• CN：11-2187/TH
  • ISSN：0577-6686
机械工程学报

机械工程学报 ›› 2016, Vol. 52 ›› Issue (20): 23-29.doi: 10.3901/JME.2016.20.023

• 材料科学与工程 • 上一篇    下一篇

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过渡金属作用下的金刚石石墨化机理研究*

郭晓光1, 刘涛1, 翟昌恒1, 苑泽伟2, 金洙吉1, 郭东明1   

  1. 1. 大连理工大学精密与特种加工教育部重点实验室 大连 116023；
    2. 沈阳工业大学机械工程学院 沈阳 110870
  • 出版日期:2016-10-20 发布日期:2016-10-20
  • 作者简介:郭晓光，女，1976年出生，博士，副教授。主要研究方向为超精密加工技术和分子动力学仿真。E-mail：guoxg@dlut.edu.cn刘涛(通信作者)，男，1991年出生，硕士研究生。主要研究方向为超精密加工技术和分子动力学仿真。E-mail：13478953581@163.com
  • 基金资助:
    * 国家自然科学基金(51575083)、创新研究群体科学基金(51321004)和国家重点基础研究发展计划(973计划，2011CB706704)资助项目; 20151021收到初稿，20160519收到修改稿;

Study on the Mechanism of Diamond Graphite with the Action of Transition Metals

GUO Xiaoguang1, LIU Tao1, ZHAI Changheng1, YUAN Zewei2, JIN Zhuji1, GUO Dongming1   

  1. 1. School of Mechanical Engineering ， Dalian University of Technology， Dalian 116023
    , 2. School of Mechanical Engineering， Shenyang University of Technology， Shenyang 110870
  • Online:2016-10-20 Published:2016-10-20

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摘要：

从电子和原子角度解释了过渡金属对金刚石石墨化催化作用的机理，即过渡金属具有空d轨道，并且在某一面上与金刚石(111)面原子符合对准原则。为了验证此结论，基于第一性原理建立铬、铁、钴、钛、铂、铝、铜原子与金刚石原子的作用模型，进行仿真计算，得到不同过渡金属对金刚石石墨化的影响规律。仿真结果表明：Cr、Fe、Co、Ti、Pt作用下的金刚石结构出现不同程度的石墨化现象，而Al、Cu作用下的金刚石无石墨化现象。不同金属作用下金刚石原子结构的平面度由小到大依次为铁、铬、钴、钛、铂、铝、铜;碳原子间方差由小到大依次为铁、铬、钴、铂、钛、铝、铜;系统能量变化由大到小的顺序依次为铁、铬、钴、铂、钛。通过比较，铁、铬、钴原子对金刚石石墨化具有明显的催化作用，铂、钛原子有一定的催化作用，而铝、铜原子则无催化作用。当金属具有空d轨道且与金刚石在一定面上符合对准原则，未配对电子越多，金属对金刚石石墨化的催化作用越强;反之，当金属价电子层无d轨道或d轨道电子是充满状态时，金属对金刚石石墨化无催化作用。该研究为利用金刚石石墨化机理刃磨金刚石刀具提供了理论基础。

关键词: 第一性原理, 对准原则, 未配对电子, 金刚石石墨化

Abstract:

Mechanism of catalytic action of transition metals on the diamond graphite is explained from the perspective of the electronic and atomic. That is, transition metals have empty d orbitals and some plane meets the aligned principle with the (111) plane of diamond structure. In order to verify the conclusion, models of chromium, iron, cobalt, titanium, platinum, aluminum, copper atoms and diamond structure are established based on the first principle. By simulation calculation, regularities of diamond graphitization with the action of different atoms are gained. The simulation results show that with the action of Cr, Fe, Co, Ti and Pt atoms, phenomenon of graphite appears in diamond structure in varying degrees. Al and Cu atoms have no effect on diamond graphite. Plane degree of the diamond structure with the action of metals ascends followed by iron, chromium, cobalt, titanium, platinum, aluminum, copper. The variance of the distance between interphase carbon atoms ascends followed by iron, chromium, cobalt, platinum, titanium, aluminum, copper. Changes of the system energy of the optimized system descend followed by iron, chromium, cobalt, platinum, titanium. By comparison, the iron, chromium and cobalt atoms have obvious catalytic effect on the diamond structure, and platinum and titanium atoms have some catalytic effect, and aluminum and copper atoms have no catalytic effect. When the metal has unpaired electrons in d orbitals and meets the aligned principle on a certain surface, with the increasing of the number of unpaired electrons, it has greater catalytic effect on the diamond structure. On the other hand, when the metal valence electron layer has no d orbital or the d orbital is full, it has no catalytic effect on the diamond structure. The research provides a theoretical basis to machine diamond tools with the use of diamond graphite mechanism.

Key words: alignment principle, first principle, unpaired electron, diamond graphite

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