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Arun Prakash's blog

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Nanosculpt: A methodology for generating complex realistic configurations for atomistic simulations

Atomistic simulations have now become commonplace in the study of the deformation and failure of materials. Increase in computing power in recent years has made large-scale simulations with billions, or even trillions, of atoms a possibility. Nevertheless, most simulations to-date, are still performed with quasi-2D geometries or rather simplistic 3D setups. Although controlled studies on such well-defined structures are often required to obtain quantitative information from atomistic simulations, for qualitative studies focusing on e.g. the identification of mechanisms, researchers would greatly benefit from a methodology that helps realize more realistic configurations. The ideal scenario would be a one-on-one reconstruction of experimentally observed structures. NanoSCULPT allows you to do precisely this for both crystalline and amorphous structures.

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Atom probe informed atomistic simulations reveal the importance of local interface curvature

The interaction of dislocations with precipitates is an essential strengthening mechanism in metals, as exemplified by the superior high-temperature strength of Ni-base superalloys. Here we use atomistic simulation samples generated from atom probe tomography data of a single crystal superalloy to study the interactions of matrix dislocations with a gamma' precipitate in molecular dynamics simulations.

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A multiscale simulation framework of the ARB process

The accumulative roll bonding process is one of the most prominent severe plastic deformation processes for obtaining sheet materials with ultra-fine-grained microstructures and high strength. The properties of such sheets differ significantly from those of conventionally rolled sheets. It is hence desirable to have a simulation framework that can accurately predict the material properties, including the evolving texture and anisotropy during processing.

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