高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

新金刚石稳定性及晶体结构模型的研究

温斌1; 魏娜然1; 马红军1; 赵纪军2; 李廷举3   

  1. 1. 大连理工大学材料科学与工程学院
    2. 三束材料改性国家重点实验室
    3. 原材料特种制备实验室, 大连 116023
  • 收稿日期:2005-08-01 修回日期:1900-01-01 出版日期:2006-07-10 发布日期:2006-07-10
  • 通讯作者: 温斌

Studies on Stability and Crystal Structure Model of New-diamond from Catalyzed Carbon Black

WEN Bin1*; WEI Na-Ran1; MA Hong-Jun1; ZHAO Ji-Jun2; LI Ting-Ju3   

  1. 1. School of Materials Science and Engineering,
    2. State Key Laboratory of Materials Modification by Laser, Electron and
    Ion Beams
    3. Laboratory of Special Processing of Raw Materials, Dalian University of
    Technology, Dalian 116023, China
  • Received:2005-08-01 Revised:1900-01-01 Online:2006-07-10 Published:2006-07-10
  • Contact: WEN Bin

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被引次数

4

摘要： 利用碳黑催化法制备了新金刚石粉末, 并通过粉末X射线衍射(XRD)对不同时效处理后的新金刚石样品进行表征. 结果表明, 新金刚石是一种亚稳态的相, 在室温下, 随着放置时间的推移其晶体结构发生变化. 根据XRD分析和模拟的XRD图谱, 提出了用具有分数占位的“缺陷金刚石”模型来解释新金刚石结构随时间的变化规律. 在该模型中, 原子的占位数χ为0时, 为面心立方结构(FCC), χ为1时, 为金刚石结构. 密度泛函理论计算结果表明, 随χ的增加, 其结构的稳定性也增加. 可见, 新金刚石是由FCC碳向金刚石结构过渡的中间态结构.

关键词: 新金刚石, XRD, 密度泛函理论

Abstract: After the synthesis of new-diamond by using a method of catalyzed carbon black, the crystal structure of the new-diamond after various aging-treatment time was investigated by X-ray diffraction(XRD). The XRD patterns indicate that the newdiamond was a metastable phase, and the crystal structure of the new-diamond changed with the variation of the aging-treatment time at room temperature. Based on the XRD analysis and simulated XRD pattern,
a“defective diamond”model with a fractional occupation site was proposed
to explain the time-dependent the variation of the new-diamond crystal structure. In this model, the zero occupancy corresponds to a face-central cubic(FCC) crystal, while full occupation leads to a perfect diamond. A density functional theory computation further confirms the trend of increasing the
stability during the evolution from FCC to diamond structure within our model.
Therefore, we suggest that n-diamond is indeed an intermediate state between the FCC structure and diamond structure.

Key words: New-diamond, XRD, Density function theory

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