کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
2058662 | 1543967 | 2016 | 12 صفحه PDF | دانلود رایگان |
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. Most simulations to-date, however, 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. To this end, we propose a new method and software tool called nanosculpt with the following features:
• The method allows for easy sample generation for atomistic simulations from any arbitrarily shaped 3D enclosed volume.
• The tool can be used to build atomistic samples from artificial geometries, including CAD geometries and structures obtained from simulation methods other than atomistic simulations.
• The tool enables the generation of experimentally informed atomistic samples, by e.g. digitization of micrographs or usage of tomography data.
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Journal: MethodsX - Volume 3, 2016, Pages 219–230