Surface characterization of face-centered cubic crystals. (January 2019)

• Record Type: Journal Article
• Authors: Shodja, H.M.; Enzevaee, C.
• Is Part Of: Mechanics of materials. Volume 129(2019)
• Page Start: 15
• Page End: 22
• Publication Date: 2019-01
• Subjects: Surface elastic constants -- Surface relaxation -- Surface energy -- Surface residual stress -- Energetic material surfaces; Strength of materials -- Periodicals; Mechanics, Applied -- Periodicals; Résistance des matériaux -- Périodiques; Mécanique appliquée -- Périodiques; Mechanics, Applied; Strength of materials; Periodicals; Electronic journals; 620.11
• DOI: 10.1016/j.mechmat.2018.10.009
• Languages: English
• ISSNs: 0167-6636

Abstract

Highlights: Calculation of surface elasticity constants of Gurtin-Murdoch surface elasticity. Theoretical calculation of surface residual stress and surface elastic constants. This method links ab initio DFT calculations to surface elasticity theory. Find surface parameters for (100) plane of Al, Ag, Ni, Pt, and Cu fcc crystals. Abstract: 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.