MATERIALS SCIENCE 151 246 254 scie scopus 000434465200028 2-s2.0-85047065811 Materials Science, Multidisciplinary Materials Science Article DIAMOND-LIKE CARBON CHEMICAL-VAPOR-DEPOSITION HYDROCARBONS GROWTH ENERGY EVOLUTION ATOMS XPS Amorphous carbon Molecular dynamics simulation Empirical potential Density and stress Bond structure