金刚石薄膜异质外延生长的相场模拟

IF 5.1 3区材料科学 Q2 MATERIALS SCIENCE, COATINGS & FILMS

Diamond and Related Materials Pub Date : 2025-09-17 DOI:10.1016/j.diamond.2025.112846

P.E. L'vov , S.V. Bulyarskiy , A.A. Pavlov , Yu.V. Anufriev , V.V. Sen'

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引用次数: 0

摘要

在本研究中，我们建立了异质外延生长过程中固体晶体薄膜形成的现象学相场模型。该模型考虑了晶体相表面能的各向异性，并能够在定义的晶体系统中模拟具有任意面形的纳米晶体的非均质成核和生长动力学。我们以金刚石为例，模拟了不同类型的表面能各向异性对应于立方体系的晶体薄膜的异质外延生长。分析了连续沉积到固体膜形成过程中纳米膜形态的动态变化。在模拟中观察到典型的晶膜生长机制，包括多面纳米晶体的非均质成核和生长、聚并、某些类型的孪晶、晶膜表面台阶和台阶的形成和运动等。在模型中还讨论了晶相一步成核和两步成核的可能机理。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Phase-field simulation of heteroepitaxial growth of diamond films

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Phase-field simulation of heteroepitaxial growth of diamond films

In this study, we develop the phenomenological phase-field model of formation of solid crystalline films during heteroepitaxial growth. The model accounts for the anisotropy of the surface energy of the crystalline phase and enables simulation of heterogeneous nucleation and growth dynamics of the nanocrystals with an arbitrary faceting within the defined crystal system. We simulate the heteroepitaxial growth of crystalline films using the example of diamond for different types of surface energy anisotropy corresponding to the cubic system. The dynamics of the nanosized film morphology are analyzed during the process of continuous deposition up to solid film formation. Typical mechanisms of crystalline film growth are observed in the simulation, including heterogeneous nucleation and growth of faceted nanocrystals, coalescence, some types of twinning, formation and motion of steps and terraces on the crystalline film surface, etc. The probable mechanisms of one-step and two-step nucleation of the crystalline phase are also discussed within the model.

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来源期刊

Diamond and Related Materials 工程技术-材料科学：综合

CiteScore

6.00

自引率

14.60%

发文量

702

审稿时长

2.1 months

期刊介绍： DRM is a leading international journal that publishes new fundamental and applied research on all forms of diamond, the integration of diamond with other advanced materials and development of technologies exploiting diamond. The synthesis, characterization and processing of single crystal diamond, polycrystalline films, nanodiamond powders and heterostructures with other advanced materials are encouraged topics for technical and review articles. In addition to diamond, the journal publishes manuscripts on the synthesis, characterization and application of other related materials including diamond-like carbons, carbon nanotubes, graphene, and boron and carbon nitrides. Articles are sought on the chemical functionalization of diamond and related materials as well as their use in electrochemistry, energy storage and conversion, chemical and biological sensing, imaging, thermal management, photonic and quantum applications, electron emission and electronic devices. The International Conference on Diamond and Carbon Materials has evolved into the largest and most well attended forum in the field of diamond, providing a forum to showcase the latest results in the science and technology of diamond and other carbon materials such as carbon nanotubes, graphene, and diamond-like carbon. Run annually in association with Diamond and Related Materials the conference provides junior and established researchers the opportunity to exchange the latest results ranging from fundamental physical and chemical concepts to applied research focusing on the next generation carbon-based devices.