Results 11 to 20 of about 1,130,237 (294)
The first principles calculation of transport coefficients [PDF]
Physical Review Letters, 1998 We demonstrate the practical feasibility of calculating transport coefficients such as the viscosity of liquids completely from first principles using the Green-Kubo relations.
Alfe`, Dario, Gillan, Michael J.
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First-principles calculations on dislocations in MgO
Science and Technology of Advanced MaterialsWhile ceramic materials are widely used in our society, their understanding of the plasticity is not fully understood. MgO is one of the prototypical ceramics, extensively investigated experimentally and theoretically. However, there is still controversy
Shin Kiyohara +2 more
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Automating first-principles phase diagram calculations [PDF]
Journal of Phase Equilibria, 2002 Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a “virtual laboratory,” where materials could be designed from first principles without relying on experimental input.
Ceder, G., van de Walle, A.
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Journal of Materials Research and Technology, 2022 Based on first-principles calculations, the adsorption and diffusion of the nitrogen atoms in Ti bulk and Ti surface layer were studied. Al doping is considered in the study of the surface layer.
Guotan Liu +7 more
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Transition of the Interface between Iron and Carbide Precipitate From Coherent to Semi-Coherent
Metals, 2017 There are some precipitates that undergo transition from a coherent to semi-coherent state during growth. An example of such a precipitate in steel is carbide with a NaCl-type structure, such as TiC and NbC.
Hideaki Sawada +3 more
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First-principles investigation of divalent ion sensing with cesium lead trihalides
Optical Materials: X, 2023 The first-principles calculations of the cesium lead trihalides, CsPbX3 (X = Cl, Br and I), doped with divalent ions such as Cd2+, Cu2+, Mg2+, Ni2+, Sn2+ and Zn2+ are carried out within the density functional theory to explore ion-sensing ability of ...
Tomoyuki Yamamoto +7 more
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The electrochemical interface in first-principles calculations
Surface Science Reports, 2020 First-principles predictions play an important role in understanding chemistry at the electrochemical interface. Electronic structure calculations are straightforward for vacuum interfaces, but do not easily account for the interfacial fields and solvation that fundamentally change the nature of electrochemical reactions. Prevalent techniques for first-
Kathleen, Schwarz +1 more
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Efficient calculation of carrier scattering rates from first principles
Nature Communications, 2021 It is difficult to compute the transport properties of a broad array of complex materials both accurately and inexpensively. Here, the authors develop a computationally efficient method for calculating carrier scattering rates of semiconductors, with ...
Alex M. Ganose +5 more
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Nitride Wide-Bandgap Semiconductors for UV Nonlinear Optics
Crystals, 2023 Nitride wide-bandgap semiconductors possess a wide tunable energy bandgap and abundant coordination anionic groups. This suggests their potential to display nonlinear optical (NLO) properties in the UV wavelength spectrum.
Shihang Li, Lei Kang
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Metals, 2021 The formation of Zn and Mg segregations at a tilt Σ5{013} grain boundary (GB) in Al and the effects of these solutes on deformation behavior of polycrystalline Al were investigated using ab initio total energy calculations. Using a step-by-step modeling
Andrey Kuznetsov +3 more
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