电流辅助烧结Cu原子扩散激活能影响机理第一性原理计算与实验研究  

First-principles calculation and experimental study on the influence mechanism of diffusion activation energy of Cu atoms in current-assisted sintering

作　　者：赵博[1,2] 张晓敏[1,2] 赵志鹏 吴琼[1,2] 高鑫[1,2] ZHAO Bo;ZHANG Xiaomin;ZHAO Zhipeng;WU Qiong;GAO Xin(College of Aerospace Engineering,Chongqing University,Chongqing 400044,China;Chongqing Key Laboratory of Heterogeneous Material Mechanics,Chongqing University,Chongqing 400044,China)

机构地区：[1]重庆大学航空航天学院,重庆400044 [2]重庆大学非均质材料力学重庆市重点实验室,重庆400044

出　　处：《粉末冶金技术》2024年第6期563-572,共10页Powder Metallurgy Technology

基　　金：国家自然科学基金面上项目(11872130);国家自然科学基金面上项目(12272065)。

摘　　要：从第一性原理计算与电流辅助烧结两方面出发,研究了外加电场对晶体Cu扩散激活能的影响规律。结果表明,外加电场和电流使Cu空位产生的难度降低,但是原子迁移能几乎不变,导致扩散激活能在达到电场强度(电流密度)阈值(2 V·Å^(‒1)(307.1 A·cm^(‒2)))后略有下降,超过阈值后会剧烈下降,最终在电场强度(电流密度)达到5 V·Å^(‒1)(708.5 A·cm^(‒2))后,由于空位形成能逐渐下降到0,扩散激活能下降至临界值,扩散激活能临界值相比于阈值对应的扩散激活能降低了约60.2%。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,实验结果与第一性原理计算模拟结果呈现较好的正相关性。The effect of the applied electric field on the diffusion activation energy of Cu crystal was studied by the first-principles calculation and current assisted sintering.The results show that the applied electric field and current reduce the difficulty of Cu vacancy generation,but the atomic migration energy is almost unchanged,resulting in a slight decrease in diffusion activation energy after reaching the electric field intensity(current density)threshold(2 V·Å^(‒1)(307.1 A·cm^(‒2))),and a sharp decrease after exceeding the threshold;finally,after the electric field intensity(current density)reaching 5 V·Å^(‒1)(708.5 A·cm^(‒2)),the vacancy formation energy gradually decreases to 0,the diffusion activation energy drops to the critical value,and the critical value of diffusion activation energy decreases by about 60.2%compared with that of the threshold value.The diffusion activation energy shows a regular decline trend under the action of electric field or current,and the experimental results show a good positive correlation with the first-principle simulation results.

关 键 词：激活能 第一性原理 电流辅助烧结 快速致密化 

分 类 号：TF124.1[冶金工程—粉末冶金]