| A Comparative Study on Force-Fields for Interstitial Diffusion in α-Zr and Zr Alloys | |
| Li, Jing1; Shi, Tan1; Zhang, Chen1; Zhang, Ping1; Ibrahim, Shehu Adam1; Sun, Zhipeng2; Li, Yuanming2; Tang, Chuanbao2; Peng Q(彭庆)3,4,5; Lu, Chenyang1,6 | |
| Corresponding Author | Li, Yuanming([email protected]) ; Peng, Qing([email protected]) |
| Source Publication | MATERIALS
 |
| 2024-08-01 | |
| Volume | 17Issue:15Pages:14 |
| Abstract | Interstitial diffusion is important for radiation defect evolution in zirconium alloys. This study employed molecular dynamics simulations to investigate interstitial diffusion in alpha-Zr and its alloys with 1.0 at.% Nb and 1.0 at.% Sn using a variety of interatomic potentials. Pronounced differences in diffusion anisotropy were observed in pure Zr among the employed potentials. This was attributed to the considerable differences in migration barriers among the various interstitial configurations. The introduction of small concentrations of Nb and Sn solute atoms was found to significantly influence diffusion anisotropy by either directly participating in the diffusion process or altering the chemical environment around the diffusing species. Based on the moderate agreement of interstitial energetics in pure Zr, accurately describing interstitial diffusion in Zr alloys is expected to be more complex. This work underscores the importance of the careful validation and selection of interatomic potentials and highlights the need to understand the effects of solute atoms on interstitial diffusion. |
| Keyword | zirconium alloys interstitial diffusion radiation damage interatomic potentials molecular dynamics |
| DOI | 10.3390/ma17153634 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:001287044200001 |
| WOS Keyword | POINT-DEFECT DIFFUSION ; ZIRCONIUM ALLOYS ; SIMULATION ; ANISOTROPY ; DEFORMATION ; MECHANISMS ; CORROSION |
| WOS Research Area | Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering ; Physics |
| WOS Subject | Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering ; Physics, Applied ; Physics, Condensed Matter |
| Funding Project | National Key Research and Development Program of China[2022YFB1902402] ; National Natural Science Foundation of China[12272378] ; High-level Innovation Research Institute Program of Guangdong Province[2020B0909010003] ; Wuxi key laboratory of integrated circuit testing and reliability ; Chinese Academy of Sciences[XDB0620103] ; Computing Center in Xi'an |
| Funding Organization | National Key Research and Development Program of China ; National Natural Science Foundation of China ; High-level Innovation Research Institute Program of Guangdong Province ; Wuxi key laboratory of integrated circuit testing and reliability ; Chinese Academy of Sciences ; Computing Center in Xi'an |
| Classification | 二类/Q1 |
| Ranking | 1 |
| Contributor | Li, Yuanming ; Peng, Qing |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/96299 |
| Collection | 非线性力学国家重点实验室 |
| Affiliation | 1.Xi An Jiao Tong Univ, Dept Nucl Sci & Technol, Xian 710049, Peoples R China; 2.Nucl Power Inst China, Chengdu 610213, Peoples R China; 3.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China; 4.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China; 5.Guangdong Aerosp Res Acad, Guangzhou 511458, Peoples R China; 6.Xi An Jiao Tong Univ, State Key Lab Multiphase Flow Power Engn, Xian 710049, Peoples R China |
| Recommended Citation GB/T 7714 | Li, Jing,Shi, Tan,Zhang, Chen,et al. A Comparative Study on Force-Fields for Interstitial Diffusion in α-Zr and Zr Alloys[J]. MATERIALS,2024,17,15,:14.Rp_Au:Li, Yuanming, Peng, Qing |
| APA | Li, Jing.,Shi, Tan.,Zhang, Chen.,Zhang, Ping.,Ibrahim, Shehu Adam.,...&Lu, Chenyang.(2024).A Comparative Study on Force-Fields for Interstitial Diffusion in α-Zr and Zr Alloys.MATERIALS,17(15),14. |
| MLA | Li, Jing,et al."A Comparative Study on Force-Fields for Interstitial Diffusion in α-Zr and Zr Alloys".MATERIALS 17.15(2024):14. |
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