東北大学 · Materials Science
Momoji Kubo 교수의 연구실은 분자역학 시뮬레이션과 양자역학 기반 분자 동역학를 활용해 고성능 소재의 표면 처리, 에피택시얼 성장 메커니즘, 그리고 고분자 겔의 기계적 거친도 향상 원리를 규명하는 데 주력하고 있습니다. 특히 다이아몬드, 첨단 산화물 반도체, 다이아몬드와 유사한 탄소 기반 소재(DLC)의 표면 거칠기 및 마찰 거동에 대한 원자구조 수준의 기계적 거동을 해석합니다. 또한 슬라이드링 고분자 겔과 같은 신소재의 거친도 메커니즘을 분자 수준에서 규명하여 실용적 응용 가능성을 높이고자 합니다.
표시된 성과는 수집된 데이터 기준으로 산출되며, 일부 차이가 있을 수 있습니다.
Molecular-dynamics simulations were performed to clarify the structures of SrO and BaO layers on a ${\mathrm{SrTiO}}_{3}(001)$ substrate at the atomic level, and to predict an appropriate buffer layer for ${\mathrm{YBa}}_{2}{\mathrm{Cu}}_{3}{\mathrm{O}}_{7\ensuremath{-}x}/{\mathrm{SrTiO}}_{3}$ heterojunction. The atomic structure of these layers grown on a ${\mathrm{SrTiO}}_{3}(001)$ substrate terminated on the ${\mathrm{TiO}}_{2}$ atomic plane was investigated. From the analysis of the angle di
Ultraflat and damage-free single-crystal diamond is a promising material for use in electronic devices such as field-effect transistors. Diamond surfaces are conventionally prepared by the chemical mechanical polishing (CMP) method, although the CMP efficiency remains a critical issue owing to the extremely high hardness of diamond. Recently, OH radicals have been demonstrated to be potentially useful for improving the CMP efficiency for diamond; however, the underlying mechanisms are still elus
We clarified here an epitaxial growth mechanism of ZnO(0001) surface on an atomic scale, by using molecular-dynamics crystal-growth simulations. It was observed that the crystal growth starts at the step of ZnO(0001), but not at the terrace of ZnO(0001). This phenomenon is clearly justified from the coordination number of adsorbed ZnO molecules on the ZnO(0001) surface. The ZnO molecule can form bonds with the smooth ZnO surface through only single coordination since the topmost surface is const
Slide-ring (SR) gels with slidable cross-linked cyclic molecules exhibit considerably higher fracture toughness than conventional fixed cross-link (FC) gels. However, the mechanical properties of SR gels are still unsatisfactory, and thus, these gels cannot be practically applied. Therefore, molecular scale insights into the fracture mechanism of SR gels are required to improve their mechanical properties. This study conducted tensile strain simulations of FC and SR gels using a coarse-grained m
The super-low friction mechanism of fluorine-terminated diamond-like carbon (F-terminated DLC) is investigated by using our tight-binding quantum molecular dynamics code and compared with that of hydrogen-terminated DLC (H-terminated DLC). Under a contact pressure of 1 GPa, F- and H-terminated DLC show smooth sliding and low friction coefficients of 0.07 and 0.04, respectively. The ion radius of fluorine is larger than that of hydrogen, which leads to the larger asperity of the F-terminated DLC
