NATH, Pinku

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NATH, Pinku
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YOSHIOKA, Masaharu Group
Principal Investigator
Faculty Members
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    NATH, Pinku

About the Research

Research Theme

Developing a knowledge-based system for AFIR chemical reaction database so that it can be used in the process of decision-making, and developing numerical algorithms and automated scientific software to understand the behavior of materials.


Nano/solid mechanics, phonon, DFT, molecular dynamics, knowledge management, ontology

Research Outline

Developing knowledge-based system for Chemical Reaction Database: Artificial force-induced reaction, AFIR is a computational methodology developed within ICReDD which is used to study various types of chemical reactions. This process generates a large number of data. These generated data are saved into a database. The information contained in this database needs to be transformed and classified into an intelligible form so that it can be used in the process of decision-making. Ontology is a branch of computer science that deals with transforming information into knowledge. I am developing the software named ONTOAFIR (Ontology+AFIR) that will allow us to extract knowledge from the reaction database.

Discovery of Ultra-High Temperature materials: UHT materials are very important for various critical applications which include molten metal containment, high-temperature electrodes, wear-resistant surfaces, etc. My research is motivated to design materials particularly useful for power plants, turbine engines, and aerospace industries. The needed materials in these particular fields demand constant improvements. Materials that can withstand extreme temperature, remain chemically inert, and keep intact their physical properties under rapid heating/cooling conditions are necessary for improvements.

Research History

Please see my CV.

Representative Research Achievements

  • High-Throughput Screening of the Thermoelastic Properties of Ultrahigh-Temperature Ceramics. P. Nath, J. J. Plata, J. S. Andreo, E. J. Blancas, A. M. Márquez, and, J. F. Sanz. ACS Appl. Mater. Interfaces, 2021, 13, 29843–29857.
    DOI: 10.1021/acsami.1c08832
  • AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids. P. Nath, D. Usanmaz, D. Hicks, C. Oses, M. Fornari, M. B. Nardelli, C. Toher, S. Curtarolo. Phys. Rev. Materials, 2019, 3, 073801.
    DOI: 10.1103/PhysRevMaterials.3.073801
  • An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW-AAPL Automatic Anharmonic Phonon Library. J. J. Plata, P. Nath, D. Usanmaz, J. Carrete, C. Toher, M. de Jong, M. F. M. Asta, M. B. Nardelli, S. Curtarolo. NPJ Comput. Mater., 2017, 3, 2017, 1-10.
    DOI: 10.1038/s41524-017-0046-7
  • High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation. P. Nath, J. J. Plata, D. Usanmaz, R. Al R. Orabib, M. Fornari, M. B. Nardelli, C. Toher, S. Curtarolo. Comp. Mat. Sci., 2016, 125, 82-91.
    DOI: 10.1016/j.commatsci.2016.07.043