NDLI: Chlorine adsorption on Mg, Ca, and MgCa surfaces.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Zhou, Peng Zhou, Chen Gong, H. R.
Description	Country affiliation: China Author Affiliation: Zhou P ( State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083, China.)
Abstract	The surface energies and work functions of Mg, Ca, and MgCa surfaces are derived by means of first principles calculation, and it is found that the Ca-terminated B2 MgCa surfaces have much lower surface energies than corresponding Mg-terminated surfaces. Moreover, calculations reveal that the adsorption energy of Cl atom on Ca (111) surface is much lower than that on Mg (0001) surface due to a stronger CaCl bond than MgCl, and that for MgCa (110) surface, various possible adsorption of Cl atoms are investigated and the most energetically preferred site is found. In addition, the magnitude of adsorption energies suggest that the corrosion resistance of MgCa (110) surface against Cl atom would be located between those of Mg (0001) and Ca (111) surfaces. The relative stability of various adsorption sites is discussed by means of electronic structures, and the present calculated results are in good agreement with experimental results in the literature.
File Format	HTM / HTML
ISSN	09284931
Issue Number	7
Volume Number	33
e-ISSN	18730191
Journal	Materials Science and Engineering: C
Language	English
Publisher	Elsevier
Publisher Date	2013-10-01
Publisher Place	Netherlands
Access Restriction	Subscribed
Subject Keyword	Discipline Materials Science Calcium Chemistry Chlorine Magnesium Adsorption Dimerization Surface Properties Thermodynamics Journal Article Research Support, Non-u.s. Gov't
Content Type	Text
Resource Type	Article
Subject	Mechanics of Materials Biomaterials Condensed Matter Physics Bioengineering Mechanical Engineering

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