Journal of Shanghai University(Natural Science Edition) ›› 2023, Vol. 29 ›› Issue (2): 323-.doi: 10.12066/j.issn.1007-2861.2318
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FU Jiahao,ZHANG Boyang,ZHANG Kai,ZHOU Tao,WANG Hao,WU Yongquan
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Abstract: Different molecular dynamics (MD) techniques were used to simulate the solid-ification and annealing processes of hexagonal close-packed (HCP) metal Mg under deep, medium, and shallow undercooling conditions. A newly constructed time-averaged atomic volume spectrum (TAVS) method was then utilized to locate and analyse the trapped va-cancies. The results showed that the vacancy trapping effect worked dramatically during solidification, meaning that the greater the degree of undercooling, the higher was the con-centration of trapped vacancies. In addition, the trapping concentration was much higher than the corresponding equilibrium concentration. Moreover, it was found that HCP-Mg had a certain number of self-interstitial atoms during the solidification process, which con-trasted fully with the more symmetrical face-centred cubic (FCC) metal Al. Finally, the atomic cage of vacancy in HCP-Mg featured a remarkable outward displacement instead of the generally accepted inward displacement of vacancy atoms (VA) in metals.
Key words: vacancy trapping, time-averaged atomic volume spectrum (TAVS), molecular dynamics (MD) simulation, solidi?cation of metals, undercooling degree
CLC Number:
TG111.2
FU Jiahao, ZHANG Boyang, ZHANG Kai, ZHOU Tao, WANG Hao, WU Yongquan. Vacancy trapping during HCP-Mg solidification under different degrees of undercooling[J]. Journal of Shanghai University(Natural Science Edition), 2023, 29(2): 323-.
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URL: https://www.journal.shu.edu.cn/EN/10.12066/j.issn.1007-2861.2318
https://www.journal.shu.edu.cn/EN/Y2023/V29/I2/323