Universal binding energy relation for cleaved and structurally relaxed surfaces

Srirangarajan, Aarti; Datta, Animesh; Gandi, Appala Naidu; Ramamurty, Upadrasta; Waghmare, Umesh V.

doi:10.1088/0953-8984/26/5/055006

Cited by 13 publications

(7 citation statements)

References 62 publications

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“…Whether chemical dynamics of this type plays a role in cleavage dynamics of diamond is unknown. Additional scaling relations have been proposed that reportedly provide a better description of ideal cleavage, for example by accounting for relaxation during deformation [28,29]. Whether such expressions can also account for chemical effects has not been established.…”

Section: Intra-grain Cleavagementioning

confidence: 99%

Theory and modelling of diamond fracture from an atomic perspective

Brenner

Shenderova

2015

Phil. Trans. R. Soc. A.

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Discussed in this paper are 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. The studies, which include first principles calculations, analytic models and molecular simulations, have been chosen to illustrate the different ways in which this problem has been approached, the conclusions and their reliability that have been reached by these methods, and how these theory and modelling methods can be effectively used together.

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Section: Intra-grain Cleavagementioning

confidence: 99%

Theory and modelling of diamond fracture from an atomic perspective

Brenner

Shenderova

2015

Phil. Trans. R. Soc. A.

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“…Nevertheless, this model is limited to rigid separation of bulk-terminated surfaces. Hence, it has been a long-standing effort [14][15][16][17][18] to derive a UBER-like cleavage model that can account for structural relaxations.…”

Section: Introductionmentioning

confidence: 99%

“…in [20]. In terms of atomistic modeling, different approaches have been tried to handle the size effect [16][17][18]. However, none of these have resolved the dilemma of instability for large system dimensions.…”

Section: Introductionmentioning

confidence: 99%

Size effects and strain localization in atomic-scale cleavage modeling

Elsner

Müller

2015

J. Phys.: Condens. Matter

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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.

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“…Rose et al [32] proposed the universal binding energydisplacement relation, which holds for a variety of materials [33][34][35][36]. According to the universal binding energydisplacement relation, the inelastic separation energy may be given by…”

Section: Resultsmentioning

confidence: 99%

Energy jump during bond breaking

2017

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In current fracture theory, the fracture stress is related to the surface energy on the basis of linear elastic theory. However, the fracture stress does not necessarily exceed the stress required to break atomic bonds. Here, we show that a jump in the inelastic separation energy is generated by fracture, where the inelastic separation energy is the energy between the separation planes measured by excluding the contribution of elastic relaxation, and the stress at the onset of the energy jump is the fracture stress. Analysis of the electronic states of β-SiC (cubic SiC), Ge, and Cu by first-principles tensile tests shows that the electrons redistribute during surface formation in the transition from the onset to the end of the energy jump. Therefore, it is suggested that the inelastic separation energy at the end of the energy jump can be identified with the fracture energy. Also, first-principles shear tests show that an energy jump occurs during shearing for β-SiC, but not for Ge and Cu. Thus, an energy jump is a sign of fracture (bond breaking), and an energy jump during shearing is a good indicator estimating the ductile and brittle character. These principles can hold for any solid and will therefore be beneficial for the fundamental understanding of the mechanical properties of solids and for their industrial applications.

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Universal binding energy relation for cleaved and structurally relaxed surfaces

Cited by 13 publications

References 62 publications

Theory and modelling of diamond fracture from an atomic perspective

Theory and modelling of diamond fracture from an atomic perspective

Size effects and strain localization in atomic-scale cleavage modeling

Energy jump during bond breaking

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