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Understanding advanced materials from the atomic point of view

    1. [1] Universidad de Burgos

      Universidad de Burgos

      Burgos, España

  • Localización: III Jornadas de Doctorandos de la Universidad de Burgos: Universidad de Burgos, 15 y 16 de diciembre de 2016 / coord. por José Luis Cuesta Gómez; Joaquín A. Pacheco Bonrostro (dir.), 2016, ISBN 978-84-16283-30-9, págs. 255-263
  • Idioma: inglés
  • Texto completo no disponible (Saber más ...)
  • Resumen
    • The general topic of this study is the computational analysis of materials with remarkable physical and mechanical properties (such as resistance to heat, wear and stress) that make them very suitable for most of the technological and industrial applications, for instance, those ones that involve extreme conditions. The study will be performed using a “multiescale modelling” approach. This approach is based on computations and experiments at different time and length scales, these ones may concern atoms, macromolecules, up to the material itself, while time scales can assume a very wide range, starting from pico-, nano- and micro- seconds for computation of electronic and dynamical properties, up to years for studying the whole production chain, including mechanical properties experiments. In this study, only the first steps of the multi-scale modelling are performed, that are, ab-initio calculations for prediction of electronic structures and molecular dynamics simulations for the study of the dynamical behaviour of bigger systems, i.e., their evolution with time.

      We present first results of our study. We are setting up a methodology to study materials of interest for aerospace and inertial nuclear fusion, under the stress conditions of nanoimpacts. This study is performed with Molecular Dynamics simulations and aims to compare the response of some refractory metals by means of studying their behaviour after the impact with high-energy debris: production of defects such as interstitial and vacancies in the microstructure of the materials, evolution of dislocations with time, volume of the voids created and amount of particles ejected from the surface, evolution of the average kinetic energy of the material, are going to be studied. The general idea of this work is to compare vary refractory metals as shield in materials for extreme conditions applications and to proceed by adding a grain-boundary interface in the structure to study the behaviour of the grain-boundary towards “damage healing”.


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