Research and education in ab initio calculations of mechanical properties of materials: applications to hydrogen embrittlement in metals and strength of polymer-metal interfaces

Dept 58 - International Relations Department
Dept 58 - International Relations Department

Published

Updated 18-9-2017
  • Changes in number and Summary

Project
RegionJihomoravský region
Title of the ProgrammeCZ07 - Scholarship Programme
Title of the ProjectResearch and education in ab initio calculations of mechanical properties of materials: applications to hydrogen embrittlement in metals and strength of polymer-metal interfaces
Project Website

https://www.vutbr.cz/en/

Number of the ProjectNF-CZ07-ICP-3-199-2015
Project Promoter

Brno University of Technology

Name of Norwegian Partner(s)

Norwegian University of Science and Technology/Faculty of Engineering Science and Technology

Objective of the Project

The aim of this project was a one-year collaborative work between the group of Advanced Metallic Materials and Metal Based Composites at CEITEC – the Brno University of Technology (BUT), CZ on the one side and the Nanomechanical laboratory at the Norwegian University of Science and Technology (NTNU), NO on the other side. During the project, the ab initio methods that are standardly used by the group of BUT, were successfully integrated into the ongoing research of both hydrogen embrittlement and the engineering of nanoscale metal-polymer interfaces at NTNU. Emphasis was also placed on a collaborative work in a high quality scientific publication that contains the research data obtained during the collaboration. This manuscript is focused on the hydrogen embrittlement in nickel and was submitted to selected international highly impacted journals by the end of 2016. Moreover, selected Ph.D. students at the Nanomechanical lab obtained fundamental skills in ab initio calculations while researchers at BUT received essential skills in molecular dynamic simulations. The acquired MD skills are now commonly used for the research of mechanical properties of materials and also shared with other people (employees and students) at BUT. Beyond the planned cooperation, both groups also implemented the first principles of molecular dynamics simulations implemented in the VASP program. Thus, the main benefits of this cooperation can be summarized in these outcomes: (1) substantially extended cooperation between the research groups in BUT and NTNU, (2) joint work on the research projects at NTNU and (3) the exchange of education knowledge and experience.

Approved grant

1 237 500 CZK

Project DurationStart date: 1.10. 2015, End date: 30.9.2016