Multiscale simulation of high-temperature thermodynamic and mechanical properties of materials
Title: Multiscale simulation of high-temperature thermodynamic and mechanical properties of materials
SNIC Project: SNIC 2022/5-295
Project Type: SNIC Medium Compute
Principal Investigator: Ferenc Tasnádi <>
Affiliation: Linköpings universitet
Duration: 2022-06-27 – 2023-07-01
Classification: 10304 21001


The 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 fields to investigate high temperature thermodynamic, mechanical properties of materials and rare diffusion events. We primarily focus on refractory nitrides for hard coatings (TiN, HfN, NbN,..., their alloys), nitrides for high-energy density applications (materials with polymeric nitrogens) and hidrides for high-temperature superconductivity. Our approach is to use ab-initio molecular dynamics simulations and static density functonal theory calculations (VASP, QE). We map the results to a particular force field (interatomic potential, moment tensor potential) and simulate large-scale dynamical and mechanical effects at mesoscopic scales. We will calculate i) high-temperature phase diagrams and elasticity of hard materials, ii) capture rare diffusion effects, iii) predict thermal conductivity using Boltzman theory of phonons and iv) develop a novel simulation platform to model plastic deformation and dislocation motion. A neural network based approach will be utilized to explore properties of alloys. 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 ab-initio calculations will be performed using VASP and Quantum Espresso (QE). The classical molecular dynamics simulations will be done using LAMMPS.