Abstract
Adsorption of hydrogen on Al(111), Cu(111), Mg(0001), and Ti(0001) surfaces have been investigated by means of first principles calculation. The calculation of surface energy indicates that Mg(0001) is the most stable surface, while Ti(0001) is the most unstable surface among all the four calculated surfaces. The obtained adsorption energy shows that the interaction between Al and H atoms should be energetically unfavorable, and the adsorption of hydrogen on Mg(0001) surface was found to be energetically preferred. Besides, the stability of hydrogen adsorption on studied surfaces increased in the order of Al(111), Ti(0001), Cu(111), Mg(0001). Calculation results also reveal that hydrogen adsorption on fcc and hcp sites are energetically stable compared with top and bridge sites for Ti(0001), Cu(111), and Mg(0001), while hydrogen adsorbing at the top site of Al(111) is the most unstable state compared with other sites. The calculated results agreed well with results from experiments and values in other calculations.
Highlights
Aluminum alloy has been widely used in the aeronautics industry, space industry, nuclear industry, and military industry for its low density, high strength, and anti-corrosive ability [1,2,3].Numerous efforts have been devoted to improving the quality of aluminum alloy products, so as to meet the increasing demands for high performance from composition and processing technology.It is widely recognized that the first step to ensure the properties of an aluminum component is a high-quality ingot, since it plays a key role in determining the microstructure evolution in subsequent processing steps
The stability of hydrogen adsorption on the studied surfaces increased in the order of Al(111), Ti(0001), Cu(111), Mg(0001)
The adsorption of hydrogen on Al(111), Cu(111), Mg(0001), and Ti(0001) surfaces has been investigated by means of first principles calculation, and several remarks could be drawn from the computation results
Summary
Aluminum alloy has been widely used in the aeronautics industry, space industry, nuclear industry, and military industry for its low density, high strength, and anti-corrosive ability [1,2,3].Numerous efforts have been devoted to improving the quality of aluminum alloy products, so as to meet the increasing demands for high performance from composition and processing technology.It is widely recognized that the first step to ensure the properties of an aluminum component is a high-quality ingot, since it plays a key role in determining the microstructure evolution in subsequent processing steps. Aluminum alloy has been widely used in the aeronautics industry, space industry, nuclear industry, and military industry for its low density, high strength, and anti-corrosive ability [1,2,3]. Numerous efforts have been devoted to improving the quality of aluminum alloy products, so as to meet the increasing demands for high performance from composition and processing technology. It is widely recognized that the first step to ensure the properties of an aluminum component is a high-quality ingot, since it plays a key role in determining the microstructure evolution in subsequent processing steps. In order to prepare such an ingot, the purification process of liquid aluminum alloys prior to casting has a crucial importance. The purpose of purification is to remove impurities from molten metals, which may be in the form of gases, inclusions, or dissolved metals, which may lead to casting defects.
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