Mg对SiC中He原子向表面扩散的排斥效应:辐照和退火实验与第一性原理计算相结合

IF 18.6 1区 材料科学 Q1 MATERIALS SCIENCE, CERAMICS
Min Liu, Qiqi Li, Jun Hui, Yongfeng Yan, Renduo Liu, Biao Wang
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引用次数: 0

摘要

本研究通过辐照、退火实验和第一性原理计算,研究了Mg对3C-SiC中He气泡形成和He原子扩散行为的影响。TEM结果表明,He&Mg辐照后的SiC形成了两条损伤带。在退火过程中,Mg可以阻止He原子向表面扩散,从而在远离Mg注入区域的更深区域形成He气泡,有助于避免表面起泡。然后进行第一性原理计算来探索Mg对SiC中He行为的影响。计算了这些元素的溶液能、结合能、电荷密度、键长和晶体轨道哈密顿居数来确定它们的状态。结果表明,He与Mg之间的结合力较弱,Mg可以增加He的扩散能垒。AIMD模拟表明,Mg可以使He处于高能不稳定状态,并迫使He原子向远离Mg的空位移动,这解释了实验结果。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Repelling effects of Mg on the diffusion of He atoms towards surface in SiC: Irradiation and annealing experiments combined with the first-principles calculations
In this study, the effects of Mg on the formation of He bubbles and diffusion behavior of He atoms in 3C-SiC were investigated by irradiation and annealing experiment as well as the first-principles calculations. TEM results indicated that two damage bands were formed in the He&Mg irradiated SiC. During annealing, Mg could prevent He atoms from diffusing to the surface, resulting in the formation of He bubbles in the deeper areas far from the Mg-implanted regions, which is helpful to avoid the surface blisters. First-principles calculations were then performed to explore the effects of Mg on the He behavior in SiC. The solution energy, binding energy charge density, bond length, and crystal orbital Hamiltonian population of these elements were calculated to identify their states. The results suggested that the binding capacity between He and Mg was weak, and Mg could increase the diffusion energy barrier of He. AIMD simulation showed that Mg could make He in a high-energy unstable state, and force He atom to move toward the vacancy away from Mg, which explains the experimental results.
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来源期刊
Journal of Advanced Ceramics
Journal of Advanced Ceramics MATERIALS SCIENCE, CERAMICS-
CiteScore
21.00
自引率
10.70%
发文量
290
审稿时长
14 days
期刊介绍: Journal of Advanced Ceramics is a single-blind peer-reviewed, open access international journal published on behalf of the State Key Laboratory of New Ceramics and Fine Processing (Tsinghua University, China) and the Advanced Ceramics Division of the Chinese Ceramic Society. Journal of Advanced Ceramics provides a forum for publishing original research papers, rapid communications, and commissioned reviews relating to advanced ceramic materials in the forms of particulates, dense or porous bodies, thin/thick films or coatings and laminated, graded and composite structures.
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