Trends in transition metal solute diffusion in metals: The case of tungsten

doi:10.1016/j.commatsci.2020.109638

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	Trends in transition metal solute diffusion in metals: The case of tungsten
	Kong, Xiang-shan 1,2; He, Kang-ni 1; Hou, Jie 1,3; Zhang, T.4 ; Liu, C. S.1
	2020-06-15
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
通讯作者	Liu, C. S.(csliu@issp.ac.cn)
摘要	The solute diffusion regulates many properties and phenomena of metal alloys. Decades of research has led to lots of knowledge of interrelationships between diffusion parameters and transition metal (TM) solutes properties in metals. But none has provided a universal relationship to elucidate the underlying physics of TM solute diffusion in metals. In this paper, we systematically study TM solutes diffusion in tungsten using the first-principles calculations coupled with harmonic transition state theory. We found the solute migration energies vary parabolically across the TM series reaching a maximum at V, Mo, and W for 3d, 4d, and 5d, respectively. The correlation factor is temperature-dependent in an Arrhenius-like way, whose fitted correlation energies and pre-factors are inversely proportional to the solute migration energies. Using the database of TM solute diffusion in tungsten developed here and other existing databases, we identify the role of the matrix metals on the law of solute diffusion. When the atomic radii of matrix metals are larger than TM solutes, the solute diffusion is dominated by metallic bonds between the solute and matrix atoms, whose solute migration energy follows a positive correlation to the melting point of the solute element. While for the reverse case, the solute diffusion is controlled by solute-induced lattice distortions and their solute migration energy shows a negative correlation with the solute radius.
关键词	Transition metal solute Tungsten Solute diffusion First-principles
DOI	10.1016/j.commatsci.2020.109638
关键词[WOS]	GENERALIZED GRADIENT APPROXIMATION ; IMPURITY DIFFUSIVITIES ; SELF-DIFFUSION ; 1ST-PRINCIPLES ; COEFFICIENTS ; ELEMENTS ; DATABASE
收录类别	SCI
语种	英语
资助项目	National Key Research and Development Program of China[2018YFE0308102] ; National Natural Science Foundation of China[11735015] ; National Natural Science Foundation of China[51771185]
项目资助者	National Key Research and Development Program of China ; National Natural Science Foundation of China
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000531814100002
出版者	ELSEVIER
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.hfcas.ac.cn:8080/handle/334002/103256
专题	中国科学院合肥物质科学研究院
通讯作者	Liu, C. S.
作者单位	1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, PO 4 Box 1129, Hefei 230031, Peoples R China 2.Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Shandong, Peoples R China 3.McGill Univ, Dept Min & Mat Engn, Montreal, PQ H3A 0C5, Canada 4.GuangZhou Univ, Sch Phys & Elect Engn, Guangzhou, Peoples R China
推荐引用方式 GB/T 7714	Kong, Xiang-shan,He, Kang-ni,Hou, Jie,et al. Trends in transition metal solute diffusion in metals: The case of tungsten[J]. COMPUTATIONAL MATERIALS SCIENCE,2020,179.
APA	Kong, Xiang-shan,He, Kang-ni,Hou, Jie,Zhang, T.,&Liu, C. S..(2020).Trends in transition metal solute diffusion in metals: The case of tungsten.COMPUTATIONAL MATERIALS SCIENCE,179.
MLA	Kong, Xiang-shan,et al."Trends in transition metal solute diffusion in metals: The case of tungsten".COMPUTATIONAL MATERIALS SCIENCE 179(2020).