RT info:eu-repo/semantics/article
T1 A high-throughput exploration of magnetic materials by using structure predicting methods
A1 Arapan, Sergiu
A1 Nieves Cordones, Pablo
A1 Cuesta López, Santiago
AB We study the capability of a structure predicting method based on genetic/evolutionary algorithm for a high-throughput exploration of magnetic materials. We use the USPEX and VASP codes to predict stable and generate low-energy meta-stable structures for a set of representative magnetic structures comprising intermetallic alloys, oxides, interstitial compounds, and systems containing rare-earths elements, and for both types of ferromagnetic and antiferromagnetic ordering. We have modified the interface between USPEX and VASP codes to improve the performance of structural optimization as well as to perform calculations in a high-throughput manner. We show that exploring the structure phase space with a structure predicting technique reveals large sets of low-energy metastable structures, which not only improve currently exiting databases, but also may provide understanding and solutions to stabilize and synthesize magnetic materials suitable for permanent magnet applications.
PB AIP Publishing
SN 0021-8979
YR 2018
FD 2018-02
LK http://hdl.handle.net/10259/4761
UL http://hdl.handle.net/10259/4761
LA eng
NO EU H2020 Program Project NOVAMAG: Novel,critical materials free, high anisotropy phases for permanentmagnets, by design (Project ID: 686056).
DS Repositorio Institucional de la Universidad de Burgos
RD 04-dic-2024