Results 1 to 10 of about 1,211,974 (260)
Permittivity from first principles
AIP Advances, 2023 Dielectric properties of materials are generally introduced phenomenologically through empirical values of permittivity. While this approach is necessary for practical work, it must be recognized that it bypasses the question of whether it is possible to
Fredy R. Zypman
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Condensed Matter, 2022 We use first-principles calculations within the density functional theory (DFT) to explore the electronic properties of stage-1 Li- and Li+-graphite-intercalation compounds (GIC) for different concentrations of LiCx/Li+Cx, with x = 6, 12, 18, 24, 32 and ...
Wei-Bang Li +3 more
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First principles simulations [PDF]
Le Journal de Physique IV, 1993 In this paper we outline the major features of the “ab-initio” simulation scheme of Car and Parrinello, focusing on the physical ideas and computational details at the basis of its efficiency and success. We briefly review the main applications of the method.
PALUMMO, MAURIZIA +2 more
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Study on Corrosion and Wear Behavior Mechanism of Reactor Material in Metastannic Acid Synthesis
Metals, 2022 AISI 316L, Ti2, and Zr1 are widely used in the selection of reaction still material, however, there is corrosion wear behavior in the use process. In this paper, the adsorption behavior of oxygen in Fe, Ti, and Zr is studied by the first principles ...
Wengao Zhang +6 more
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Crystals, 2021 In present work, the effects of alloying elements X (X = Zn, Zr and Ag) doping on the phase stability, elastic properties, anisotropy and Debye temperature of Al3Li were studied by the first-principles method. Results showed that pure and doped Al3Li can
Jinzhong Tian +3 more
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Theophrastus on the First Principles [PDF]
SCHOLE, 2016 Cicero (De natura deorum 1.13.35), Clement of Alexandria (Protrepticus 5.58) as well as Proclus (In Timaeus 35А) inform us that Theophrastus [372–287 BCE] inclined to identify the god and the sky (the stars are animated therefore divine). In the paper we
Eugene Afonasin
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Condensed Matter Physics, 2020 We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data, and its ...
B.G. del Rio +4 more
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Bateman gradients from first principles
Nature Communications, 2022 In 1948, Bateman asserted that sexual selection is driven by the sex difference in gamete numbers. Lehtonen presents mathematical models broadly validating this controversial claim, while pointing out selection can be reversed under some conditions.
Jussi Lehtonen
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First-Principles Simulation—Nano-Theory
Crystals, 2021 First-principles (or ab initio) simulation is one of the most significant theoretical approaches to study and model systems at the atomistic level [...]
Paolo Restuccia
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Results in Physics, 2022 The double perovskite multiferroic materials Bi2FeCrO6 have a more remarkable improvement in magnetoelectricity, photovoltaic, and photocatalysis performance than BiFeO3.
Xing-Yuan Chen +8 more
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