Title:	Multiscale simulation of high-temperature thermodynamic, transport and mechanical properties of materials
DNr:	NAISS 2025/5-384
Project Type:	NAISS Medium Compute
Principal Investigator:	Ferenc Tasnádi <ferenc.tasnadi@liu.se>
Affiliation:	Linköpings universitet
Duration:	2025-07-01 – 2026-07-01
Classification:	10304
Homepage:	https://liu.se/forskning/funmat-ii
Keywords:

Abstract

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. This supports our aim to build the unique hard coating alloy database HADB. We primarily focus on refractory B1, B3, B4 nitrides, carbides and borides together with bcc high-entropy metallic alloys for hard coating industry and nuclear reactor applications. Our approach is based on HTTK package to use ab-initio molecular dynamics simulations and static density functonal theory calculations (utilizing VASP, QE software packages) together with machine learned interatomic potentials (MLIP). In this project we have four major objectives; i) continue the investigation of mechanical properties of refractory nitrides and nitride multilayers using machine learned interatomic potentials, ii) add more data (Nb, Ta and Si containing alloys) to our Hard coating Alloy Database (HADB) developing our workflow with HTTK software package and iii) utilize neural network based approaches to learn/explore/predict properties of alloys using HADB. Our last objective is to use the full potential local orbitals FPLO software and analyze the topological features of electronic structure of metastable "exotic" material's phases. Through the FunMat-II competence center we are in close collaboration with Seco Tools and Sandik Coromant. 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.