First-principles study of Al/A13Ti heterogeneous nucleation interface

First-principles study of Mg(0001)/MgO(1-11) interfaces

“…The difference in interfacial electron densities of TOP, HCP and FCC site-stacking models of Mgterminated interface explains that the interfacial energy for TOP site-stacking model of Mg-terminated interface is the largest of these three stacking models of Mg-terminated interface, and the interfacial energy for the HCP site-stacking model of Mg-terminated interface is close to that for FCC site-stacking model of Mg-terminated interface. In the case of O-terminated interface, the electron density difference maps demonstrate the evidence of electron transfer from the first Mg layer of Mg(0001) to the first O layer of MgO (1)(2)(3)(4)(5)(6)(7)(8)(9)(10)(11), leading to ionic bond formation. For the TOP, HCP and FCC site-stacking models of O-terminated interface, the FCC site-stacking model has the highest interfacial electron density, TOP sitestacking model has the lowest and HCP site-stacking model is moderate between them, leading to the interfacial energies of O-terminated interface in the following order: γ TOP ini > γ HCP ini > γ FCC ini .…”

“…We can calculate surface energy of MgO (1)(2)(3)(4)(5)(6)(7)(8)(9)(10)(11), by using the equation: 29,30 …”

“…We fixed the coordinates of the three layers in the center of the supercell to simulate the bulk-like environment; all other atoms were allowed to fully relax by minimizing the atomic force. interaction causing electron transfers from the first Mg layer of Mg(0001) and the first Mg layer of MgO (1)(2)(3)(4)(5)(6)(7)(8)(9)(10)(11) to the interfacial area between them, which induce the formation of unsaturated metallic bonds. Furthermore, the interfacial electron density of Mg-terminated interface with TOP site-stacking model is the lowest in these three stacking models of Mg-terminated interfaces, while there is no obvious difference in interfacial electron densities between Mg-terminated interface with HCP site-stacking and FCC site-stacking models.…”

“…[8][9][10][11][12][13] In the case of Mg/MgO interface, a previous paper described the first-principles calculational study of the Mg/MgO interface with an orientation relationship of Mg (0001) Mg [011] MgO (111) MgO . 14 The authors analyzed the contradiction between the experimental results for the work of adhesion of molten Mg on MgO(111) surface and the calculated value of O-terminated Mg/MgO interface, and suggested that an important reason for this discrepancy could simply be attributed to the Mg atom deposition on the O-terminated MgO(111) surface without considering the chemical potential dependence of the stability of Mg-terminated and O-terminated MgO (1)(2)(3)(4)(5)(6)(7)(8)(9)(10)(11) surface. This investigation on Mg/MgO interface is theoretically inadequate because the O-terminated interface may not be the reasonable Mg/MgO interface configuration and there is a need to systematically ascertain the interfacial characteristics of Mg-terminated and O-terminated Mg/MgO interfaces based on the effect of chemical potential dependence on MgO surface.…”

“…The interfacial energy and electron structure of Mg-terminated and O-terminated Mg/MgO (1)(2)(3)(4)(5)(6)(7)(8)(9)(10)(11) interfaces with three stacking-site models are systematically studied. Combined with the surface stability of Mg(0001) and the most stable Mg-terminated and Oterminated Mg/MgO (1)(2)(3)(4)(5)(6)(7)(8)(9)(10)(11) interface model, we fully analyze the most reasonable Mg/MgO(1-11) interface configuration, its interfacial bonding characteristic, and the nucleation potency of MgO.…”