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Title: Universal binding energy relation for cleaved and structurally relaxed surfaces
Authors: Srirangarajan, Aarti
Datta, Aditi
Gandi, Appala Naidu
Ramamurty, U.
Waghmare, Umesh V.
Keywords: Condensed Matter Physics
Density Functional Theory (Dft)
Surface Energy
Total Energy Calculations
Universal Binding Energy Relation (Uber)
Scaling Geometry Optimization
Transition-State Search
1St-Principles Calculations
Expansion Coefficients
Issue Date: 2014
Publisher: IoP Publishing Ltd
Citation: Srirangarajan, A; Datta, A; Gandi, AN; Ramamurty, U; Waghmare, UV, Universal binding energy relation for cleaved and structurally relaxed surfaces. Journal of Physics-Condensed Matter 2014, 26 (5), 55006
Journal of Physics-Condensed Matter
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.
Description: Restricted Access
ISSN: 0953-8984
Appears in Collections:Research Articles (Umesh V. Waghmare)

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