Atomic Structure of a Grain Boundary in a Metallic Alloy: Combined Electron Microscope and Theoretical Study

A synergistic high-resolution electron microscopy (HREM) and theoretical analysis of the structure of a grain boundary in copper containing bismuth is presented. The calculation of the structure of the boundary were carried out using N-body empirical potentials constructed using results of ab initio full-potential linear-muffin-tin-orbital calculations. Excellent agreement between the calculated and observed structures is shown by comparing a through-focal series of observed and calculated images. It is shown for the first time that HREM combined with computer modeling employing realistic empirical potentials can decipher with a great accuracy the structure of boundaries containing multiple atomic species.