Simulaciones atomísticas de materiales nanoestructurados bajo condiciones extremas / Atomistic simulations of nanostructured materials under extreme conditions.

Rodríguez Nieva, Joaquín (2010) Simulaciones atomísticas de materiales nanoestructurados bajo condiciones extremas / Atomistic simulations of nanostructured materials under extreme conditions. Master in Engineering, Universidad Nacional de Cuyo, Instituto Balseiro.

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Abstract in Spanish

Se estudiaron materiales nanoporosos bajo condiciones extremas de deformación y de radiación mediante simulaciones de dinámica molecular. En cuanto a la deformación plástica, se estudió la creación y dinámica de dislocaciones en oro y se obtuvieron las curvas de tensión-deformación y densidad de dislocaciones necesarias para los modelos continuos. La plasticidad del material es afectada por los nanoporos ya que facilitan la fluencia, aumenta el número de fuentes de dislocaciones y alteran el endurecimiento por deformación debido a la interacción de dislocaciones de diferentes poros. La velocidad de deformación es un parámetro importante, ya que modifica la generación y movimiento de dislocaciones. Se encontró que a mayores velocidades de deformación, mayores son las tensiones y deformación de fluencia, y también la densidad de dislocaciones alcanzada debido a que hay menor tiempo para mover y acomodar dislocaciones. En cuanto a la irradiación, se estudió el efecto de la porosidad durante el bombardeo por iones rápidos usando potenciales de interacción de Lennard-Jones. Se encontró que el número de átomos eyectados por ion no es afectado por la porosidad, contrariamente a lo que se usa en numerosos modelos. Para materiales con porosidades del 45% y temperaturas 15 veces superiores a las de fusión, el efecto de la irradiación es fuertemente localizado y superficial, sin observarse degradación del material debido a la disminución de la conductividad térmica. La geometría de los materiales nanoporosos tienen un efecto en las funciones de distribución de los átomos eyectados. Se estudió este efecto mediante simulaciones Monte Carlo.

Abstract in English

Nanoporous materials under extreme conditions of deformation and radiation were studied using molecular dynamics simulations. The creation and dynamics of dislocations in gold was studied, and stress-strain and dislocation density curves necesary for continuum models were obtained. Plasticity is affected by the nanopores. Fluency is achieved at lower stresses, the number of dislocation sources increases and the process of strain hardening is altered due to dislocation interaction. The speed of the deformation modifies the production and movemento of dislocations. At higher speeds, yield stress and strain is increased, and higher densities can be achieved due to the reduced time to move and accomodate dislocations. The effect of porosity was studied under irradiation of swift ions using Lennard-Jones potentials. It was found that the number of sputtered atoms is not affected by porosity, contraryto what is used in numerous models. For materials with 45% porosity and spike temperatures 15 times higher than the fusion temperature, the effect of irradiation is highly localized and superficial, and material degradation due to thermal conductivity reduction was not observed. The geometry of nanoporous materials has an effect on the distribution functions of the eyecta. This effect was using Monte Carlo simulations.

Item Type:Thesis (Master in Engineering)
Keywords:Nanostructures; Nanoestructuras; Finite elecment method; Nanoscience; Nanociencia; Nanostructured materials; Materiales nanoestructurados; Molecular dynamics; Dinámica molecular
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Subjects:Engineering > Measurement of mechanical properties
Divisions:Aplicaciones de la energía nuclear > Tecnología de materiales y dispositivos > Mecánica computacional
ID Code:166
Deposited By:Marisa G. Velazco Aldao
Deposited On:12 Aug 2010 11:12
Last Modified:27 Mar 2012 14:20

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