Electronegativity and enthalpy of mixing biplots for High Entropy Alloy solid solution prediction

Leong, Zhaoyuan; Huang, Yuhe; Goodall, Russell; Todd, Iain

doi:10.1016/j.matchemphys.2017.09.001

Cited by 32 publications

(27 citation statements)

References 16 publications

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“…Attempts to discriminate between compositions include using Hume-Rothery 25 rules of valence electron concentration 26 , and the Miedema model 27 to investigate solid-solution stability. Other predictive semi-empirical parameter schemas attempting to obtain more accurate results also exist [3][4][5]26,[28][29][30] . A method correlating bondlength distortion to structural stability is used in this work 31 , with further details in the Supplementary Appendix A.…”

Section: Alloy Designmentioning

confidence: 99%

Magnetic properties of the complex concentrated alloy system CoFeNi0.5Cr0.5Alx

Morley

Quintana-Nedelcos

et al. 2020

Sci Rep

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We study the change in magnetisation with paramagnetic Al addition in the CoFeNi 0.5 cr 0.5-Al x (x: 0, 0.5, 1, and 1.5) complex concentrated alloy. The compositions were developed utilising the Mulliken electronegativity and d-electron/atom ratio. Spherical FeCr rich nanoprecipitates are observed for X: 1.0 and 1.5 in an AlCoNi-rich matrix. A ~ 5 × increase in magnetisation (from 22 to 96 Am 2 /kg) coincides with this nanoprecipitate formation-the main magnetic contribution is determined to be from FeCr nanoprecipitates. The magnetisation increase is strange as paramagnetic Al addition dilutes the ferromagnetic Fe/Co/Ni additions. In this paper we discuss the magnetic and structural characterisation of the cofeni 0.5 cr 0.5-Al x composition and attempt to relate it to the interfacial energy. The innovation of new materials has been deemed to be the key topic for development of new technologies in our modern world. For alloys, the traditional approach has been to consider the effect of multiple dilute additions to a larger alloy matrix. New complex concentrated alloys (CCAs), which are near-equimolar multiple element alloys (> 3) challenge this view and have pushed alloy research towards the centre of phase diagrams 1,2. Multiple alloying components mean that they can possess large property permutations owing to the vast compositional space that they cover. Considerable work has been done on understanding how compositionalstructure affects mechanical properties. However, their functional properties are rarely the primary focus. As the base elements of CCAs are often CoFeNi (which is a known soft magnetic alloy), this can provide a basis for alloy design 1-5. Our motivation in this work is to therefore investigate the potential of CCAs as soft magnetic materials.

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Section: Alloy Designmentioning

confidence: 99%

Magnetic properties of the complex concentrated alloy system CoFeNi0.5Cr0.5Alx

Morley

Quintana-Nedelcos

et al. 2020

Sci Rep

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“…These parameters are analogous to those used in HEO design where the valence electron concentration and electronegativity difference describes charge transfer characteristics. Leong et al [16] demonstrated that the mean electronegativity of the biplots can be used to determine the phase stability of HEAs when used together in biplots with enthalpy of mixing values, and studies have been shown that electronegativity (X) values can be used to design oxides for use as supercapacitors [18].…”

Section: Parameter Selection For Phase Stabilitymentioning

confidence: 99%

“…This derivation affects its effectiveness in making semi-empirical predictions since the reactivity of gaseous compounds can be vastly different from their solid and liquid forms due to significantly higher entropy and kinetic energy for collisions. For the valence electron concentration (VEC), the enthalpy of mixing scales linearly with it with some deviations due to incorrect quantum behaviours being represented [16,22]. The origin of the biplot's ability to differentiate changes in the local environments can be written as [16]:…”

Section: Parameter Selection For Phase Stabilitymentioning

confidence: 99%

“…These properties are analogous to those found in HEA design where the atomic size mismatch, enthalpy of mixing, configurational entropy, and valence electron concentration are all important parameters for design. These parameters have been developed into semiempirical models that can be used in FDD [15][16][17], and due to the similarities between HEO and high-entropy alloys it may be that such models could be useful in HEO design.…”

Section: Introductionmentioning

confidence: 99%

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Can Empirical Biplots Predict High Entropy Oxide Phases?

Leong

Desai²,

Morley

2021

J. Compos. Sci.

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High entropy oxides are entropy-stabilised oxides that adopt specific disordered structures due to entropy stabilisation. They are a new class of materials that utilises the high-entropy concept first discovered in metallic alloys. They can have interesting properties due to the interactions at the electronic level and can be combined with other materials to make composite structures. The design of new meta-materials that utilise this concept to solve real-world problems may be a possibility but further understanding of how their phase stabilisation is required. In this work, biplots of the composition’s mean electronegativity are plotted against the electron-per-atom ratio of the compounds. The test dataset accuracy in the resulting biplots improves from 78% to 100% when using atomic-number-per-atom Z/a ratios as a biplot parameter. Phase stability maps were constructed using a Voronoi tessellation. This can be of use in determining stability at composite material interfaces.

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“…For this purpose, a combination of parameters relevant in this context have been considered for their synthesis, including aspects of phase formation, microstructure and phase stability, strengthening mechanisms, and high temperature properties, as well as the density and cost [15][16][17][18][19][20][21].…”

Section: Introductionmentioning

confidence: 99%

Prediction of phase, hardness and density of high entropy alloys based on their electronic structure and average radius

Calvo-Dahlborg

Mehraban

Lavery

et al. 2021

Journal of Alloys and Compounds

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HAL is a multi-disciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L'archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d'enseignement et de recherche français ou étrangers, des laboratoires publics ou privés.

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Electronegativity and enthalpy of mixing biplots for High Entropy Alloy solid solution prediction

Cited by 32 publications

References 16 publications

Magnetic properties of the complex concentrated alloy system CoFeNi0.5Cr0.5Alx

Magnetic properties of the complex concentrated alloy system CoFeNi0.5Cr0.5Alx

Can Empirical Biplots Predict High Entropy Oxide Phases?

Prediction of phase, hardness and density of high entropy alloys based on their electronic structure and average radius

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