High-throughput search for permanent magnets among magnetic alloys
Title: High-throughput search for permanent magnets among magnetic alloys
SNIC Project: SNIC 2022/5-338
Project Type: SNIC Medium Compute
Principal Investigator: Alena Vishina <alena.vishina@physics.uu.se>
Affiliation: Uppsala universitet
Duration: 2022-06-27 – 2023-07-01
Classification: 10304
Keywords:

Abstract

The main objective of the project is the search for rare-earth-free permanent magnets. Alena Vishina (AV) and Madhura Marathe (MM) are planning to consider different materials. Alena Vishina will perform a high-throughput search on magnetic alloys (containing Cr, Mn, Fe, Co, and Ni). To our knowledge, no data-mining or high-throughput search of ICSD database has been done among alloys before since they require a different treatment compared to the ordered compounds. Madhura Marathe is interested in Heisler alloys and the effect of strain, disordering, and alloying on their magnetic properties to tune the transition temperature. Ab-initio density functional theory is used to calculate structural and magnetic properties including exchange interactions.