A DFT investigation on the mechanical and structural properties of silicene nanosheets under doping of transition metals

Aghdasi, P.; Yousefi, Shahram; Ansari, R.; Tagani, Meysam Bagheri

doi:10.1007/s00339-022-05859-5

Cited by 18 publications

(7 citation statements)

References 73 publications

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“…The first slabs underwent complete relaxation to optimize their volume, shape, and atomic positions until the atomic forces reached a level below 10 –2 eV/Å. The slabs had a height of 50 Å and a minimum vacuum layer of 15 Å, which were sufficient to prevent interactions between adjacent images of the supercell. , Interfaces for both HCP and FCC cobalt with the lowest interfacial mismatch were investigated. The relaxed individual surfaces were analyzed.…”

Section: Methodsmentioning

confidence: 99%

“…[47][48][49]51 Various methods are employed to investigate the interfacial bonding; e.g., the macroscratching and pull-off tests are commonly used to evaluate the bonding between the substrate and coatings. 48,49,51 The structure of the interface strongly influences its bonding strength, which can be analyzed using the high-resolution transmission electron microscopy. 52 When WC is bonded with a metal (M), interfacial lattice distortion occurs, which affects the interfacial matching between (W, M)C and the matrix.…”

Section: ■ Introductionmentioning

confidence: 99%

“…The slabs had a height of 50 Å and a minimum vacuum layer of 15 Å, which were sufficient to prevent interactions between adjacent images of the supercell. 51,52 Interfaces for both HCP and FCC cobalt with the lowest interfacial mismatch were investigated. The relaxed individual surfaces were analyzed.…”

Section: ■ Introductionmentioning

confidence: 99%

“…The interfacial adhesion or bonding between the matrix and reinforcement is certainly a vital determinant for the overall properties and reliability of composites, protective coatings, and multiphase alloys. − , Various methods are employed to investigate the interfacial bonding; e.g., the macroscratching and pull-off tests are commonly used to evaluate the bonding between the substrate and coatings. ,, The structure of the interface strongly influences its bonding strength, which can be analyzed using the high-resolution transmission electron microscopy . When WC is bonded with a metal (M), interfacial lattice distortion occurs, which affects the interfacial matching between (W, M)C and the matrix.…”

Section: Introductionmentioning

confidence: 99%

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Work of Adhesion Analysis for Metal-Substituted W₄C₄ Carbides in a Cobalt Matrix

Aghdasi,

2023

Langmuir

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Section: Methodsmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Work of Adhesion Analysis for Metal-Substituted W₄C₄ Carbides in a Cobalt Matrix

Aghdasi,

2023

Langmuir

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“…Here, Density functional theory (Aghdasi et al ., 2019b, 2020a, b; 2021a, b; 2022a, b; Goli et al ., 2021; Nickabadi et al ., 2021; Mirnezhad et al ., 2021a, b; Aghdasi and Li, 2023) is utilized to obtain the Young's modulus of bismuthene. Spanish initiative for electronic simulations with thousands of atoms (SIESTA) (Artacho et al ., 2008; Soler et al ., 2002) code is used to for this purpose.…”

Section: Methodsmentioning

confidence: 99%

A DFT-based finite element model to study the elastic, buckling and vibrational characteristics of monolayer bismuthene

Aghdasi,

Yousefi,

Ansari

2023

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PurposeIn this paper, based on the density functional theory (DFT) and finite element method (FEM), the elastic, buckling and vibrational behaviors of the monolayer bismuthene are studied.Design/methodology/approachThe computed elastic properties based on DFT are used to develop a finite element (FE) model for the monolayer bismuthene in which the Bi-Bi bonds are simulated by beam elements. Furthermore, mass elements are used to model the Bi atoms. The developed FE model is used to compute Young's modulus of monolayer bismuthene. The model is then used to evaluate the buckling force and fundamental natural frequency of the monolayer bismuthene with different geometrical parameters.FindingsComparing the results of the FEM and DFT, it is shown that the proposed model can predict Young's modulus of the monolayer bismuthene with an acceptable accuracy. It is also shown that the influence of the vertical side length on the fundamental natural frequency of the monolayer bismuthene is not significant. However, vibrational characteristics of the bismuthene are significantly affected by the horizontal side length.Originality/valueDFT and FEM are used to study the elastic, vibrational and buckling properties of the monolayer bismuthene. The developed model can be used to predict Young's modulus of the monolayer bismuthene accurately. Effect of the vertical side length on the fundamental natural frequency is negligible. However, vibrational characteristics are significantly affected by the horizontal side length.

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Innovative modeling of monolayer puckered arsenene: Bridging quantum mechanics and finite element analysis

Aghdasi,

Yousefi,

Ansari

2024

Surface & Interface Analysis

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Current study presents a novel hybrid approach combining finite element modeling and density functional theory calculations to investigate the mechanical properties of monolayer puckered arsenene. The multiscale analysis in this study leverages finite element analysis as a distinctive approach, complementing the nano‐scale capabilities of density functional theory and molecular dynamics by overcoming limitations faced by these two methods in representing complex scenarios. Furthermore, finite element analysis demonstrates computational efficiency for larger structures, making it suitable for systems where atomistic simulations may be impractical. This hybrid methodology offers a unique framework for accurately predicting key properties, including elastic modulus and buckling force, by synergistically integrating the strengths of both computational techniques. In addition to demonstrating the effectiveness of our approach in accurately capturing material behavior, our findings shed light on fundamental aspects of nanoscale mechanics, with implications for various applications in nanotechnology, materials science, and structural engineering. By providing a deeper understanding of the mechanical response of 2D materials, our research contributes to advancing the field of nanoscale materials engineering and informs the design of innovative nanostructures with tailored mechanical properties.

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A DFT investigation on the mechanical and structural properties of silicene nanosheets under doping of transition metals

Cited by 18 publications

References 73 publications

Work of Adhesion Analysis for Metal-Substituted W₄C₄ Carbides in a Cobalt Matrix

Work of Adhesion Analysis for Metal-Substituted W₄C₄ Carbides in a Cobalt Matrix

A DFT-based finite element model to study the elastic, buckling and vibrational characteristics of monolayer bismuthene

Innovative modeling of monolayer puckered arsenene: Bridging quantum mechanics and finite element analysis

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A DFT investigation on the mechanical and structural properties of silicene nanosheets under doping of transition metals

Cited by 18 publications

References 73 publications

Work of Adhesion Analysis for Metal-Substituted W4C4 Carbides in a Cobalt Matrix

Work of Adhesion Analysis for Metal-Substituted W4C4 Carbides in a Cobalt Matrix

A DFT-based finite element model to study the elastic, buckling and vibrational characteristics of monolayer bismuthene

Innovative modeling of monolayer puckered arsenene: Bridging quantum mechanics and finite element analysis

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Work of Adhesion Analysis for Metal-Substituted W₄C₄ Carbides in a Cobalt Matrix

Work of Adhesion Analysis for Metal-Substituted W₄C₄ Carbides in a Cobalt Matrix