Results 11 to 20 of about 1,274,639 (308)

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
doaj   +1 more source

Essential Electronic Properties of Stage-1 Li/Li⁺-Graphite-Intercalation Compounds for Different Concentrations

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, Shih-Yang Lin, Ming-Fa Lin, Kuang-I Lin   +3 more
doaj   +1 more source

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, Reining, L, Ballone, P.   +2 more
openaire   +2 more sources

First-Principles-Based Insight into Electrochemical Reactivity in a Cobalt-Carbonate-Hydroxide Pseudocapacitor [PDF]

, 2023
Cobalt carbonate hydroxide (CCH) is a pseudocapacitive material with remarkably high capacitance and cycle stability. Previously, it was reported that CCH pseudocapacitive materials are orthorhombic in nature.
Takahiro Toma, Takahiro Toma (12549560), Ryo Maezono (4537144), Kenta Hongo (4537141), Kenji Oqmhula (14591212), Ryo Maezono, Kenta Hongo, Kenji Oqmhula   +7 more
core   +1 more source

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, He Wei, Ruichun Su, Xiwen Yang, Zulai Li, Quan Shan, Fei Zhang   +6 more
doaj   +1 more source

Phase Stability, Elastic Modulus and Elastic Anisotropy of X Doped (X = Zn, Zr and Ag) Al₃Li: Insight from First-Principles Calculations

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, Yuhong Zhao, Shengjie Ma, Hua Hou   +3 more
doaj   +1 more source

First-Principles-Based Machine Learning Models for Phase Behavior and Transport Properties of CO₂ [PDF]

, 2023
In this work, we construct distinct first-principles-based machine-learning models of CO2, reproducing the potential energy surface of the PBE-D3, BLYP-D3, SCAN, and SCAN-rvv10 approximations of density functional theory.
Roberto Car (1550662), Athanassios Z. Panagiotopoulos (722927), Maria Carolina Muniz (15560203), Athanassios Z. Panagiotopoulos, Reha Mathur (12731838), Roberto Car, Reha Mathur, Shuwen Yue, Shuwen Yue (2884871), Maria Carolina Muniz   +9 more
core   +1 more source

Martensitic transformations: First-principles calculations combined with molecular-dynamics simulations [PDF]

, 1998
. Results are presented of first-principles total-energy calculations and molecular-dynamics simulations of structural transformations in magnetic transition metal alloys like Fe 1\Gammax Ni x . While first-principles calculations allow to identify those
K. Kadau, Martensitic Transformations First-principles Calculations, H. C. Herper, P. Entel, E. Hoffmann, R. Meyer   +5 more
core   +1 more source

First principles determination of some static and dynamic properties of the liquid 3d transition metals near melting

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, C. Pascual, O. Rodriguez, L.E. González, D.J. González   +4 more
doaj   +1 more source

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
doaj   +1 more source