Multiscale simulation of high-temperature thermodynamic and mechanical properties of hard coatings
Title: Multiscale simulation of high-temperature thermodynamic and mechanical properties of hard coatings
SNIC Project: SNIC 2020/5-246
Project Type: SNIC Medium Compute
Principal Investigator: Ferenc Tasnádi <>
Affiliation: Linköpings universitet
Duration: 2020-05-28 – 2021-06-01
Classification: 10304 21001


The major goal of the project is to provide computational resources to the FunMat-II competence center. The scientific goal is to establish a platform of high accuracy ab-initio molecular dynamics simulations combined with active machine learning of force field to investigate high temperature thermodynamic and mechanical properties of materials. We primarily focus on refractory nitride materials, which includes high-energy density materials (materials with polymeric nitrogens) and materials with extraordinary hardness (TiN, ZrN, etc alloys). Our approach is to use ab-initio molecular dynamics simulations or static density functonal theory calculations (VASP, QE) to create force fields and utilize them in large scale calculations, such as dislocation motion, etc. We use the recently developed approach of machine learning the interatomic potentials (MLIP). With utilizing the gained speed up in the computations we are able to i) calculate high-temperature phase diagrams and elasticity of hard materials, ii) capture rare diffusion effects, iii) predict thermal conductivity or iv) explore the broadening of Fermi surface in high-temperature and high-pressure conditions. Through the FunMat-II competence center we are in close collaboration with Seco Tools and Sandik Coromant. This industrial segment has major interest in high temperature elastic and mechanical properties of nitride alloys. We also collaborate world-leading experimentalists in the filed of high-pressure physics. Our research is supported by the Swedish strategic FunMat-II consortium and the Interdisciplinary Laboratory for Advanced Functional Materials (AFM) at Linköping University. The quantum mechanical (electronic and phonon) calculations will be performed using VASP and Quantum Espresso (QE). The classical molecular dynamics simulations will be done using LAMMPS.