Title:	Integrated Computational Engineering of High-performance Materials
DNr:	SNIC 2022/6-50
Project Type:	SNIC Medium Storage
Principal Investigator:	Pavel Korzhavyi <pavelk@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2022-03-01 – 2022-11-10
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 2022/5-105 "Integrated Computational Engineering of High-performance Materials" (continuation) submitted to SNAC. The details of the computations are specified there. In brief, the project deals with dynamical computational studies of of defects with computational modeling of lattice defects (point defects, surfaces, interfaces, and dislocations) and other types of disorder (vibrational, electronic, or magnetic) in multicomponent alloys of 3d metals (Fe, Co, Ni, and Cu) such as steels, superalloys, and metal--ceramic composites based on cubic or hexagonal MeC. 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.