Formation and Classification of Amorphous Carbon by Molecular Dynamics Simulation
Formation and Classification of Amorphous Carbon by Molecular Dynamics Simulation
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DOI：
10.7567/jjap.52.01al04
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发表时间：
2012-07
影响因子：
1.5
通讯作者：
A. Ito;A. Takayama;S. Saito;H. Nakamura
中科院分区：
文献类型：
--
作者：
A. Ito;A. Takayama;S. Saito;H. Nakamura
采用分子动力学模拟方法，研究了富sp3结构的非晶碳的形成机理。解决了高压下石墨向金刚石转变过程中反应性经验键级势不能准确表征非晶碳的问题，并通过沉积非晶碳薄膜，得到了非晶碳的化学结构。此外，一个新的电位模型，这是基于电子分布简化为一个点电荷，通过使用向下折叠的方法。结果表明，在15 GPa压力下，用新势函数进行的分子动力学模拟可以证实石墨向金刚石的转变，这与实验结果相一致，并证实了富sp3的非晶碳的沉积.
By using molecular dynamics simulation, the formation mechanisms of amorphous carbon in a particular sp3-rich structure were researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was resolved in the transition process from graphite to diamond by a high pressure and the deposition of amorphous carbon thin films. Moreover, a new potential model, which is based on the electron distribution simplified as a point charge, was developed by using the downfolding method. As a result, the molecular dynamics simulation with the new potential could demonstrate the transition from graphite to diamond at the pressure of 15 GPa, which agrees with an experimental report and the deposition of sp3-rich amorphous carbon.