Materials Design

3-D interfaces
We show that the atomically chemically graded interface (which we refer to as 3-D interface) between Ti/TiN is thermodynamically stable over a sharp interface.

Single atom catalyst
To achieve well-dispersed single atom Au, Nb needs to be implanted in BaO, which is stable at the interstitial site in BaO. We show that such charged Au atoms are stable against agglomeration. This process of stabilizing Au on an oxide support provides a distinct advantage over the known methods involving substitutional doping of oxide with TMs using conventional chemical routes.

High Na intercalation and high stability
A simple, fast, and scalable microwave-assisted sol–gel route has been employed to synthesize the in situ carbon-coated Na3V2(PO4)3 (C-NVP) cathode embedded in a 3D mesoporous carbon matrix. Such a robust microstructure has been optimized through the gelation time and content of citric acid.

Atomistic modeling of entropy stablized alloys
We show that a maximum reduction in unstable stacking fault energy could be achieved for alloys having positive heat of mixing. Therefore, while selecting the alloying elements one should ensure the positive enthalpy of formation is well compensated by the sufficiently large entropy.

Predicting 3-D metal/ceramic interface
We predicte tomic level chemical gradation in a few scientifically and technologically relevant metal/ceramic systems, a combination of 10 metals (M=Ti, Zr, Hf, V, Nb, Ta, Mg, Al, Cr, and Fe) and 30 ceramics MaXb (X=C, N, and O) were explored.

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About the Group

We believe that design of new material system can be accelerated by closely assisting experiments with reliable simulations. In order to achieve this goal, we work with experimentalist, and also do experiments our-self. We use atomistic modeling tools such as density functional theory (DFT), and machine learned potential to establish processing-structure-properties relationship. Focus is on material system having complex chemical and configurational space, for example nano-materials, interfaces, high entropy materials, etc. Such materials system are, could not be studied in desired detail or too expense to do so, experimentally. For example, knowing exact atomic structure of metal/ceramic interfaces and its effect on properties could help in improving their properties but could not be done experimentally. In such cases combining experimental results with atomistic simulations can help in better understanding.