Shape change and Peierls barrier of dislocation

Wang, Shaofeng; Zhang, Shujun; Bai, Jianhui; Yin, Yao

doi:10.1063/1.4938194

Cited by 10 publications

(7 citation statements)

References 26 publications

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“…However, referring to the solution of the original P-N equation and considering that the change in interfacial spacing has virtually no effect on the solution of Eq. ( 9), we can be obtain the following solution: [20] s r…”

Section: Applicationmentioning

confidence: 99%

Modification of the Peierls–Nabarro model for misfit dislocation*

Zhang

Wang

2020

Chinese Phys. B

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For a misfit dislocation, the balance equations satisfied by the displacement fields are modified, and an extra term proportional to the second-order derivative appears in the resulting misfit equation compared with the equation derived by Yao et al. This second-order derivative describes the lattice discreteness effect that arises from the surface effect. The core structure of a misfit dislocation and the change in interfacial spacing that it induces are investigated theoretically in the framework of an improved Peierls–Nabarro equation in which the effect of discreteness is fully taken into account. As an application, the structure of the misfit dislocation for a honeycomb structure in a two-dimensional heterostructure is presented.

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Section: Applicationmentioning

confidence: 99%

Modification of the Peierls–Nabarro model for misfit dislocation*

Zhang

Wang

2020

Chinese Phys. B

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“…The main objective of this work is the direct determination of the lattice structure of SW defect transition state in the framework of the fully discrete Peierls theory, [24,25] and the first-principles simulation of SW defect transformation process. The fully discrete Peierls theory was developed firstly to describe dislocations in graphene, in that case this elastoplastic model is comparable with the ab initio simulation.…”

Section: Introductionmentioning

confidence: 99%

Transition state and formation process of Stone–Wales defects in graphene

2022

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Stone–Wales (SW) defects are possibly formed in graphene and other two-dimensional materials, and have multiple influence on their physical and chemical properties. In this study, the transition state of SW defects in graphene is determined with the fully discrete Peierls theory. Furthermore, the atomic formation process is investigated by means of ab-initio simulations. The atomic structure change and energetics of the SW transformation are revealed. It is found that the transition state is at the SW bond rotation of 34.5° and the activation energy barrier is about 12 eV. This work provides a new method to investigate SW transformations in graphene-like materials and to explore unknown SW-type defects in other 2D materials.

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“…[31] Later, it was found that based on the spectrum analysis the fully discrete Peierls model can be established in a model-independent way. [32][33][34] The fully discrete Peierls model can accurately predict the core structure and explore dislocation response to the applied external loading. [34][35][36] In particular, the Peierls stress can be evaluated in a consistent way in the fully discrete Peierls model.…”

Section: Introductionmentioning

confidence: 99%

“…Actually, every dislocation in the continuum theory always splits into two different types with different core. [33][34][35][36][37] The polymorphism of dislocation core structures at the atomic scale attracts much attention. [3,4,7,[33][34][35][36][37][38] Metal aluminum (Al) is widely used in modern engineering.…”

Section: Introductionmentioning

confidence: 99%

“…[33][34][35][36][37] The polymorphism of dislocation core structures at the atomic scale attracts much attention. [3,4,7,[33][34][35][36][37][38] Metal aluminum (Al) is widely used in modern engineering. The mechanical properties of aluminum such as plasticity and yield strength are mainly dominated by the core structure of an individual dislocation and the interaction between dislocations, or between dislocation and impurity.…”

Section: Introductionmentioning

confidence: 99%

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Core structure and Peierls stress of the 90° dislocation and the 60° dislocation in aluminum investigated by the fully discrete Peierls model

Xiang¹,

Wang²,

Deng³

et al. 2022

Chinese Phys. B

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The core structure, Peierls stress and the core energy etc. are comprehensively investigated for the 90° dislocation and the 60° dislocation in metal aluminum using the fully discrete Peierls model, and in particular thermal effects are included for temperature range 0K ≤ T ≤ 900K. For the 90° dislocation, the core clearly dissociates into two partial dislocations with the separating distance D ~ 12Å, and the Peierls stress is very small σ p < 1KPa. The nearly vanishing Peierls stress results from the large characteristic width and a small step length of the 90° dislocation. The 60° dislocation dissociates into 30° and 90° partial dislocations with the separating distance D ~ 11Å. The Peierls stress of the 60° dislocation grows up from 1MPa to 2MPa as the temperature increase from 0K to 900K. Temperature influence on the core structures is weak for both the 90° dislocation and the 60° dislocation. The core structures theoretically predicted at T = 0K are also confirmed by the first principle simulations.

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Shape change and Peierls barrier of dislocation

Cited by 10 publications

References 26 publications

Modification of the Peierls–Nabarro model for misfit dislocation*

Modification of the Peierls–Nabarro model for misfit dislocation*

Transition state and formation process of Stone–Wales defects in graphene

Core structure and Peierls stress of the 90° dislocation and the 60° dislocation in aluminum investigated by the fully discrete Peierls model

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