Simulaciónes de dinámica molecular del comportamiento mecánico de la aleación Al80Ti15Ni5 nanocristalina y amorfa
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https://doi.org/10.17533/udea.redin.20201009Palabras clave:
dinámica molecular, aleación nanocristalina, vidrio metálico, propiedades mecánicasResumen
Los clásicos mecanismos de deformación basados en defectos de los policristales metálicos no son adecuados para describir el comportamiento mecánico de los materiales metálicos vítreos y nanocristalinos. Su complejidad inherente crea un verdadero desafío para comprender sus complicados fenómenos físicos. El uso de la dinámica molecular (DM) se torna interesante permitiendo evaluar la relación entre la estructura atómica con las propiedades mecánicas. En el presente trabajo, simulaciones de DM fueran utilizadas para estudiar los mecanismos de deformación a nivel de nanoescala de la aleación Al80Ti15Ni5. Los resultados revelaron una dependencia significativa entre el módulo de Young y la estructura atómica. El tipo de estructura a escala atómica, nanocristalina o amorfa, gobierna los mecanismos dela deformación. Para la aleación nanocristalina, el deslizamiento y la difusión del contorno de grano parecen ser los procesos dominantes en la deformación. Además, se observan emisiones de discordancias parciales en los contornos de grano. En el material amorfo, las zonas de transformación por cizallamiento comienzan a formarse en el régimen elástico y se convierten en bandas de cizallamiento actuando como los principales mecanismos en el proceso de deformación. Los resultados indican que las propiedades mecánicas de la estructura amorfa representan un caso límite inferior del nanocristal. Los módulos elásticos determinados en la aleación Al80Ti15Ni5 son muy bajos, por esta razón se evaluaron los efectos de los potenciales interatómicos unarios y ternarios para cada elemento.
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