Temperature-Dependent Paracrystalline Nucleation in Atomically Disordered Diamonds

doi:10.1021/acs.nanolett.3c04037

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	Temperature-Dependent Paracrystalline Nucleation in Atomically Disordered Diamonds
	Zhang, Zhongting; Fang, Zhouyu; Wu HA(吴恒安); Zhu, Yinbo
通讯作者	Zhu, Yinbo(zhuyinbo@ustc.edu.cn)
发表期刊	NANO LETTERS
	2023-12-22
卷号	24 期号:1 页码:312-318
ISSN	1530-6984
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.
关键词	paracrystalline diamonds atomically disordered diamonds amorphous carbons free energy surface
DOI	10.1021/acs.nanolett.3c04037
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:001140914400001
关键词[WOS]	MOLECULAR-DYNAMICS ; PYROLYTIC CARBON ; ORDER ; LIQUIDS ; PHASE
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
WOS类目	Chemistry, Multidisciplinary ; Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
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
项目资助者	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
论文分区	一类
力学所作者排名	3
RpAuthor	Zhu, Yinbo
引用统计
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/94092
专题	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.

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