
Hi Friends, I am Suchismita, here to tell you about our interesting probes at the atomic scale, that gives us so much insight on how and why materials behave the way they do & how can we manipulate their behavior to get the best out of them!
I work with Schrodinger’s equation, to extract very useful numbers that tell me whether my dream of cooking (a reaction, of course!), is going to take place or not; or, in other words, is the reaction thermodynamically feasible? This becomes extremely useful while synthesizing new compounds say, for example, hydrogen storage, or look at new reaction pathways to create new phosphor materials.
Not only bulk properties, these “atomistic calculations” also teach us a lot about interface properties, such as grain boundaries, which are an integral part of poly-crystalline materials. More often than not, these grain boundaries control the strength of metals & alloys more than anything else! To add to the puzzle, many elements, when present in the bulk alloy, actually segregate to grain boundaries, to affect & alter overall bulk properties. So, wouldn’t it be fun if we could find out which elements have a deleterious effect on the grain boundary, say, by weakening them, & which other elements have the potential of strengthening the grain boundaries? That’s exactly what I am currently doing, as a part of the NanoMetals program!
Here we have taken a Pure Nickel grain boundary, as a starting point, as Ni forms the most common base metal for the high temperature superalloys used in jet engines. Of course it has a whole lot of other additions to it, but, one step at a time …..
We have added lot of elements (as dopants) to the grain boundary to inspect their effects on the “Cleavage Energy,” which is the energy to pull two grains apart, along the grain boundary. In presence of the dopant, if we need to put in more energy than in the pure case to cleave the grains, the grain boundary is stronger, and vice versa!
Our calculations show that by putting Sulfur, the cleavage energy of Ni-S goes down compared to pure Ni case. The physical implication is then that S weakens Ni grain boundaries. How about Boron? Boron is experimentally known to be a grain boundary strengthener, and voila! What do our calculations teach us? That Boron addition to grain boundary actually raises the cleavage energy values than the pure Ni grain boundary, hence strengthening it! Well, isn’t it fun, to see our calculations validating long-known experimental facts? We are now exploring role of newer dopants, and I will share those stories soon!
But why this differential behavior? This also can be explained with the help of these calculations! Charge density distribution maps show that the elements that promote charge localization along grain boundaries weaken them, as seen in case of Sulfur. On the other hand, the ones that promote bond sharing, viz. Cr, Hf, B, actually strengthens the grain boundary! Now this can be used as a simple design rule to predict which elements are going to give strong grain boundaries and which are not!
There are also other very interesting insights that these calculations are giving us with respect to functionalizing coatings, say, for superhydrophobic applications. I will be back to share those stories with you some time later! Till then, keep tracking those atoms around you!