Defects, diffusion and dopants in the ceramic mineral “Lime- Feldspar”

Suthaharan, Sivanujan; Iyngaran, Poobalasuntharam; Kuganathan, Navaratnarajah; Chroneos, Alexander

doi:10.1080/21870764.2021.1903686

Cited by 4 publications

(1 citation statement)

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“…Previous computational investigations have shown the significance of atomistic scale computation to reveal the defect energetic features of the minerals for energy applications [14][15][16][17]. Spodumene has been experimentally studied in previous cases for its phase transformation mechanisms [18] and to clarify the density of defects in natural α-spodumene [19].…”

Section: Introductionmentioning

confidence: 99%

Simulation-Based Defect Engineering in “α-Spodumene”

2021

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Naturally occurring lithium-rich α-spodumene (α-LiAlSi2O6) is a technologically important mineral that has attracted considerable attention in ceramics, polymer industries, and rechargeable lithium ion batteries (LIBs). The defect chemistry and dopant properties of this material are studied using a well-established atomistic simulation technique based on classical pair-potentials. The most favorable intrinsic defect process is the Al-Si anti-site defect cluster (1.08 eV/defect). The second most favorable defect process is the Li-Al anti-site defect cluster (1.17 eV/defect). The Li-Frenkel is higher in energy by 0.33 eV than the Al-Si anti-site defect cluster. This process would ensure the formation of Li vacancies required for the Li diffusion via the vacancy-assisted mechanism. The Li-ion diffusion in this material is slow, with an activation energy of 2.62 eV. The most promising isovalent dopants on the Li, Al, and Si sites are found to be Na, Ga, and Ge, respectively. The formation of both Li interstitials and oxygen vacancies can be facilitated by doping of Ga on the Si site. The incorporation of lithium is studied using density functional theory simulations and the electronic structures of resultant complexes are discussed.

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Section: Introductionmentioning

confidence: 99%

Simulation-Based Defect Engineering in “α-Spodumene”

2021

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Electrode materials for calcium batteries: Future directions and perspectives

Masese,

Kanyolo

2024

EcoEnergy

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Despite the prevailing dominance of lithium‐ion batteries in consumer electronics and electric vehicle markets, the growing apprehension over lithium availability has ignited a quest for alternative high‐energy‐density electrochemical energy storage systems. Rechargeable batteries featuring calcium (Ca) metal as negative electrodes (anodes) present compelling prospects, promising notable advantages in energy density, cost‐effectiveness, and safety. However, unlocking the full potential of rechargeable Ca metal batteries particularly hinges upon the strategic identification or design of high‐energy‐density positive electrode (cathode) materials. This imperative task demands expeditious synthetic routes tailored for their meticulous design. In this Perspective, we mainly highlight the development in the cathode materials for calcium batteries and accentuate the unparalleled promise of solid‐state metathesis routes in designing a diverse array of high‐performance electrode materials.

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