How Do Alloying Elements Behave at the Grain Boundary?

On an atomic scale, the area of a material in which different crystalline structures come together is known as a #grain boundary. In this video, LIAM HUBER investigates the behavior of alloying elements at grain boundaries. Identifying impracticalities in quantum mechanical #simulation, Huber uses classical simulation to study how atoms behave at the grain boundary and how this influences the properties of that grain boundary. Huber also employs #machinelearning to make predictions and to extend the insights provided by the study. Going forward the research will seek to further explain the influence of a range of variations including, most significantly, temperature.
Original publication: www.nature.com...
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[@hope2633cu]

good talk thanks

[@manojkumargvs4647]

Hello, That was a very clear explanation. Could you share which simulation software has been used? (If it is only allowed to share.)

[@mpisusmat]

Of course! Liam used the Lammps (www.lammps.org) package. For some time now he has been using pyiron (www.pyiron.org) to manage his calculations; If you have conda installed, you can get a python interface to running Lammps quickly and easily with `conda install -c conda-forge pyiron_atomistics lammps` (installation is pretty similar for Windows machines (pyiron.readthedocs.io/en/latest/source/installation.html#lammps-molecular-dynamics-with-interatomic-potentials))

[@manojkumargvs4647]

@@mpisusmat Thank you for your reply.

[@satyamkumarsaw7978]

Is Hall petch relation is applicable for every material. ??

[@mpisusmat]

Thanks for reaching out. Concerning your question: Not for glasses or plastics, but for all crystalline materials yes! In crystals (e.g. a chunk of regular steel), plastic deformation typically happens via the creation and motion of a type of defect called a dislocation. The idea behind the Hall-Petch relationship is that when these dislocations are travelling through the material facilitating deformation, they sometimes run into a grain boundary. These boundaries aren't easy for the dislocations to get past, so this winds up impeding the dislocation motion and making it harder to deform the material. Eventually enough of them pile up at the edge of one of these boundaries to force the deformation process to continue. So the idea is that with smaller grains, there's room for fewer dislocations to pile up and they have a harder time reaching this critical mass to actually keep deformation going. Since there's no such animal as a dislocation in amorphous materials (e.g. glasses and plastics), and the model doesn't apply there.