Melting points and chemical bonding properties of 3d transition metal elements

Takahara, Wataru

doi:10.1088/1757-899x/61/1/012029

Cited by 11 publications

(9 citation statements)

References 11 publications

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“…In our investigation, for ZnO/CP_RT is reported narrowing d-spacing with crystallite size 20 nm, and for ZnO/CP_120 is reported non-uniform strain with the large crystallites size 27 nm. Meanwhile, the other composites show the uniform strain with narrowing d-spacing of ZnO/CP_10, ZnO/CP_90, and ZnO/CP_240 for crystallite size 16 nm, 20 nm, and 25 nm, respectively, this phenomenon is strongly influenced by the overlaping of neighboring atoms which can contribute to the strain formation [47,48]. Comparison of crystallite size to pure ZnO from previous studies is also reported to determine the changes that occur as an effect…”

Section: Resultsmentioning

confidence: 96%

Highly ordered structure and susceptibility to light absorption of ZnO/calcium phosphate (5%) to enhance the stability of charge diffusion as a methylene blue bond breaker

Abdullah,

Tahir,

Heryanto

et al. 2024

Phys. Scr.

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The composite Zinc oxide/calcium phosphate was successfully prepared using the sol-gel method. The structural and optical properties are observed by using X-Ray Diffraction and Fourier Transform Infra-Red, respectively. The degradation of MB dye is analyzed by using Ultraviolet-Visible spectrometer. The maximum MB degradation is achieved 92.61± 2.7 % and shows the linear correlation to a high optical longitudinal position and enlarged d spacing. Superior photocatalytic activity is demonstrated by ZnO/CP_240 which has a consistent band gap due to its highly ordered structure and susceptibility to light absorption ability, thus triggering better charge diffusion stability. The empirical findings suggest that the introduction of CP at the atomic level into the crystal lattice of ZnO buffer generates a surplus of oxygen vacancies, thereby diminishing the strength of the MB bonding. This, in turn, facilitates the activation of lattice oxygen.

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Section: Resultsmentioning

confidence: 96%

Highly ordered structure and susceptibility to light absorption of ZnO/calcium phosphate (5%) to enhance the stability of charge diffusion as a methylene blue bond breaker

Abdullah,

Tahir,

Heryanto

et al. 2024

Phys. Scr.

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“…The bond length model uses the formula of the compound (encapsulating information about the type of compound, e.g., ionic, Zintl phases, or intermetallic) as well as the composition of the two atomic sites (encapsulating information about chemistry, deficiency, and mixing) as inputs and predicts the most likely nearest neighbor distance. The site compositions and formula are represented using chemical descriptors (e.g., electronegativity, number of valence electrons, or position on the periodic table) available on the Citrination platform. − A heuristic bond length estimate generated by summing the average atomic radii for the sites was also calculated as an additional descriptor. Machine learning and data mining algorithms are significant steps forward for the current single-crystal-based approach, compared to previous automated crystal structure solutions, for example, determining structures from powder diffraction data in a hybrid density functional theory (DFT) experimental way …”

Section: Resultsmentioning

confidence: 99%

Single-Crystal Automated Refinement (SCAR): A Data-Driven Method for Determining Inorganic Structures

et al. 2019

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Single-crystal diffraction is one of the most common experimental techniques in chemistry for determining a crystal structure. However, the process of crystal structure determination and refinement is not always straightforward. Methods for simplifying and rationalizing the path to the most optimal crystal structure model have been incorporated into various data processing and crystal structure solution software, with the focus generally on aiding macromolecular or protein structure determination. In this work, we propose a new method that uses singlecrystal data to determine the crystal structures of inorganic, extended solids called "single-crystal automated refinement" (SCAR). The approach was developed using data mining and machine learning methods and considers several structural features common in inorganic solids, like atom assignment based on physically reasonable distances, atomic statistical mixing, and crystallographic site deficiency. The output is a tree of possible solutions for the data set with a corresponding fit score indicating the most reasonable crystal structure. Here, the foundation for SCAR is presented followed by the implementation of SCAR to determine two newly synthesized and previously unreported phases, ZrAu 0.5 Os 0.5 and Nd 4 Mn 2 AuGe 4 . The structure solutions are found to be comparable with those produced by manually solving the data set, including the same refined mixed occupancies and atomic deficiency, supporting the validity of this automatic structure solution method. The proposed SCAR program is thus verified as being a fast and reliable assistant in determining even complex single-crystal diffraction data for extended inorganic solids.

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“…Another possible cause of such difference can originate from the lack of electron effects. It was shown on the example of 3d transition metals that chemical bonding nature, in particular, bond overlap population, has a signi cant in uence on melting points [48]. However, a detailed investigation of reasons underlying the calculated melting points' overestimation is beyond the scope of this paper.…”

Section: Thermal Expansion and Melting Pointmentioning

confidence: 93%

Angular dependent interatomic potential for Ti–V system for molecular dynamics simulations

Kartamyshev

Липницкий

Boev

et al. 2020

Modelling Simul. Mater. Sci. Eng.

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An interatomic potential for the Ti–V binary alloy focusing on the evolution of defects, including ones arising as a result of the irradiation process, was constructed within the Lipnitskii–Saveliev approach, which accurately takes into account three-particle interactions and the sum of all multi-particle interactions of a higher order in the framework of the centrally symmetric approximation. In the new potential, Ti–V interactions were fitted to the density functional theory data on a set of model structures with different coordination numbers, including ones with vacancies. The properties used for fitting are accurately reproduced by the present potentials for both pure elements and alloy systems. The potential was tested on the binding energies between Ti atoms and self-point defects in bcc V, elastic moduli, thermal expansion and melting point of some alloys, and diffusion. We obtained qualitative agreement for these properties with available theoretical and experimental data. Finally, we investigated the evolution of excess vacancies in the V–4 at% Ti alloy at 700 K, which are typical conditions of vanadium-based alloys for fusion applications. We found that no vacancy loop is formed in the alloy in contrast to the pure V, which agrees with the experimental observations. The potential is expected to be especially suitable for irradiation simulations of vanadium-based V–Ti alloys.

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Melting points and chemical bonding properties of 3d transition metal elements

Cited by 11 publications

References 11 publications

Highly ordered structure and susceptibility to light absorption of ZnO/calcium phosphate (5%) to enhance the stability of charge diffusion as a methylene blue bond breaker

Highly ordered structure and susceptibility to light absorption of ZnO/calcium phosphate (5%) to enhance the stability of charge diffusion as a methylene blue bond breaker

Single-Crystal Automated Refinement (SCAR): A Data-Driven Method for Determining Inorganic Structures

Angular dependent interatomic potential for Ti–V system for molecular dynamics simulations

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