CAJ | 학술논문

通过构建含催化剂铁的金刚石仿真模型,进行了金刚石石墨化的三维分子动力学仿真,获得了金刚石在铁基催化剂作用下的石墨化机理.并对化学气相沉积金刚石进行了摩擦化学抛光试验,验证了铁基金属对金刚石石墨化的催化作用.分子动力学仿真结果表明铁原子的存在会降低金刚石石墨化的转变温度,进一步的微观结构分析可以得出,在催化剂作用下的石墨化机理是:铁原子价电子层中的未配对电子与金刚石原子的电子相互作用,形成了化学键,对金刚石原子产生吸引作用,使其逐渐变为石墨结构.所以铁基催化剂具有催化作用的原因就是铁原子价电子层结构中含有未配对的电子,而且与金刚石原子结构符合对准原则.试验结果验证了仿真结论的正确性.研究结果表明,金属铁的存在会加速金刚石石墨化的过程,利于对金刚石刀具的超精密加工.
통과구건함최화제철적금강석방진모형,진행료금강석석묵화적삼유분자동역학방진,획득료금강석재철기최화제작용하적석묵화궤리.병대화학기상침적금강석진행료마찰화학포광시험,험증료철기금속대금강석석묵화적최화작용.분자동역학방진결과표명철원자적존재회강저금강석석묵화적전변온도,진일보적미관결구분석가이득출,재최화제작용하적석묵화궤리시:철원자개전자층중적미배대전자여금강석원자적전자상호작용,형성료화학건,대금강석원자산생흡인작용,사기축점변위석묵결구.소이철기최화제구유최화작용적원인취시철원자개전자층결구중함유미배대적전자,이차여금강석원자결구부합대준원칙.시험결과험증료방진결론적정학성.연구결과표명,금속철적존재회가속금강석석묵화적과정,리우대금강석도구적초정밀가공.
In order to get the graphitization mechanism of diamond under the action of iron-based catalyst, a three-dimensional molecular dynamics (MD) simulation is performed on a particular model containing iron and diamond atoms. And the friction chemical polishing experiments for the chemical vapor deposition (CVD) diamond is conducted to validate the catalytic action of the iron-based metal on diamond graphitization. The results of molecular dynamics simulation show that the presence of iron atoms will reduce the transformation temperature of diamond graphitization. By analyzing the microstructure, the graphitization mechanism with catalyst can be concluded that the chemical bonds are formed by the interaction between the unpaired electrons in the valence shell of iron atoms and the electrons of diamond atoms, which will attract the diamond atoms and make them become graphite structure gradually. For the mechanism of the catalysis of iron for diamond graphitization, there are two critical reasons. On one hand, there are unpaired electrons in the valence shell of the catalytic metal atoms. On the other hand, the structures of the catalytic metal and the diamond conform to the principle of alignment. The experimental results further validate the correctness of the simulation conclusion. Therefore it is concluded that the presence of iron will accelerate the process of diamond graphitization, which is good for the ultra-precision machining of diamond tools.