Journal
MODERN PHYSICS LETTERS B
Volume 30, Issue 16, Pages -Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0217984916501529
Keywords
First-principles; Mg/MgO interface; heterogeneous nucleation; magnesium alloy
Funding
- National Natural Science Foundation of China [50971024, 51271003, 51375016, 21371158]
- 973 Project in China [2011CB606401]
- Natural Science Foundation of Beijing, China [2142014]
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By means of first-principles density-functional calculations, we studied the surface energy of a nonstoichiometric MgO(1-11) slab, the interfacial energy and interfacial bonding characteristics of Mg-terminated and O-terminated Mg/MgO(1-11) interfaces with three stacking-site (TOP, HCP and FCC sites) models, and the effect of the thickness of Mg films on the O-terminated MgO(1-11) surface. The results indicate that the surface energies of the nonstoichiometric MgO(1-11) slab and interfacial energies of Mg/Mg(1-11) interface depend on Mg chemical potential. We found that the Mg terminated MgO(1-11) surface is more stable than the O-terminated MgO(1-11) surface at high Mg chemical potential, and Mg/MgO(1-11) with FCC stacking-site model is the most stable configuration in the Mg/MgO(1-11) interfaces. The results of the electronic structure reveals that the interfacial bonding of Mg -terminated interface with FCC site model mainly consists of metallic bond and of the O-terminated interface with FCC site model is mainly ionic with a small degree of alpha-type covalent bond. Although the interfacial energy of Mg -terminated Mg/MgO interface with FCC stacking-site model is slightly higher than that of O-terminated Mg/MgO interface, the molten Mg would epitaxially grow on the FCC sites of the Mg -terminated MgO(1-11) surface because of the high evaporation pressure of Mg at high temperature.
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