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Ab initio based interface characterization of non-magnetic FCC metals

Lotfian, K ; Sharif University of Technology | 2024

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  1. Type of Document: Article
  2. DOI: 10.1016/j.commatsci.2024.112822
  3. Publisher: Elsevier , 2024
  4. Abstract:
  5. 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. © 2024 Elsevier B.V
  6. Keywords:
  7. Fcc interface residual stress and elastic moduli tensors ; Interface defects ; Interface energy ; Mechanical mixing ; Surface/interface elasticity theory ; Density functional theory ; Elasticity ; Mixing ; Residual stresses
  8. Source: Computational Materials Science ; Volume 235 , 2024 ; 09270256 (ISSN)
  9. URL: https://www.sciencedirect.com/science/article/abs/pii/S0927025624000430