نتایج جستجو برای: interatomic potential
تعداد نتایج: 1069300 فیلتر نتایج به سال:
The binary molten alloys Mn74Si26 and Mn33 5Si665 have been investigated by means of X-ray diffraction. The total structure factors as well as the total pair correlation functions were evaluated. The interatomic distances and total coordination numbers are given. The structural results for Mn74Si26 were compared to those for amorphous Mn74Si23P3 and for a tetrahedral packing model. A pronounced...
Anomalous lattice dynamics and thermal behavior have been observed for ligand-free, size-, and shapeselected Pt nanoparticles NPs supported on nanocrystalline -Al2O3 via extended x-ray absorption finestructure spectroscopy. Several major differences were observed for the NPs with respect to bulk Pt: i a contraction in the interatomic distances, ii a reduction in the dynamic temperature-dependen...
We investigate the shifts of the core-level binding energies in small gold nanoclusters by using ab initio density-functional-theory calculations. The shift of the 4f states is calculated for magic-number nanoclusters in a wide range of sizes and morphologies. We find a nonmonotonous behavior of the core-level shift in nanoclusters depending on the size. We demonstrate that there are three main...
A new angular-dependent semi-empirical interatomic potential suitable for atomistic simulations of plastic deformation, fracture and related processes in body-centered cubic Ta has been constructed by fitting to experimental properties and a first-principles database generated in this work. The potential reasonably reproduces a variety of properties of Ta, including elastic constants, thermal e...
A generating equation for the mixing rules of interatomic potential energy parameters is proposed. It is demonstrated that this equation can, indeed, reproduce many popular mixing rules. A weighting matrix is used with the generating equation. This weighting matrix approach is superior to the present status of mixing rule development. A systematic framework is given for devising new mixing rule...
Intense femtosecond laser excitation can produce transient states of matter that would otherwise be inaccessible to laboratory investigation. At high excitation densities, the interatomic forces that bind solids and determine many of their properties can be substantially altered. Here, we present the detailed mapping of the carrier density-dependent interatomic potential of bismuth approaching ...
We provide a methodology for generating interatomic potentials for use in classical molecular-dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high-energy collisions. A rigorous method to objectively determine the shape of an interatomic potential over all length scales is introduced by building upon a charged-ion gener...
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