GUI4dft — A SIESTA oriented GUI

Созыкин, С. А.

doi:10.1016/j.cpc.2021.107843

Cited by 11 publications

(4 citation statements)

References 3 publications

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“…In this work, the atomic geometry and electronic structure of α-Al 2 O 3 were calculated by the DFT framework [ 42 , 43 ]. The calculations were performed using the Spanish Initiative for Electronic Simulations with Thousands of Atoms (SIESTA) code [ 44 , 45 , 46 ]. We used the generalized-gradient approximation (GGA) function with the Perdew–Burke–Ernzerhof (PBE) [ 47 , 48 ] to treat the effects of correlation and electronic exchange.…”

Section: Simulation Methodologymentioning

confidence: 99%

A Comprehensive Study of Al2O3 Mechanical Behavior Using Density Functional Theory and Molecular Dynamics

Fathalian,

Postek,

Tahani

et al. 2024

Molecules

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This study comprehensively investigates Al2O3′s mechanical properties, focusing on fracture toughness, surface energy, Young’s modulus, and crack propagation. The density functional theory (DFT) is employed to model the vacancies in Al2O3, providing essential insights into this material’s structural stability and defect formation. The DFT simulations reveal a deep understanding of vacancy-related properties and their impact on mechanical behavior. In conjunction with molecular dynamics (MD) simulations, the fracture toughness and crack propagation in Al2O3 are explored, offering valuable information on material strength and durability. The surface energy of Al2O3 is also assessed using DFT, shedding light on its interactions with the surrounding environment. The results of this investigation highlight the significant impact of oxygen vacancies on mechanical characteristics such as ultimate strength and fracture toughness, drawing comparisons with the effects observed in the presence of aluminum vacancies. Additionally, the research underscores the validation of fracture toughness outcomes derived from both DFT and MD simulations, which align well with findings from established experimental studies. Additionally, the research underscores the validation of fracture toughness outcomes derived from DFT and MD simulations, aligning well with findings from established experimental studies. The combination of DFT and MD simulations provides a robust framework for a comprehensive understanding of Al2O3′s mechanical properties, with implications for material science and engineering applications.

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Section: Simulation Methodologymentioning

confidence: 99%

A Comprehensive Study of Al2O3 Mechanical Behavior Using Density Functional Theory and Molecular Dynamics

Fathalian,

Postek,

Tahani

et al. 2024

Molecules

View full text Add to dashboard Cite

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“…A [1,1, 32] Monkhorst-Pack set of k-points and a mesh cut-off of 200 Ry were used for calculations. The analysis of the calculation results of the SIESTA package and the preparation of images of the atomic structure were carried out in GUI4dft program [11], using the supercomputer resources of South Ural State University [12].…”

Section: Modeling Methodsmentioning

confidence: 99%

The structure and properties of a carbon nanotube (7, 7) with a vacancy defect

Созыкин

Бескачко

2022

Lett. Mater.

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Carbon nanotubes (CNTs) still draw great attention of researchers due to their possible use as anodes for lithium-ion batteries. The capacity of the anode for lithium ions is defined by the efficiency of diffusion of these ions to the adsorption centers located on the outer or inner surface of the nanotubes, as well as between the layers of multi-walled nanotubes. The inner surface can be accessed through the open ends of the tubes or defects in their frame. Moreover, the defects create more efficient adsorption sites than the surface of a perfect tube. This work presents the results of the ab-initio modeling of the lithium adsorption on a carbon nanotube (7, 7) with a vacancy-type defect. The simulation was carried out using density functional theory implemented in the SIESTA package. The Ceperley-Alder exchange-correlation functional and the DZP basis set were used. The formation energies of vacancy defects of two types were determined. Additionally, for each vacancy type, the binding energies of lithium atoms adsorbed inside and outside the CNT (7, 7) near the defect were calculated. These binding energies were shown to be up to twice bigger than on a perfect CNT. The enhancing effect of the vacancy on the CNT sorption activity was found to be wide-ranged: it was observed for adsorption sites in the first and second surroundings of the defect and even for sites located on the tube surface opposite to the defect.

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“…The last step was to compute the mean-field Hamiltonians of the full junctions after fixing the geometry of the junctions. SIESTA is a self-consistent density functional theory method that uses norm-conserving pseudopotentials and a linear combination of atomic orbital basis (LCAOB) to execute effective calculations (Soler et al, 2002;Sozykin, 2021).…”

Section: Methods and Calculationsmentioning

confidence: 99%

Reactivity Indices for the Coronene Nanocrystals and Their Derivatives: Modeling Approach

2022

BAS-SJKFU

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The modeling approach was applied for the study of the reactivity of pristine and the substitution and absorption of doped coronene nanocrystals with nitrogen and boron under different cases. The reactivity indices of doped coronene molecules were investigated by adopting the Density Function Theory (DFT) code under the SIESTA and Hückel method schemes, which were performed using WebMO. We calculated reactivity indices that were placed into an orbital molecular frame. The results showed that the replacement and absorption of the effects of the doped coronene molecule with nitrogen increased the reactivity of the coronene nanocrystals. The pure coronene molecule is the molecule that has the largest energy gap. The hardness value of doped coronene substituted with a nitrogen atom decreases. The magnitude of chemical potential and electrophilicity for doped coronene with a nitrogen molecule has higher values than all compound cases studied. Moreover, the reactivity indices for the para position are low, so the compound will be less stable and highly reactive compared to the other positions. Therefore, substitution and absorption of doped coronene nanocrystals with nitrogen, and also the para position for doping with nitrogen and boron cases, will be a candidate for studying reactivity in the future.

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GUI4dft — A SIESTA oriented GUI

Cited by 11 publications

References 3 publications

A Comprehensive Study of Al2O3 Mechanical Behavior Using Density Functional Theory and Molecular Dynamics

A Comprehensive Study of Al2O3 Mechanical Behavior Using Density Functional Theory and Molecular Dynamics

The structure and properties of a carbon nanotube (7, 7) with a vacancy defect

Reactivity Indices for the Coronene Nanocrystals and Their Derivatives: Modeling Approach

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