First-principles calculations of diffusion activation energies for designing anti-self-aging biodegradable zinc alloys

doi:10.1557/s43578-021-00177-7

CORC > 金属研究所 > 中国科学院金属研究所

	First-principles calculations of diffusion activation energies for designing anti-self-aging biodegradable zinc alloys
	Fan, Shihao 1,2; Yue, Rui 1,2; Li, Song 1,2; Yuan, Guangyin 1,2; Jin, Zhaohui 3
刊名	JOURNAL OF MATERIALS RESEARCH
	2021-04-08
页码	12
关键词	Activation analysis Biomaterial Diffusion Modelling Zinc
ISSN号	0884-2914
DOI	10.1557/s43578-021-00177-7
通讯作者	Yuan, Guangyin(gyyuan@sjtu.edu.cn) ; Jin, Zhaohui(jinzh@imr.ac.cn)
英文摘要	Zn 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
资助项目	National 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研究方向	Materials Science
语种	英语
出版者	SPRINGER HEIDELBERG
WOS记录号	WOS:000639105500001
资助机构	National Key Research and Development Program of China ; National Natural Science Foundation of China ; Shanghai International Joint-Innovation Program ; Medical-engineering cross fund, SJTU
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/162465]
专题	金属研究所_中国科学院金属研究所
通讯作者	Yuan, Guangyin; Jin, Zhaohui
作者单位	1.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
推荐引用方式 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.