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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.