Mn ion dissolution from MnS: a density functional theory study

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	Mn ion dissolution from MnS: a density functional theory study
	Y. J. Wang; P. Hu; X. L. Ma
	2013
发表期刊	Physical Chemistry Chemical Physics
ISSN	1463-9076
卷号	15 期号:40 页码:17112-17117
摘要	The dissolution of MnS inclusions could induce pitting corrosion in stainless steels, but its dissolution mechanism is poorly understood at the atomic scale. With the help of ab initio molecular dynamics calculations, one inevitable step in the dissolution of MnS is studied by simulating the process of one Mn ion leaving the surface. The reaction mechanism is determined to contain three steps with two large barriers and a small one, leading to two slow steps in the Mn ion dissolution. Comparing to the Na ion dissolution from NaCl, the barriers of the Mn ion dissolution are much larger, which is a reflection of their different electronic structures.
部门归属	[wang, y. j. ; ma, x. l.] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. [hu, p.] queens univ belfast, sch chem & chem engn, belfast bt9 5ag, antrim, north ireland. ; hu, p (reprint author), queens univ belfast, sch chem & chem engn, belfast bt9 5ag, antrim, north ireland. ; p.hu@qub.ac.uk ; xlma@imr.ac.cn
关键词	Initio Molecular-dynamics Stainless-steel Pitting Corrosion Sulfide Inclusions Surface-analysis Water Initiation Mechanisms Catalysis Insight
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71564
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. J. Wang,P. Hu,X. L. Ma. Mn ion dissolution from MnS: a density functional theory study[J]. Physical Chemistry Chemical Physics,2013,15(40):17112-17117.
APA	Y. J. Wang,P. Hu,&X. L. Ma.(2013).Mn ion dissolution from MnS: a density functional theory study.Physical Chemistry Chemical Physics,15(40),17112-17117.
MLA	Y. J. Wang,et al."Mn ion dissolution from MnS: a density functional theory study".Physical Chemistry Chemical Physics 15.40(2013):17112-17117.