About this Abstract |
Meeting |
2nd World Congress on High Entropy Alloys (HEA 2021)
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Symposium
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2nd World Congress on High Entropy Alloys (HEA 2021)
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Presentation Title |
Modelling of Equiatomic Mo-Nb-Ti-Zr and Mo-Nb-Ti Systems for Use in Irradiation Environments |
Author(s) |
Anilas Karimpilakkal, Joseph W Newkirk, Frank Liou, Jason Schulthess, Sriram Praneeth Isanaka, Julia E Medvedeva |
On-Site Speaker (Planned) |
Anilas Karimpilakkal |
Abstract Scope |
Prediction of mechanical properties of materials for use in advanced nuclear reactors is critical as far as the complex radiation environment is concerned where a real time/in-situ performance evaluation may be impossible. A combined approach of Molecular Dynamics (MD) and ab-initio simulations on advanced materials like the High Entropy Alloys (HEAs), whose mechanical properties could be suitable for use in high irradiation environments, could serve to predict this response. For Equiatomic body centered cubic(bcc) Mo-Nb-Ti-Zr and Mo-Nb-Ti systems, supercell approximations to the true disordered state of a given number of atoms per supercell (Special Quasi-random Structure) were calculated. Energy and density optimization calculations for different supercell volumes were done using Vienna Ab initio Simulation Package (VASP) simulations and the atomic distance distribution and the nearest-neighbor environment were studied to define the defect energetics, especially the vacancy formation energies for the systems. Experimental results will be correlated and the comparisons discussed. |
Proceedings Inclusion? |
Undecided |