Phase stability and magnetic properties of B2 and L10 PtMn1-XFeX alloys: a cluster expansion and ab initio approach

MnPt-based alloys are promising new materials for magnetic recording and spintronic applications due to their interesting magnetic properties. The underlying thermodynamic properties are still unclear, despite numerous efforts to improve ferromagnetic stability through alloying. In this work, the ph...

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Bibliographic Details
Published inMATEC Web of Conferences Vol. 388; p. 02002
Main Authors Diale, Ramogohlo, Ngoepe, Phuti, Moema, Joseph, Phasha, Maje, Chauke, Hasani
Format Conference Proceeding Journal Article
LanguageEnglish
Published Les Ulis EDP Sciences 01.01.2023
Subjects
Alloying
Clusters
Density functional theory
Ferromagnetism
Free energy
Ground state
Heat of formation
Magnetic properties
Magnetic recording
Phase stability
Stability analysis
Thermodynamic properties
Thermodynamics
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Summary:MnPt-based alloys are promising new materials for magnetic recording and spintronic applications due to their interesting magnetic properties. The underlying thermodynamic properties are still unclear, despite numerous efforts to improve ferromagnetic stability through alloying. In this work, the phase stability of B2 and L10 PtMn1-xFex alloys is investigated using a combination of density functional theory (DFT) and Cluster Expansion (CE). CE model accuracy is evaluated against DFT data, where cross-validation scores were found to be reasonable. The CE generated 16 and 27 new structures on B2 and L10 PtMn1-xFex, respectively. The ground state line predicted 6 stable structures with negative formation energies for both B2 and L10 PtMn1-xFex alloys, suggesting thermodynamic stability. Furthermore, the magnetic strength of the ground state structures is evaluated using DFT.
ISSN:2274-7214
2261-236X
DOI:10.1051/matecconf/202338802002