Ab initio based interface characterization of non-magnetic FCC metals

The investigation of interface residual stress and interface elastic moduli tensors plays a crucial role in enhancing the conventional theory of elasticity. These considerations allow us to account for size effects and eliminate nonphysical singularities near defects. The primary objective of this study is to comprehensively calculate interface energy, residual stress components, and interface elastic moduli tensors for various interfaces between non-magnetic fcc metals using density functional theory (DFT). We achieve this by performing ab initio DFT calculations to determine the interface energies for different coherent interfaces among these metals. Subsequently, these energies are integrated into the corresponding formulations within surface/interface elasticity theory, enabling us to derive the residual stress and interface elastic constants specific to the target interface. Additionally, we identify and analyze unstable interfaces that exhibit phase transformations, cleavage, and mixing instabilities. Validation is also made with the available laboratory experimental results.