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Engineering property optimization based on atomistic models: myth or reality (invited presentation)

G. Goldbeck
Goldbeck Consulting Ltd, UK

Keywords: materials design, property optimization, multiscale modeling, engineering modeling, integrated design


Atomistic modelling has long been striving to be integrated into the engineering design and property optimization processes. While initially more of a dream, it has come closer to reality. Major factors in this development have been the dramatic increase in computing power, improved functionality, speed and robustness of modelling software, and not least also the shrinking of technology levels to the nanoscale. Nevertheless, while quantum and molecular modelling researchers have been reporting successful applications in a number of areas, there seems still relatively little impact on engineering practice. There are various approaches including a bottom-up, multiscale modelling approach which aims to reach engineering relevant scales starting from the quantum or atomistic level, while the top-down approach builds additional levels of material detail into engineering models. Finally, there is a ‘third way’ which is workflow-centric, and focused on integration of method that can provide the information needed at various stages of a complex process. The presentation is going to review application examples covering the different approaches in aerospace, electronics, and personal care, and assess their impact on engineering the material and product design.
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