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Size effects and strain localization in atomic-scale cleavage modeling.
B.A.M. Elsner,Stefan Müller +1 more
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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.Abstract:
In this work, we study the adhesion and decohesion of Cu(1 0 0) surfaces using density functional theory (DFT) calculations. An upper stress to surface decohesion is obtained via the universal binding energy relation (UBER), but the model is limited to rigid separation of bulk-terminated surfaces. When structural relaxations are included, an unphysical size effect arises if decohesion is considered to occur as soon as the strain energy equals the energy of the newly formed surfaces. We employ the nudged elastic band (NEB) method to show that this size effect is opposed by a size-dependency of the energy barriers involved in the transition. Further, we find 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.read more
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Fracture ab initio: A force-based scaling law for atomistically informed continuum models
TL;DR: In this article, the authors use two atomistic methods to investigate cleavage fracture of brittle materials: (i) the forces in front of a sharp crack and (ii) the bond breaking process during rigid body separation of half crystals without elastic relaxation.
Journal ArticleDOI
Atomistic approaches to cleavage of interfaces
Miroslav Černý,Miroslav Černý,Miroslav Černý,Petr Šesták,Petr Šesták,Petr Řehák,Petr Řehák,Petr Řehák,Monika Všianská,Monika Všianská,Monika Všianská,Mojmír Šob,Mojmír Šob,Mojmír Šob +13 more
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Decohesion models informed by first-principles calculations: The ab initio tensile test
TL;DR: In this paper, the authors perform an in depth analysis of traction curves and how ab initio calculations must be interpreted to rigorously parameterize an atomic scale cohesive zone model, using crystalline Ag as an example.
Journal ArticleDOI
High-throughput screening of the static friction and ideal cleavage strength of solid interfaces.
TL;DR: The ratio between the frictional and cleavage strengths is provided as good indicator for the material failure mode – dislocation propagation versus crack nucleation.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
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