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Materials 2017, 10(7), 816; https://doi.org/10.3390/ma10070816

First Principles Study of Adsorption of Hydrogen on Typical Alloying Elements and Inclusions in Molten 2219 Al Alloy

1,2,* , 1,2,3
,
1,2,3
and
1,2
1
Research Institute of Light Alloy, Central South University, Changsha 410083, China
2
Nonferrous Metal Oriented Advanced Structural Materials and Manufacturing Cooperative Innovation Center, Central South University, Changsha 410083, China
3
College of Mechanical and Electrical Engineering, Central South University, Changsha 410083, China
*
Author to whom correspondence should be addressed.
Received: 7 June 2017 / Revised: 8 July 2017 / Accepted: 11 July 2017 / Published: 19 July 2017
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Abstract

To better understand the effect of the components of molten 2219 Al alloy on the hydrogen content dissolved in it, the H adsorption on various positions of alloying element clusters of Cu, Mn and Al, as well as the inclusion of Al2O3, MgO and Al4C3, were investigated by means of first principles calculation, and the thermodynamic stability of H adsorbed on each possible site was also studied on the basis of formation energy. Results show that the interaction between Al, MgO, Al4C3 and H atoms is mainly repulsive and energetically unfavorable; a favorable interaction between Cu, Mn, Al2O3 and H atoms was determined, with H being more likely to be adsorbed on the top of the third atomic layer of Cu(111), the second atomic layer of Mn(111), and the O atom in the third atomic layer of Al2O3, compared with other sites. It was found that alloying elements Cu and Mn and including Al2O3 may increase the hydrogen adsorption in the molten 2219 Al alloy with Al2O3 being the most sensitive component in this regard. View Full-Text
Keywords: first principles; molten 2219 Al alloy; hydrogen; alloying element clusters; inclusions first principles; molten 2219 Al alloy; hydrogen; alloying element clusters; inclusions
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Liu, Y.; Huang, Y.; Xiao, Z.; Jia, G. First Principles Study of Adsorption of Hydrogen on Typical Alloying Elements and Inclusions in Molten 2219 Al Alloy. Materials 2017, 10, 816.

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