Density Functional Theory Study of Magnesium Surface

Shan Qisong Huang; Xiu Lin Zeng; Xue Hai Ju; Si Yu Xu

doi:10.4028/www.scientific.net/AMR.554-556.1609

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 554-556Density Functional Theory Study of Magnesium...

Density Functional Theory Study of Magnesium Surface

Abstract:

Density functional theory (DFT) calculations were performed on seven magnesium surfaces of Mg(100), Mg(010), Mg(001), Mg(110), Mg(101), Mg(011) and Mg(111). The electronic state density was analyzed. The stabilities of the seven surfaces were established. The results indicated that the surface energies are in the range of 0.4610 to 1.0940 J/m², which correspond to the Mg(001) and Mg(101) surfaces respectively. These data agree well with the available experimental result. In addition, it was found that the lower surface energy corresponds to more evenly distributed density of state (DOS), more number of DOS peaks but less height of it.