Speaker
Description
The design and development of advanced materials exhibiting high magnetic anisotropy, enhanced thermal stability, and strong mechanical robustness are essential for next-generation spintronic and data storage applications. L1₀-ordered MnPt is a promising rare-earth-free material due to its large magnetocrystalline anisotropy and strong spin polarization. Alloying MnPt with transition metals such as Ru has been explored to improve its magnetic performance, while Mn-Pt-Ru systems are also known to exhibit antiferromagnetic behaviour at low temperatures. However, the thermodynamic stability and ordering behaviour of these ternary alloys remain insufficiently understood. In this study, the structural and thermodynamic properties of MnPt1-xRux alloys were investigated using the cluster expansion method combined with first-principles calculations. The cluster expansion model converged at iteration 26 with 40 structures and a cross-validation score of 1.4 meV, indicating a reliable description of configurational energetics. A total of 40 ternary configurations were predicted, and all calculated formation energies were found to be negative, demonstrating strong thermodynamic stability and a tendency toward compound formation across the composition range. The Mn6Ru2Pt4 composition (16.67 at. % Ru) exhibited the lowest formation energy and crystallizes in the orthorhombic Cmmm space group, identifying it as the most stable ordered phase. These results provide new insight into the phase stability and ordering tendencies of MnPt1-xRux alloys, supporting their potential for high-performance spintronic and magnetic data storage applications.
Keywords: MnPt1-xRux alloys, DFT, Cluster expansion, structural properties
applications.
| Apply for student award at which level: | MSc |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |