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Inverse Hall-Petch Behavior in Nanocrystalline Aluminum Using Molecular Dynamics
Estudio del comportamiento inverso de Hall-Petch en aluminio nanocristalino usando dinámica molecular
DOI:
https://doi.org/10.15446/ing.investig.93635Keywords:
molecular dynamics, Hall-Petch, mechanical behavior, nanocrystalline aluminum (en)dinámica molecular, Hall-Petch, comportamiento mecánico, aluminio monocristalino (es)
This work investigates the mechanical behavior of nanocrystalline aluminum, with special focus on deformation mechanisms, using molecular dynamics simulations with an interatomic potential parameterized by the authors. To this end, four nanocrystalline samples with grain sizes ranging from 8,2 to 14,2 nm were constructed, each with a volume of 15 x 15 x 20 nm3. As expected, the data from the tensile tests at a strain rate of 1,0 x 109 s−1 showed an inverse Hall-Petch relationship. The work hardening behavior revealed no significant gain in mechanical strength. The dislocation analysis indicated that perfect dislocation density decreases during tensile testing, while the Shockley partials increase. Grain boundary-mediated plasticity was evidenced with atomic diffusion along grain boundaries, as well as by grain rotation. Thus, it is concluded that the conventional plastic deformation mechanisms of metals are not preponderant for nanocrystalline aluminum.
En este trabajo se evalúa el comportamiento mecánico del aluminio nanocristalino, con especial atención a los mecanismos de deformación, utilizando simulaciones de dinámica molecular mediante un potencial interatómico parametrizado por los autores. Para este fin, se construyeron cuatro muestras nanocristalinas con tamaños de grano que oscilaban entre 8,2 y 14,2 nm, cada una con un volumen de 15 x 15 x 20 nm3. Como se esperaba, los datos de los ensayos de tracción con tasa de deformación de 1,0 x 109 s−1 mostraron una clara relación inversa de Hall-Petch. El comportamiento de endurecimiento por trabajo mecánico no reveló una ganancia significativa de resistencia mecánica. El análisis de las dislocaciones indicó que las dislocaciones perfectas disminuyen durante los ensayos de tracción, mientras que los parciales de Shockley aumentan. Se evidenció la plasticidad del material con la difusión atómica a lo largo de los lı́mites de grano, ası́ como por la rotación de los granos. De este modo, se concluye que los mecanismos convencionales de deformación plástica de los metales convencionales no son preponderantes para el aluminio nanocristalino.
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Copyright (c) 2022 Alexandre Melhorance Barboza, Luis César Rodríguez Aliaga, Ivan Napoleão Bastos
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