Integrated Computational Engineering of High-performance Materials (2 storage)
| Title: |
Integrated Computational Engineering of High-performance Materials (2 storage) |
| DNr: |
NAISS 2024/6-105 |
| Project Type: |
NAISS Medium Storage |
| Principal Investigator: |
Pavel Korzhavyi <pavelk@kth.se> |
| Affiliation: |
Kungliga Tekniska högskolan |
| Duration: |
2024-04-30 – 2025-05-01 |
| Classification: |
20506 10402 10304 |
| Homepage: |
https://www.kth.se/hero-m-2i |
| Keywords: |
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Abstract
The purpose of this proposal is to allocate additional storage facilities to the computational project NAISS 2025/5-190 "Integrated Computational Engineering of High-performance Materials" (continuation). The details of the computations are specified there.
In brief, the project deals with dynamical computational studies of crystal defects (point defects, surfaces, interfaces, and dislocations) and other types of disorder (vibrational, electronic, or magnetic) in multicomponent 3d-metal alloys, in refractory carbides, as well as in compounds used as functional materials or their precursors (transition and rare-earth element (REE) oxides, hydrides, or hydroxides).. An increased storage allocation of 14000 GiB is kindly requested in connection with the need to store the computed trajectories for ions from the ab-initio or classical molecular dynamics simulations.
