Interatomic Potentials
Mostrando 1-6 de 6 artigos, teses e dissertações.
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1. Mechanical Behavior of Nano Structures Using Atomic-Scale Finite Element Method (AFEM)
Abstract This work presents a detailed description of the formulation and implementation of the Atomistic Finite Element Method AFEM, exemplified in the analysis of one- and two-dimensional atomic domains governed by the Lennard Jones interatomic potential. The methodology to synthesize element stiffness matrices and load vectors, the potential energy modifi
Lat. Am. j. solids struct.. Publicado em: 2017
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2. Espectroscopia de alcalinos em Hélio líquido / Spectroscopy of Alkali in Liquid Helium
Alkali atoms are good probes for the understanding of liquid He properties. As such considerable experimental attention has been devoted to the analysis of the changes of line position and widths of the absorption spectra of alkali atoms in liquid He environment. On the theoretical side, several studies have used simplified models such as bubble and cluster
Publicado em: 2010
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3. Avaliação de diferentes potenciais interatômicos no cálculo do tensor de elasticidade do tungstato de zircônio
O Tungstato de Zircônio (ZrW2O8) é um material que exibe Expansão Térmica Negativa (ETN), isotrópica em um amplo intervalo de temperatura (0,3 a 1050 K). Apesar de amplamente estudado, existem controvérsias acerca dos mecanismos microscópicos responsáveis por este comportamento. A fase cúbica deste composto, denominada a-ZrW2O8, já foi motivo de es
Publicado em: 2009
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4. Shape transition and dislocation nucleation in strained epitaxial islands
We study numerically the equilibrium shape, shape transition and dislocation nucleation in strained epitaxial islands with a two-dimensional atomistic model, using interatomic potentials of Lennard-Jones type. The phase diagram for the equilibrium island shapes as a function of island size and lattice misfit with the substrate is obtained by an energy minimi
Brazilian Journal of Physics. Publicado em: 2006-06
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5. Defect centers in a-SiNx: electronic and structural properties
By combining ab initio methods and interatomic potentials, we investigated the electronic and the structural properties of amorphous silicon nitride. Our results show the trends on the electronic band structure of SiNx (0.5 < x < 1.8) as the nitrogen content changes, and are in good agreement with the experimental data.Hydrogenation of the systems was found
Brazilian Journal of Physics. Publicado em: 2002-06
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6. Discrimination of native protein structures using atom–atom contact scoring
We introduce a method for discriminating correctly folded proteins from well designed decoy structures using atom–atom and atom–solvent contact surfaces. The measure used to quantify contact surfaces integrates the solvent accessible surface and interatomic contacts into one quantity, allowing solvent to be treated as an atom contact. A scoring function
The National Academy of Sciences.