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First-principles calculations of diffusion activation energies for designing anti-self-aging biodegradable zinc alloys
Fan, Shihao1,2; Yue, Rui1,2; Li, Song1,2; Yuan, Guangyin1,2; Jin, Zhaohui3
Corresponding AuthorYuan, Guangyin(gyyuan@sjtu.edu.cn) ; Jin, Zhaohui(jinzh@imr.ac.cn)
2021-04-08
Source PublicationJOURNAL OF MATERIALS RESEARCH
ISSN0884-2914
Pages12
AbstractZn alloys are promising materials for application in the fabrication of vascular stents because they have a desirable degradation rate and acceptable biocompatibility. However, the poor thermostability of Zn is one limitation that needs to be addressed in order to broaden their clinical applications. Suppression atomic diffusion is of practical significance when enhancing the thermostability of Zn alloys. The present study seeks to examine lattice diffusion associated with various alloy elements by calculating the diffusion activation energies for nineteen substitutional solutes via first-principles calculations combined with CINEB methods. The calculated activation energies depend strongly on the size and the number of d-electrons of the solute atoms. The trend to improve the thermostability and creep resistance of Zn alloys at ambient temperature can also be predicted using the Nabarro-Herring model. An anti-self-aging Zn-Cu alloy was prepared to verify our calculation results. Therefore, the present work has great significance for the design of biodegradable zinc alloys with improved thermostability. Graphic abstract
KeywordActivation analysis Biomaterial Diffusion Modelling Zinc
Funding OrganizationNational Key Research and Development Program of China ; National Natural Science Foundation of China ; Shanghai International Joint-Innovation Program ; Medical-engineering cross fund, SJTU
DOI10.1557/s43578-021-00177-7
Indexed BySCI
Language英语
Funding ProjectNational Key Research and Development Program of China[2018YFE0115400] ; National Key Research and Development Program of China[2016YFB0701202] ; National Natural Science Foundation of China[51971134] ; Shanghai International Joint-Innovation Program[20520711700] ; Medical-engineering cross fund, SJTU[ZH2018ZDA34] ; Medical-engineering cross fund, SJTU[ZH2018QNA60]
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000639105500001
PublisherSPRINGER HEIDELBERG
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/162466
Collection中国科学院金属研究所
Corresponding AuthorYuan, Guangyin; Jin, Zhaohui
Affiliation1.Shanghai Jiao Tong Univ, Natl Engn Res Ctr Light Alloy Net Forming, Sch Mat Sci & Engn, Shanghai 200240, Peoples R China
2.Shanghai Jiao Tong Univ, Key State Lab Met Matrix Composites, Sch Mat Sci & Engn, Shanghai 200240, Peoples R China
3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Peoples R China
Recommended Citation
GB/T 7714
Fan, Shihao,Yue, Rui,Li, Song,et al. First-principles calculations of diffusion activation energies for designing anti-self-aging biodegradable zinc alloys[J]. JOURNAL OF MATERIALS RESEARCH,2021:12.
APA Fan, Shihao,Yue, Rui,Li, Song,Yuan, Guangyin,&Jin, Zhaohui.(2021).First-principles calculations of diffusion activation energies for designing anti-self-aging biodegradable zinc alloys.JOURNAL OF MATERIALS RESEARCH,12.
MLA Fan, Shihao,et al."First-principles calculations of diffusion activation energies for designing anti-self-aging biodegradable zinc alloys".JOURNAL OF MATERIALS RESEARCH (2021):12.
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