A computational study of the thermodynamic and magnetic properties of Co-alloyed MnPt

Diale, Ramogohlo; Ngoepe, Phuti E.; Moema, Joseph; Phasha, MJ; Möller, Heinrich; Chauke, Hasani

doi:10.1557/s43580-023-00568-4

Cited by 5 publications

(2 citation statements)

References 12 publications

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“…Titanium cluster simulation studies conducted at the pilot plant facility at the CSIR have given valuable insights on titanium metal growth [48]. Recent studies have been extended to magnets [49], including where machine learning cluster expansion methods were employed to find ductile high saturation magnetization and Curie temperature alloys [50].…”

Section: Alloy Developmentmentioning

confidence: 99%

Materials modelling in the University of Limpopo

Ngoepe,

Chadwick,

Sithole

et al. 2024

Interface Focus.

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This article provides insights into building research capacity in computational modelling of materials at the University of Limpopo (UL), formerly University of the North, in South Africa, through a collaboration with a consortium of universities in the United Kingdom (UK) through the support of the National Research Foundation (NRF), formerly the Foundation for Research and Development, and the Royal Society (RS). A background that led to the choice of building research capacity at historically disadvantaged universities in South Africa, including the UL, is given. The modus operandi of the collaboration between the UL and several UK universities on computational modelling of materials is outlined, together with the scientific highlights that were achieved in themes of minerals, energy storage and alloy development. The capacity built in terms of human capital and institutions set up is shared, which is followed by a discussion of the continuing research activities after the formal NRF–RS collaboration ceased with more alignment to industrial applications with national and international support. We conclude by highlighting the success of the project in capacity-building and consolidating the Materials Modelling Centre with developments of high-performance computing in South Africa and the African continent. We comment on the lessons learned regarding successful capacity-building programmes.

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Section: Alloy Developmentmentioning

confidence: 99%

Materials modelling in the University of Limpopo

Ngoepe,

Chadwick,

Sithole

et al. 2024

Interface Focus.

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“…The L1 0 phase was preferred over the B2 phase by both Fe and Cr on the Mn-site, as demonstrated by the thermodynamic and mechanical stability. Furthermore, in another study, we investigated the effect of ferromagnetic element (Co) on the magnetic properties of Mn 50 Pt 50 alloy using the same theoretical approach [17]. The findings indicated that because of the negative heats of formation, the addition of Co favored L1 0 over the B2 phase.…”

Section: Introductionmentioning

confidence: 99%

The Effect of d10 Precious Elements on Structural, Magnetic and Elastic Properties of MnPt Alloy: A First-Principles Study

Diale,

Ngoepe,

Chauke

et al. 2024

Materials

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MnPt’s exceptional stability and extremely high Néel temperature have generated a lot of interest in data storage applications. Previously, it was reported experimentally that the MnPt alloy shows ferromagnetic (FM) behavior at room temperature. In this study, the effects of partial substitution of Pt with Pd, Au, and Ag on magnetic properties is investigated using density functional theory. The stability of Mn50Pt50−xMx (M = Pd, Au, Ag, x = 6.25, 12.5, 18.75) alloys was assessed by determining their thermodynamic, magnetic, and mechanical properties. The calculated lattice constants of Mn50Pt50 agree well with available theoretical results. The Mn50Pt50−xMx alloys’ formability was assessed by measuring the thermodynamic stability using the heat of formation. It was found that B2 Mn50Pt50−xPdx alloys (0 ≤ x ≤ 18.75) are thermodynamically stable due to the negative heat of formation close to that of a pristine MnPt alloy. Based on the elasticity results, the B2 Mn50Pt50−xPdx is most likely to undergo martensitic transformation for the entire considered composition range. From the calculated values of the Poisson′s ratio, it is shown that an increase in Pd, Ag, and Au effectively improves the ductility of the B2 Mn50Pt50−xMx compounds. It was revealed that ferromagnetism is maintained with Pd addition but significantly reduced in the case of Au and Ag. Thus, this work showed that density functional theory can be exploited to propose new possible compositions for future magnets in spintronic applications.

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Phase stability and magnetic properties of B2 and L1₀ PtMn_1-XFe_X alloys: a cluster expansion and ab initio approach

Diale,

Ngoepe,

Moema

et al. 2023

MATEC Web Conf.

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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.

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A computational study of the thermodynamic and magnetic properties of Co-alloyed MnPt

Cited by 5 publications

References 12 publications

Materials modelling in the University of Limpopo

Materials modelling in the University of Limpopo

The Effect of d10 Precious Elements on Structural, Magnetic and Elastic Properties of MnPt Alloy: A First-Principles Study

Phase stability and magnetic properties of B2 and L1₀ PtMn_1-XFe_X alloys: a cluster expansion and ab initio approach

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A computational study of the thermodynamic and magnetic properties of Co-alloyed MnPt

Cited by 5 publications

References 12 publications

Materials modelling in the University of Limpopo

Materials modelling in the University of Limpopo

The Effect of d10 Precious Elements on Structural, Magnetic and Elastic Properties of MnPt Alloy: A First-Principles Study

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

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Product

Resources

About

Phase stability and magnetic properties of B2 and L1₀ PtMn_1-XFe_X alloys: a cluster expansion and ab initio approach