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

Yu Liu; Yuanchun Huang; Zhengbing Xiao; Guangze Jia

doi:10.3390/ma10070816

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

Materials (Basel). 2017 Jul 19;10(7):816. doi: 10.3390/ma10070816.

Authors

Yu Liu^{1

2}, Yuanchun Huang^{3

4

5}, Zhengbing Xiao^{6

7

8}, Guangze Jia^{9

10}

Affiliations

¹ Research Institute of Light Alloy, Central South University, Changsha 410083, China. csuliuyu@csu.edu.cn.
² Nonferrous Metal Oriented Advanced Structural Materials and Manufacturing Cooperative Innovation Center, Central South University, Changsha 410083, China. csuliuyu@csu.edu.cn.
³ Research Institute of Light Alloy, Central South University, Changsha 410083, China. science@csu.edu.cn.
⁴ Nonferrous Metal Oriented Advanced Structural Materials and Manufacturing Cooperative Innovation Center, Central South University, Changsha 410083, China. science@csu.edu.cn.
⁵ College of Mechanical and Electrical Engineering, Central South University, Changsha 410083, China. science@csu.edu.cn.
⁶ Research Institute of Light Alloy, Central South University, Changsha 410083, China. xiaozb@csu.edu.cn.
⁷ Nonferrous Metal Oriented Advanced Structural Materials and Manufacturing Cooperative Innovation Center, Central South University, Changsha 410083, China. xiaozb@csu.edu.cn.
⁸ College of Mechanical and Electrical Engineering, Central South University, Changsha 410083, China. xiaozb@csu.edu.cn.
⁹ Research Institute of Light Alloy, Central South University, Changsha 410083, China. guangzejia@csu.edu.cn.
¹⁰ Nonferrous Metal Oriented Advanced Structural Materials and Manufacturing Cooperative Innovation Center, Central South University, Changsha 410083, China. guangzejia@csu.edu.cn.

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.

Keywords: alloying element clusters; first principles; hydrogen; inclusions; molten 2219 Al alloy.