Doping-induced changes in the structural and mechanical properties of germanene monolayers: A DFT-Based study

Aghdasi, P.; Yousefi, Sh; Ansari, R.

doi:10.1016/j.mssp.2024.108246

Materials Science in Semiconductor Processing

2024

DOI: 10.1016/j.mssp.2024.108246

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Doping-induced changes in the structural and mechanical properties of germanene monolayers: A DFT-Based study

P. Aghdasi,

Sh Yousefi,

R. Ansari

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Cited by 5 publications

References 58 publications

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

Aghdasi,

Yousefi,

Ansari

2024

Surface & Interface Analysis

Self Cite

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Studying quantum effects of fine scaling on the buckling behavior of CNTs under torsional loading using the density functional theory and molecular mechanics approach

Mirnezhad,

Ansari,

Falahatgar

et al. 2024

Surface & Interface Analysis

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In this study, we introduce a comprehensive investigation into the buckling behavior of carbon nanotubes (CNTs) using a combined approach of quantum mechanics and molecular mechanics methods. A novel aspect of our research lies in the exploration of the quantum effects of fine scaling on the buckling behavior of finite‐length nanotubes across various dimensions and chiralities. Specifically, we analyze the critical buckling strain variations in CNTs with distinct lengths, diameters, and chiralities, revealing pronounced differences influenced by atomic arrangement and the type of structure used in nanotube construction. Our findings elucidate that at smaller dimensions, nanotubes exhibit a higher critical buckling strain than other chiralities, while zigzag atomic arrangements demonstrate greater resistance to torsional loading at larger diameters. Additionally, we compare the buckling behavior of nanotubes obtained by wrapping armchair and zigzag nanosheets, highlighting differential resistance trends. This research not only underscores the critical role of quantum effects in determining nanotube buckling but also provides valuable insights into the nuanced influences of atomic arrangement and nanosheet type on the mechanical properties of CNTs. Thus, our work contributes a novel perspective to the field, bridging the gap between quantum mechanics and the mechanical behavior of nanostructures, which has significant implications for the design and application of nanoscale materials

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Synergistic DFT and FEM study of stanene nanosheet mechanics: Morse potential coefficients and beyond

Nickabadi,

Aghdasi,

Ansari

2024

Appl. Phys. A

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Doping-induced changes in the structural and mechanical properties of germanene monolayers: A DFT-Based study

Cited by 5 publications

References 58 publications

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

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

Studying quantum effects of fine scaling on the buckling behavior of CNTs under torsional loading using the density functional theory and molecular mechanics approach

Synergistic DFT and FEM study of stanene nanosheet mechanics: Morse potential coefficients and beyond

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