Integrated Computational Engineering of High-performance Materials
Title: Integrated Computational Engineering of High-performance Materials
SNIC Project: SNIC 2020/6-14
Project Type: SNIC Medium Storage
Principal Investigator: Pavel Korzhavyi <pavelk@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2020-02-04 – 2021-02-01
Classification: 20506 10402 10304
Homepage: https://www.mse.kth.se/research/research-center/hero-m-2i
Keywords:

Abstract

The purpose of this proposal is to allocate storage facilities to the computational project SNIC 2020/5-50 "Integrated Computational Engineering of High-performance Materials" submitted to SNAC. The details of the computations are specified there. In brief, the project deals with dynamical computational studies of of defects (point defects and extended defects including surfaces, interfaces, and dislocations) in multicomponent metallic alloys based on 3d transition metals (Fe, Co, Ni, and Cu), e.g., steels, superalloys, and metal-ceramic composite materials. An increased storage allocation is kindly requested in connection with the need to store the computed trajectories for ions from the ab initio or classical molecular dynamics simulations.