Thermochemical electronegativities of the elements

Tantardini, Christian; Oganov, Artem R.

doi:10.1038/s41467-021-22429-0

Cited by 161 publications

(120 citation statements)

References 67 publications

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“…Fixing the electronegativity of the fluorine atom to the value of 4, he obtained a scale that works surprisingly well despite the fact that the units were already strange (eV −1/2 ). Very recently, Tantardini and Oganov published an improvement in the equation that gives the electronegativity as a dimensionless number [3].…”

Section: Electronegativitymentioning

confidence: 99%

Electronegativity under Confinement

2021

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The electronegativity concept was first formulated by Pauling in the first half of the 20th century to explain quantitatively the properties of chemical bonds between different types of atoms. Today, it is widely known that, in high-pressure regimes, the reactivity properties of atoms can change, and, thus, the bond patterns in molecules and solids are affected. In this work, we studied the effects of high pressure modeled by a confining potential on different definitions of electronegativity and, additionally, tested the accuracy of first-order perturbation theory in the context of density functional theory for confined atoms of the second row at the Hartree–Fock level. As expected, the electronegativity of atoms at high confinement is very different than that of their free counterparts since it depends on the electronic configuration of the atom, and, thus, its periodicity is modified at higher pressures.

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Section: Electronegativitymentioning

confidence: 99%

Electronegativity under Confinement

2021

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Section: Intermetallic Compoundsmentioning

confidence: 99%

A Critical Review on the Properties of Intermetallic Compounds and Their Application in the Modern Manufacturing

Paul

Mukherjee

Singh

2021

Crystal Research and Technology

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Advancement in modern manufacturing processes is allowing researchers to develop new alloy configurations for different applications to reduce weight and increase efficiency. Many alloy combinations are produced that randomly generate different phases of intermetallic compounds (IMCs) in the structure during manufacturing which show unique mechanical and chemical properties. But, the fundamental knowledge of different IMCs is scattered across the material research domain. Thus, in this review, the crystal structures of IMCs are thoroughly discussed which are having structural and functional applications. Furthermore, the issues associated with the dissimilar Fe‐Al, Fe‐Ni, and Ni‐Al systems via modern manufacturing processes such as arc additive manufacturing have been discussed. Moreover, detailed knowledge of ferro‐nickel, nickel‐aluminides, and ferro‐aluminides formed at the interface during the dissimilar deposition in modern manufacturing is provided. Currently, a few transition metal IMCs and some Heusler alloys, are the most promising and are used in applications. The addition of a third alloying element provides the broadening effect on the phase domain of a specific IMC. Furthermore, it has been observed that modern manufacturing processes such as additive manufacturing and others are new and advanced manufacturing technologies used for dissimilar metal deposition, which can control the IMCs in a more favorable direction.

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“…More generally, various recent publications have proposed sophisticated calculated descriptors that might be suitable for improved modelling of these data [68][69][70][71]. In addition, the possibility of improving the results by replacing the Pauling electronegativity values with those from a very recently published electronegativity scale [72] should be explored.…”

Section: Key Contributions Of This Research and Future Directionsmentioning

confidence: 99%

Identifying diverse metal oxide nanomaterials with lethal effects on embryonic zebrafish using machine learning

Robinson¹,

Sarimveis²,

Doganis³

et al. 2021

Beilstein J. Nanotechnol.

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Manufacturers of nanomaterial-enabled products need models of endpoints that are relevant to human safety to support the “safe by design” paradigm and avoid late-stage attrition. Increasingly, embryonic zebrafish (Danio Rerio) are recognised as a key human safety relevant in vivo test system. Hence, machine learning models were developed for identifying metal oxide nanomaterials causing lethality to embryonic zebrafish up to 24 hours post-fertilisation, or excess lethality in the period of 24–120 hours post-fertilisation, at concentrations of 250 ppm or less. Models were developed using data from the Nanomaterial Biological-Interactions Knowledgebase for a dataset of 44 diverse, coated and uncoated metal or, in one case, metalloid oxide nanomaterials. Different modelling approaches were evaluated using nested cross-validation on this dataset. Models were initially developed for both lethality endpoints using multiple descriptors representing the composition of the core, shell and surface functional groups, as well as particle characteristics. However, interestingly, the 24 hours post-fertilisation data were found to be harder to predict, which could reflect different exposure routes. Hence, subsequent analysis focused on the prediction of excess lethality at 120 hours-post fertilisation. The use of two data augmentation approaches, applied for the first time in nano-QSAR research, was explored, yet both failed to boost predictive performance. Interestingly, it was found that comparable results to those originally obtained using multiple descriptors could be obtained using a model based upon a single, simple descriptor: the Pauling electronegativity of the metal atom. Since it is widely recognised that a variety of intrinsic and extrinsic nanomaterial characteristics contribute to their toxicological effects, this is a surprising finding. This may partly reflect the need to investigate more sophisticated descriptors in future studies. Future studies are also required to examine how robust these modelling results are on truly external data, which were not used to select the single descriptor model. This will require further laboratory work to generate comparable data to those studied herein.

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Thermochemical electronegativities of the elements

Cited by 161 publications

References 67 publications

Electronegativity under Confinement

Electronegativity under Confinement

A Critical Review on the Properties of Intermetallic Compounds and Their Application in the Modern Manufacturing

Identifying diverse metal oxide nanomaterials with lethal effects on embryonic zebrafish using machine learning

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