"Atomistic simulations of precipitate-strengthening for optimum design of light alloys for green transport"
Funding: Argonne National Laboratory
Project period: 2018
Principal Investigator: Prof. Javier Llorca (javier.llorca(AT)imdea.org)
The Center for Nanoscale Materials at Argonne National Laboratory will support the research project entitled “Atomistic simulations of precipitate-strengthening for optimum design of light alloys for green transport”, who will be carried out by Prof. J. LLorca, Dr. I. Papadimitrou and Mr. Gustavo Esteban-Manzanares. The Center for Nanoscale Materials will provide 370000 hours of supercomputer CPU time to determine the energy barrier imposed by the precipitate to the dislocation movement as a function of the applied stress and temperature. This objective will be achieved by a strategy that combines molecular statics and molecular dynamics simulations together with the nudged elastic band method. This information will be used –in combination with transition state theory– to predict the effect of precipitate size, shape and volume fraction on the yield strength of metallic alloys as a function of temperature and to understand why precipitate strengthening is very efficient in some metallic systems (Al, Ni) but not in others (Mg). As a result, novel strategies to design stronger metallic alloys reinforced with nm-sized precipitates are expected to be developed.