ABSTRACT
The relaxed atomic structure of a model ceramic/metal interface, 222MgO/Cu, is simulated, including lattice constant mismatch, using first principles local-density functional theory plane wave pseudopotential methods. The 399-atom computational unit cell contains 36 O and 49 Cu atoms per layer in accordance with the 7/6 ratio of MgO to Cu lattice constants. The atomic layers on both sides of the interface warp to optimize the local bonding. The interface adhesive energy is calculated. The interface electronic structure is found to vary appreciably with the local environment.
ABSTRACT
The three-dimensional (3D) atom-probe technique produces a reconstruction of the elemental chemical identities and three-dimensional positions of atoms field evaporated from a sharply pointed metal specimen, with a local radius of curvature of less than 50 nm. The number of atoms collected can be on the order of one million, representing an analysis volume of approximately 20 nm x 20 nm x 200 nm (80,000 nm(3)). This large amount of data allows for the identification of microstructural features in a sample, such as grain or heterophase boundaries, if the feature density is large enough. Correlation of the measured atomic positions with these identified features results in an atom-by-atom description of the chemical environment of crystallographic defects. This article outlines a data compilation technique for the generation of composition profiles in the vicinity of interfaces in a geometrically independent way. This approach is applied to quantitative determination of interfacial segregation of silver at a MgO/Cu(Ag) heterophase interface.
ABSTRACT
The results of a three-dimensional atom probe (3DAP) analysis, on a subnanometer scale, of a ceramic/metal heterophase interface, MgO/Cu, are presented. Segregation of Ag, from the Cu (Ag) matrix, at MgO/Cu interfaces is investigated and the Gibbsian interfacial excess of silver is determined; the range is 2.33 x 10(18) to 5.81 x 10(18) m(-2). Also, silver segregation at the same MgO/Cu interfaces is analyzed employing a new approach that utilizes a proximity histogram or proxigram.