6AM2-C-6 Tight-Binding量子分子動力学法と第一原理分子動力学法による窒化炭素腹界面の低摩擦機構に関する研究(6AM2-C OS6 マイクロナノトライボロジー(1))

Abstract

We performed friction simulations of hydrogen terminated carbon nitride (H-CNX) using our first-principles molecular dynamics (FPMD) and tight-binding quantum chemical molecular dynamics (TB-QCMD) simulators. In FPMD simulation, H-CN_X showed low friction coefficient of 0.15 and 0.10 at 5 and 10 GPa, respectively. This is because terminated hydrogen atoms prevented the bond generation at the films interface. In TB-QCMD simulation, under 1 GPa, H-CN_X and H-DLC also showed low friction coefficients of 0.05 because terminated hydrogen atoms prevented the bond generation at the films interface. On the other hand, under 5 GPa, while H-CN_X showed a low friction coefficient of 0.07, a friction coefficient of H-DLC takes a high value of 0.42. Although C-C bonds were generated at the interface of H-DLC films under high pressure, nitrogen atoms of H-CN_X prevented C-C bond generation at the interface. We found that H-CN_X is more stable and shows lower friction than H-DLC under high pressure.