Computational determination of kinetic, thermodynamic and spectroscopic properties of technologically relevant materials

SNIC 2017/1-82


SNAC Medium

Principal Investigator:

Annika Borgenstam


Kungliga Tekniska högskolan

Start Date:


End Date:


Primary Classification:

20506: Metallurgi och metalliska material

Secondary Classification:

10304: Den kondenserade materiens fysik

Tertiary Classification:

10402: Fysikalisk kemi



This project is aimed at generating kinetic, thermodynamic and spectroscopic data for technologically relevant transition metals in both the solid and liquid states. This work will be carried within the contexts of the materials genome and the integrated computational materials engineering initiatives, and has as ultimate goals: the improvement of existing data in kinetic and thermodynamic databases and generating new data which is cannot be determined via experimental methods. This study will make use of state-of-the-art methodologies within the framework of density functional theory and molecular dynamics with periodic boundary conditions in order to generate thermodynamic and statistical mechanical data for transition metals and their alloys such as: heats and entropies of fusion, diffusion coefficients in solids liquids, radial distribution functions, and spectroscopic data such as vibrational and electronic spectra. Whenever possible, the data computed will be validated against experimental data. The methodology to be used, ab initio molecular dynamics, is a computationally demanding technique that requires the usage of large supercell models in order to generate data with good accuracy. In this way this work is at the forefront of the modern approaches to the study of materials and their properties and will generate knowledge of relevance to the materials and solid state physics communities.