New insight of Ca element refining grain structure in commercial purity Mg based on the first-principle calculation

ABSTRACT

The first-principle calculation was used to understand new insight of Ca element refining grain structure in commercial purity Mg. Negative adsorption energy, strong ionic bond and negative shift of partial density of states verify that Ca element is readily adsorbed on the surface of MgO. Combined with analysis of interfacial bonding between Mg₂Ca and α-Mg, new insight of Mg₂Ca layer formed via Ca adsorption efficiently nucleating α-Mg was proposed. Adsorption of other alkaline earth elements (Be, Sr or Ba) and the crystallographic feature of Be, Mg₁₇Sr₂ and Mg₁₇Ba₂ along with the experimental results further consolidate new insight of Ca element refining grain structure in commercial purity Mg.

KEYWORDS:

• Heterogeneous nucleation
• adsorption
• Mg₂Ca/Mg interface
• first-principles calculation
• magnesium alloy
• solidification

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work is financially supported by Anhui Provincial Natural Science Foundation [1808085ME123, 1908085MF197], the Projects of International Cooperation and Exchanges in Anhui Provincial Key Project of Research and Development Plan [1804b06020363], Priority Funding Scheme for Innovative Projects for Overseas Chinese Students in Anhui Province, EPSRC under grant numbers of EP/H026177/1 for the EPSRC Centre – LiME and EP/I038616/1 for the TARF-LCV programme.