First-principles calculation and experimental study on the influence mechanism of diffusion activation energy of Cu atoms in current-assisted sintering
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摘要: 电流辅助烧结的快速致密化是电致效应的基础之一,将这种机制表征为电场强度对烧结的表观(或扩散)激活能的影响进行了大量实验研究,并且取得显著的进展。本文从第一性原理计算与电流辅助烧结实验两个方面,对晶体Cu在外加电场对扩散激活能的影响规律进行了研究,两者的研究结果揭示扩散激活能在电场或电流作用下呈现出明显规律性的下降趋势。另外,通过改变石墨模具内径来调整电流密度的方式开展电流辅助烧结实验,来验证第一性原理计算与电流辅助烧结实验扩散激活能的下降规律的正相关性。Abstract: The mechanism of rapid densification is one of the bases of the electro-induced effect in current-assisted sintering. This mechanism has been characterized as the effect of electric field intensity on the apparent (or diffusion) activation energy of sintering, and significant progress has been made. In this paper, the effects of applied electric field on the diffusion activation energy of crystal Cu are studied from two aspects of first-principles calculation and current-assisted sintering experiment. The results of the two studies reveal that the diffusion activation energy shows an obvious trend of regular decreasing trend under the action of electric field or current. In addition, to verify the positive correlation of the decreasing rule of two methods, current-assisted sintering experiment was conducted in which the inner diameter of the graphite die was varied to adjust the current density.
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图 14 不同模具内径的
$ \ln ({\raise0.7ex\hbox{${{\text{d}}\dot \rho }$} \mathord{\left/ {\vphantom {{{\text{d}}\dot \rho } {{\text{d}}T}}}\right.} \lower0.7ex\hbox{${{\text{d}}T}$}} \times T) $ 与1/T的关系曲线:(a)8 mm;(b)10 mm;(c)25 mm;(d)30 mmFigure 14. Relationship curves of
$ \ln ({\raise0.7ex\hbox{${{\text{d}}\dot \rho }$} \mathord{\left/ {\vphantom {{{\text{d}}\dot \rho } {{\text{d}}T}}}\right.} \lower0.7ex\hbox{${{\text{d}}T}$}} \times T) $ and 1/T of different die inner diameters: (a) 8 mm; (b) 10 mm; (c) 25 mm; (d) 30 mm表 1 Cu的空位形成能
Table 1. Vacancy formation energy of Cu eV
EVa EPer EVF −397.78 −402.83 1.32 表 2 Cu的扩散激活能
Table 2. Diffusion activation energy of Cu eV
表 3 无电场Cu界面扩散系统各层的空位形成能
Table 3. Vacancy formation energy of each layer of interfacial diffusion system without electric field eV
层数 EVa EPer EVF 第1层 −195.02 −199.32 0.74 第2层 −194.61 1.15 第3层 −194.44 1.32 第4层 −194.44 1.32 -
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