A comparison between EAM interatomic potentials for Al and Ni: from high to low coordination systems

  • Santiago Peláez Instituto de Ciencia de Materiales de Madrid-CSIC-España
  • Pedro García Mochales Universidad Autónoma de Madrid-España
  • Pedro Serena Instituto de Ciencia de Materiales de Madrid-CSIC-España
Palabras clave: interatomic potentials, EAM, nanowires

Resumen

Two different kinds of interatomic potentials within the Embedded Atom Method (EAM) have been used to study several properties of selected crystalline structures and nanowire configurations (ordered and helical) for Al and Ni based systems. Results clearly indicate the existence of increasing differences in the calculated quantities (cohesive energy and geometrical parameters) as the atomic coordination number decreases. This implies that EAM potentials must be cautiously used when analyzing low coordination systems such as metallic nanowires.

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Cómo citar
Peláez, S., García Mochales, P., & Serena, P. (1). A comparison between EAM interatomic potentials for Al and Ni: from high to low coordination systems. Ciencia, 16(1). Recuperado a partir de https://produccioncientificaluz.org/index.php/ciencia/article/view/9824
Número
Vol. 16 Núm. 1
Sección
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