Results 11 to 20 of about 855,474 (292)
Generalised stacking fault energies of copper alloys - density functional theory calculations [PDF]
Journal of Mining and Metallurgy. Section B: Metallurgy, 2019 Generalised stacking fault energies of copper alloys have been calculated using density functional theory. Stacking fault energy of copper alloys is correlated with the d–electrons number of transition metal alloying element.
Muzyk M., Kurzydłowski K.J.
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Virtual undergraduate chemical engineering labs based on density functional theory calculations
Chemistry Teacher International, 2023 Offering virtual laboratories to chemical engineering students is likely to extend beyond the COVID-19 era. Thus, there is a need to develop more simulation-based tasks in a wide blend of subjects, spanning thermodynamics, chemical reactions, and unit ...
Altarawneh Mohammednoor
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Molecules, 2022 A series of exohedral actinide borospherenes, An&Bm, and endohedral borospherenes, An@Bn (An=U, Np, Pu; m = 28, 32, 34, 36, 38, 40; n = 36, 38, 40), have been characterized by density functional theory calculations.
Peng Li +9 more
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Engineering Magnetic Anisotropy of Rhenium Atom in Nitrogenized Divacancy of Graphene
Nanomaterials, 2023 The effects of charging on the magnetic anisotropy energy (MAE) of rhenium atom in nitrogenized-divacancy graphene (Re@NDV) are investigated using density functional theory (DFT) calculations. High-stability and large MAE of 71.2 meV are found in Re@NDV.
Honglei Liu +5 more
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Crystals, 2021 The non-covalent interactions have an extensive impact on the physical, chemical and biological activity of materials. A new anilinium derivative, 4-bromoanilinium perchlorate (4BAP), has been synthesized, and its structure was determined by single ...
Mir Waqas Alam +4 more
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Determining addition pathways and stable isomers for CF3 functionalization of endohedral Gd@C60 [PDF]
Royal Society Open Science, 2018 Using density functional theory approaches, we follow the sequential addition of CF3 functional groups to the surface of the metallic endofullerene species Gd@C60.
Chris Ewels +6 more
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Spectral density functionals for electronic structure calculations [PDF]
Physical Review B, 2004 We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The approach considers the total free energy of a system as a functional of a local electronic Green function which is ...
Savrasov, S. Y., Kotliar, G.
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Generalized Stacking Fault Energies of Aluminum Alloys–Density Functional Theory Calculations
Metals, 2018 Generalized stacking fault energies of aluminum alloys were calculated using density functional theory. Stacking fault energy of aluminum alloys was correlated with the d-electrons number of transition metal alloying elements. The tendency to twinning is
Marek Muzyk +2 more
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Density functional theory calculations using the finite element method; pp. 155–178 [PDF]
Proceedings of the Estonian Academy of Sciences, 2008 We propose a method to solve KohnâSham equations and to calculate electronic states, total energy, and material properties of non-crystalline, non-periodic structures with l-dependent fully non-local real-space ab initio pseudopotentials using finite ...
Ondřej Čertík +2 more
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Memristive Switching and Density-Functional Theory Calculations in Double Nitride Insulating Layers
Micromachines, 2022 In this paper, we demonstrate a device using a Ni/SiN/BN/p+-Si structure with improved performance in terms of a good ON/OFF ratio, excellent stability, and low power consumption when compared with single-layer Ni/SiN/p+-Si and Ni/BN/p+-Si devices.
Sobia Ali Khan +12 more
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