Interface energy determination for the fully coherent β'' phase in Al-Mg-Si: making a case for a first principles based hybrid atomistic modelling scheme

摘要

Multiscale modelling of hardening precipitate interfaces in alloy design This project will develop a new multiscale modelling scheme used to investigate hardening precipitate interfaces in metal alloys. The major aim is to contribute to the fundamental understanding of precipitates and their interfaces in order to predict materials properties. The main idea is to combine models and important physics at different levels, from quantum mechanics and first principle density functional theory to continuum in a seamless integrated multiscale framework capable of predicting the evolution of the precipitate size distribution during heat treatment. A better understanding and control over this evolution would clear the way for major improvements in processing and alloy design. The project is a close collaboration between university and institute sector with validation performed by industry. Especially the fundamental parts of the project are computer intensive and hence urge the need for high performance computing facilities.