Temperature-Dependent Paracrystalline Nucleation in Atomically Disordered Diamonds
文献类型：期刊论文
| 作者 | Zhang, Zhongting; Fang, Zhouyu; Wu HA(吴恒安); Zhu, Yinbo |
| 刊名 | NANO LETTERS
 |
| 出版日期 | 2023-12-22 |
| 卷号 | 24期号:1页码:312-318 |
| ISSN号 | 1530-6984 |
| 关键词 | paracrystalline diamonds atomically disordered diamonds amorphous carbons free energy surface |
| DOI | 10.1021/acs.nanolett.3c04037 |
| 通讯作者 | Zhu, Yinbo(zhuyinbo@ustc.edu.cn) |
| 英文摘要 | Atomically disordered diamonds with medium-range order realized in recent experiments extend our knowledge of atomic disorder in materials. However, the current understanding of amorphous carbons cannot answer why paracrystalline diamond (p-D) can be formed inherently different from other tetrahedral amorphous carbons (ta-Cs), and the emergence of p-D seems to be easily hindered by inappropriate temperatures. Herein, we performed atomistic-based simulations to shed light on temperature-dependent paracrystalline nucleation in atomically disordered diamonds. Using metadynamics and two carefully designed collective variables, reversible phase transitions among different ta-Cs can be presented under different temperatures, evidenced by corresponding local minima on the free energy surface and reaction path along the free energy gradient. We found that p-D is preferred in a narrow range of temperatures, which is comparable to real experimental temperatures under the Arrhenius framework. The insights and related methods should open up a perspective for investigating other amorphous carbons. |
| 分类号 | 一类 |
| WOS关键词 | MOLECULAR-DYNAMICS ; PYROLYTIC CARBON ; ORDER ; LIQUIDS ; PHASE |
| 资助项目 | National Natural Science Foundation of China[2022465] ; Youth Innovation Promotion Association CAS[12232016] ; Youth Innovation Promotion Association CAS[12172346] ; National Natural Science Foundation of China[WK2090000049] ; Fundamental Research Funds for the Central Universities[NJ2022002] ; Fundamental Research Funds for the Central Universities[INMD-2022M04] ; Open Fund of Key Laboratory for Intelligent Nano Materials and Devices of the Ministry of Education ; University of Science and Technology of China |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001140914400001 |
| 资助机构 | National Natural Science Foundation of China ; Youth Innovation Promotion Association CAS ; National Natural Science Foundation of China ; Fundamental Research Funds for the Central Universities ; Open Fund of Key Laboratory for Intelligent Nano Materials and Devices of the Ministry of Education ; University of Science and Technology of China |
| 其他责任者 | Zhu, Yinbo |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/94091]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 推荐引用方式 GB/T 7714 | Zhang, Zhongting,Fang, Zhouyu,Wu HA,et al. Temperature-Dependent Paracrystalline Nucleation in Atomically Disordered Diamonds[J]. NANO LETTERS,2023,24(1):312-318. |
| APA | Zhang, Zhongting,Fang, Zhouyu,吴恒安,&Zhu, Yinbo.(2023).Temperature-Dependent Paracrystalline Nucleation in Atomically Disordered Diamonds.NANO LETTERS,24(1),312-318. |
| MLA | Zhang, Zhongting,et al."Temperature-Dependent Paracrystalline Nucleation in Atomically Disordered Diamonds".NANO LETTERS 24.1(2023):312-318. |
入库方式： OAI收割
来源：力学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。