中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 力学研究所
  3. 中国科学院力学研究所
  4. 非线性力学国家重点实验室
A Comparative Study on Force-Fields for Interstitial Diffusion in α-Zr and Zr Alloys

文献类型：期刊论文

作者Li, Jing6; Shi, Tan6; Zhang, Chen6; Zhang, Ping6; Ibrahim, Shehu Adam6; Sun, Zhipeng5; Li, Yuanming5; Tang, Chuanbao5; Peng Q(彭庆)2,3,4; Lu, Chenyang1,6
刊名MATERIALS
出版日期2024-08-01
卷号17期号:15页码:14
关键词zirconium alloys interstitial diffusion radiation damage interatomic potentials molecular dynamics
DOI10.3390/ma17153634
通讯作者Li, Yuanming(lym_npic@126.com) ; Peng, Qing(pengqing@imech.ac.cn)
英文摘要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.
分类号二类/Q1
WOS关键词POINT-DEFECT DIFFUSION ; ZIRCONIUM ALLOYS ; SIMULATION ; ANISOTROPY ; DEFORMATION ; MECHANISMS ; CORROSION
资助项目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
WOS研究方向Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering ; Physics
语种英语
WOS记录号WOS:001287044200001
资助机构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
其他责任者Li, Yuanming ; Peng, Qing
源URL[http://dspace.imech.ac.cn/handle/311007/96298]  
专题力学研究所_非线性力学国家重点实验室
作者单位1.Xi An Jiao Tong Univ, State Key Lab Multiphase Flow Power Engn, Xian 710049, Peoples R China
2.Guangdong Aerosp Res Acad, Guangzhou 511458, Peoples R China;
3.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China;
4.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China;
5.Nucl Power Inst China, Chengdu 610213, Peoples R China;
6.Xi An Jiao Tong Univ, Dept Nucl Sci & Technol, Xian 710049, Peoples R China;
推荐引用方式
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.
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.

入库方式： OAI收割

来源：力学研究所

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。