Loading...

Surface characterization of face-centered cubic crystals

Shodja, H. M ; Sharif University of Technology | 2019

687 Viewed
  1. Type of Document: Article
  2. DOI: 10.1016/j.mechmat.2018.10.009
  3. Publisher: Elsevier B.V , 2019
  4. Abstract:
  5. To date, the examination of surface energy and surface layer relaxation has been the subject of several experimental and simulation works, whereas evaluation of surface residual stresses and surface elastic constants has received very little attention. In addition to the fundamental importance of these properties in the understanding of such phenomena as crystal equilibrium shape, surface roughening and segregation, they are also crucial for use in the theoretical studies based on continuum theory of elastic material surfaces. This work focuses on developing a theoretical approach for the calculations of the surface residual stress and surface elastic constants for (100) planes of fcc crystals. This is achieved through inter-relating the corresponding energies obtained from ab initio DFT calculations and from surface elasticity theory which deals with energetic material surfaces enclosing a classical simple elastic bulk material. Moreover, surface layer relaxations and surface energies associated with the (100) planes of Al, Ag, Ni, Pt, and Cu fcc crystals are evaluated using ab initio DFT calculations and compared with the available theoretical and experimental results. © 2018 Elsevier Ltd
  6. Keywords:
  7. Energetic material surfaces ; Surface elastic constants ; Surface energy ; Surface relaxation ; Surface residual stress ; Calculations ; Continuum mechanics ; Density functional theory ; Elastic constants ; Elasticity ; Interfacial energy ; Residual stresses ; Surface properties ; Elastic materials ; Face centered cubic crystals ; Surface characterization ; Surface elasticities ; Surface-roughening ; Theoretical approach ; Surface segregation
  8. Source: Mechanics of Materials ; Volume 129 , 2019 , Pages 15-22 ; 01676636 (ISSN)
  9. URL: https://www.sciencedirect.com/science/article/abs/pii/S0167663618305489