Influence of the inversion factor on Madelung constants in spinel systems

Khalaf, Kadhim A.M.

doi:10.1016/j.ssc.2020.114134

Cited by 2 publications

(1 citation statement)

References 26 publications

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“…While the solid solution approaches above were developed for inter-metallic solid solutions only, electrostatic methods that generate periodic cells with multiple “ion” sites and evaluate their structural stability or formation energies with the classical point charge model have been developed as well. − Recently, the electrostatic approach to solid solutions has been adopted in sampling techniques that find stable site arrangements. For example, Chen and Li developed a high-throughput sampling algorithm using neutral polyhedron units (NPUs) that strategically sum over the valences of cations and surrounding fractional anions, with which they successfully generated 12,870 site arrangements for the spinel type LiMn 2 O 4 , evaluated their Madelung energies E Madelung , and discussed the point charge ordering of Mn 3+ and Mn 4+ ions .…”

Section: Introductionmentioning

confidence: 99%

EwaldSolidSolution: A High-Throughput Application to Quickly Sample Stable Site Arrangements for Ionic Solid Solutions

2023

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Data-driven materials design of ionic solid solutions often requires sampling (meta)stable site arrangements among the massive number of possibilities, which has been hampered by the lack of relevant methods. Herein, we develop a quick highthroughput sampling application for site arrangements of ionic solid solutions. Given the Ewald Coulombic energies for an initial site arrangement, EwaldSolidSolution updates the modified parts of the energy with varying sites only, which can be exhaustively estimated by using massively parallel processing. Given two representative examples of solid electrolytes, Li 10 GeP 2 S 12 and Na 3 Zr 2 Si 2 PO 12 , EwaldSolidSolution successfully calculates the Ewald Coulombic energies of 211,266,225 (235,702,467) site arrangements for Li 10 GeP 2 S 12 (Na 3 Zr 2 Si 2 PO 12 ) with 216 (160) ion sites per unit cell in 1223.2 (1187.9) seconds: 0.0057898 (0.0050397) milliseconds per site arrangement. The computational cost is enormously saved in comparison with an existing application, which estimates the energy of a site arrangement on the second timescale. The positive correlations between the Ewald Coulombic energies and those estimated by density functional theory calculations show that (meta)stable samples are easily revealed by our computationally inexpensive algorithm. We also reveal that the different-valence nearest-neighbor pairs are distinctively formed in the low-energy site arrangements. EwaldSolidSolution will boost the materials design of ionic solid solutions by attracting broad interest.

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Section: Introductionmentioning

confidence: 99%

EwaldSolidSolution: A High-Throughput Application to Quickly Sample Stable Site Arrangements for Ionic Solid Solutions

2023

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Morphological and structural characterization of MgAl2O4 spinel

et al. 2023

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Magnesium aluminate has the spinel structure along with good mechanical, chemical, and thermal properties. Magnesium aluminate has a wide range of applications including refractory ceramics, optically transparent ceramic windows, and armors. Its low dielectric permeability and low loss tangent enable its applications for integrated electronic devices, as well. In this paper, MgO and Al2O3 powders were mixed in a one-to-one molar ratio and calcined at temperatures ranging from 1500 to 1800oC to produce phase pure spinel. Thereafter, pellets were crushed and treated in a planetary ball mill for 60 min to obtain a fine powder. All powders were examined for phase composition, crystal structure, and morphology. The obtained results showed that by increasing the temperature, samples with higher density were synthesized. Milling for 1 h led to formation of larger particles, but finer powders after milling. XRPD and Raman spectroscopy showed disorder in the crystal structure after milling.

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Influence of the inversion factor on Madelung constants in spinel systems

Cited by 2 publications

References 26 publications

EwaldSolidSolution: A High-Throughput Application to Quickly Sample Stable Site Arrangements for Ionic Solid Solutions

EwaldSolidSolution: A High-Throughput Application to Quickly Sample Stable Site Arrangements for Ionic Solid Solutions

Morphological and structural characterization of MgAl2O4 spinel

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