| Abstract Scope |
Grain boundary (GB) segregation strongly affects the properties of polycrystalline materials, yet predictive accuracy remains limited by the complexity of real GB structures. Here, we compute segregation energies for 42 solute elements in polycrystalline Cu using a plane-wave density functional theory approach implemented in a multiscale quantum mechanics/molecular mechanics (QM/MM) framework. The resulting segregation spectra are used to quantify solute enrichment as functions of temperature and composition. Validation against full DFT results on a coincidence site lattice GB shows excellent agreement. Moreover, predicted segregation strengths closely follow experimental trends across a set of solute elements (Ag, Al, Au, Bi, Fe, Hf, Mn, Mo, Nb, Ta, Zr). This work provides the first comprehensive, quantum-accurate segregation atlas for polycrystalline Cu, offering a new foundation for alloy design and grain boundary engineering. |