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

doi:10.1016/j.commatsci.2020.109638

	Trends in transition metal solute diffusion in metals: The case of tungsten
	Kong, Xiang-shan 2,3; He, Kang-ni 2; Hou, Jie 2,4; Zhang, T.1; Liu, C. S.2
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2020-06-15
卷号	179
关键词	Transition metal solute Tungsten Solute diffusion First-principles
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2020.109638
通讯作者	Liu, C. S.(csliu@issp.ac.cn)
英文摘要	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.
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]
WOS关键词	GENERALIZED GRADIENT APPROXIMATION ; IMPURITY DIFFUSIVITIES ; SELF-DIFFUSION ; 1ST-PRINCIPLES ; COEFFICIENTS ; ELEMENTS ; DATABASE
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000531814100002
资助机构	National Key Research and Development Program of China ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/103255]
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.GuangZhou Univ, Sch Phys & Elect Engn, Guangzhou, Peoples R China 2.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, PO 4 Box 1129, Hefei 230031, Peoples R China 3.Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Shandong, Peoples R China 4.McGill Univ, Dept Min & Mat Engn, Montreal, PQ H3A 0C5, Canada
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).