Integrated Computational Engineering of High-performance Alloys
Title: Integrated Computational Engineering of High-performance Alloys
DNr: SNIC 2014/11-25
Project Type: SNIC Large Compute
Principal Investigator: Pavel Korzhavyi <pavelk@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2015-01-01 – 2016-01-01
Classification: 20506 10402 10304
Homepage: http://www.kth.se/en/itm/inst/mse/organisation/avdelning/materialteknologi
Keywords:

Abstract

The proposed multi-disciplinary research studies planned within this Large-scale allocation project will be in the field of Computational Materials Science. They are related to several active projects funded by Swedish and European Research Foundations: - Hierarchical Engineering of Industrially Relevant Materials (Vinnova Excellence Centre HERO-M), 2007-2016. Funding source: VINNOVA; - ALUminium oXider för processer och produkter (SSF RMA11-0090 "ALUX"), 2013-2017. Funding source: SSF; - Integrated Computational Materials Engineering expert group (ICMEg), 2013-2015. Funding source: EU. Findamental thermodynamic and kinetic properties of transition metals in solid and liquid state at high temperature will be investigated with the aim to form scientific basis for the development of new, cobalt-free binder alloys for cemented carbides (material of cutting tools). The atomic structure, chemical composition, and dynamical processes at the external and internal surfaces in aluminium- and copper-based alloys will be investigated using an integrative approach combining ab initio electronic structure calculations with quantum-mechanical lattice dynamics and classical molecular dynamics simulations. High-performance computing makes it possible to create realistic and very detailed computer models of these materials, as well as to study their properties as a function of temperature, with the precision and resolution that are difficult to achieve in experimental studies. The data to be obtained in this project will be important for understanding the behavior of existing materials (metal-ceramic composites, high-performance steels, aluminum alloys, and copper alloys) in various applications, as well as for the development of new engineering materials and multifunctional electronic devices.