Journal ArticleDOI
Universal binding energy relation for cleaved and structurally relaxed surfaces.
Aarti Srirangarajan,Aditi Datta,Appala Naidu Gandi,Upadrasta Ramamurty,Upadrasta Ramamurty,Umesh V. Waghmare +5 more
TLDR
It is found that the cohesive law (stress-displacement relation) differs significantly in the case where cracked surfaces are allowed to relax, with lower peak stresses occurring at higher displacements.Abstract:
The universal binding energy relation (UBER), derived earlier to describe the cohesion between two rigid atomic planes, does not accurately capture the cohesive properties when the cleaved surfaces are allowed to relax. We suggest a modified functional form of UBER that is analytical and at the same time accurately models the properties of surfaces relaxed during cleavage. We demonstrate the generality as well as the validity of this modified UBER through first-principles density functional theory calculations of cleavage in a number of crystal systems. Our results show that the total energies of all the relaxed surfaces lie on a single (universal) energy surface, that is given by the proposed functional form which contains an additional length-scale associated with structural relaxation. This functional form could be used in modelling the cohesive zones in crack growth simulation studies. We find that the cohesive law (stress-displacement relation) differs significantly in the case where cracked surfaces are allowed to relax, with lower peak stresses occurring at higher displacements.read more
Citations
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Journal ArticleDOI
Theory and modelling of diamond fracture from an atomic perspective.
TL;DR: Several theoretical and computational approaches that have been used to better understand the fracture of both single-crystal and polycrystalline diamond at the atomic level are discussed.
Journal ArticleDOI
Ab-initio calculation of the γ-surface and cleavage energy in the B2 FeCo intermetallic compound
Hojjat Gholizadeh,Saeed Hasani +1 more
TL;DR: In this paper, the plastic-deformation behavior of the FeCo intermetallic compound with CsCl-type B2 structure was investigated using ab initio techniques, where stacking-fault energies (intrinsic, extrinsic and twinning), the entire γ -surface, the shear strength, the cleavage energy, and the leach strength were calculated in { 1 1 ¯ 2 } and { 1 0 } planes of the compound single crystal.
Journal ArticleDOI
Size effects and strain localization in atomic-scale cleavage modeling.
B.A.M. Elsner,Stefan Müller +1 more
TL;DR: This work studies the adhesion and decohesion of Cu(1 0 0) surfaces using density functional theory (DFT) calculations and finds that the transition occurs via a localization of bond strain in the vicinity of the cleavage plane, which resembles the strain localization at the tip of a sharp crack that is predicted by linear elastic fracture mechanics.
Journal ArticleDOI
Ab initio-based fracture toughness estimates and transgranular traction-separation modelling of zirconium hydrides
TL;DR: In this paper, the authors report the results of an ab initio study of the transgranular fracture toughness and cleavage of brittle zirconium hydrides, using the Griffith-Irwin relation to assess the fractur...
Journal ArticleDOI
Traction curves for the decohesion of covalent crystals
TL;DR: In this paper, the authors studied the energy versus separation curves for the cleavage of a family of covalent crystals with the diamond and zinc-blende structure and found that there is universality in the curves for different materials which is chemistry independent but specific to the geometry of the particular cleavage plane.
References
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