Tuning the electronic and magnetic properties of lizardite clay by chemical substitution

Gusmão, Marta Silva dos Santos; Ghosh, Angsula; Siloi, Ilaria; Fornari, Marco; Nardelli, Marco Buongiorno

doi:10.1039/d2me00081d

Cited by 1 publication

(4 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For the pristine lizardite, we have obtained a trigonal lattice with parameters: and ; and , and a layer distance of , results that are in excellent agreement with previous works 5 . The formation of different types of vacancies in lizardite can lead to further structural parameter responses.…”

Section: Resultssupporting

confidence: 88%

“…For the pristine lizardite, we have obtained a trigonal lattice with parameters: a = b = 5.276 Å and c = 7.117 Å ; α = β = 90 • and γ = 120 • , and a layer distance of 1.783 Å , results that are in excellent agreement with previous works 5 is the number of O atoms removed from a tetrahedron vertex (the top of the octahedra sheet), and zero otherwise. The E o v values, along with the percentage differences in the volume ( Vol ) and interlayer distance ( id ) concerning the pristine system, are shown in Table 2.…”

Section: Geometric Optimizationsupporting

confidence: 86%

“…They all have a similar chemical composition: Mg (Si O )(OH) , composed of Si ion tetrahedrally coordinated with four O atoms and an Al or Mg ion octahedrally coordinated with six O or OH 1 , but different structures, depending on the arrangement of the silica-based tetrahedra to the aluminum- or magnesium-based octahedra 2 . Among these, lizardite (space group P31m and trigonal crystal structure 3 , 4 ) is particularly noteworthy due to its abundance, stability under ambient conditions, and quasi-two-dimensional system, which favors its nanotechnology applications 5 . However, further studies are necessary to fully understand its mechanical properties, thermal transport, and thermodynamics in general from a compositional/constitutional understanding point of view.…”

Section: Introductionmentioning

confidence: 99%

“…Furthermore, the structure accommodates interstitial H O molecules 20 – 22 , and critically, vacancies. Recently, Gusmão et al 5 employed DFT calculations to scrutinize the impact of Mg cation substitution by Ca, Mn, Fe, Ni, and Zn on lizardite’s elastic properties. Their findings revealed noticeable shifts in the mechanical resistance and anisotropy of the resulting compounds compared to pure lizardite.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Unveiling oxygen vacancy impact on lizardite thermo and mechanical properties

Pecinatto,

Rêgo,

Wenzel

et al. 2023

Sci Rep

View full text Add to dashboard Cite

Here, we performed a systematic DFT study assisted by the workflow framework SimStack for the mechanical and thermodynamic properties of the clay mineral lizardite in pristine and six different types of O vacancies configurations. In most cases, the defect caused a structural phase transition in the lizardite from the trigonal (pristine) to the triclinic phase. The results show that oxygen vacancies in lizardite significantly reduce the lattice thermal conductivity, accompanied by an elastic moduli reduction and an anisotropy index increase. Through the P–V relation, an increase in compressibility was evidenced for vacancy configurations. Except for the vacancy with the same crystalline structure as pristine lizardite, the sound velocities of the other vacancy configurations produce a decrease in these velocities, and it is essential to highlight high values for the Grüneisen parameter. We emphasize the great relevance of the punctual-defects introduction, such as O vacancies, in lizardite, since this microstructural design is responsible for the decrease of the lattice thermal conductivity in comparison with the pristine system by decreasing the heat transfer ability, turning lizardite into a promising candidate for thermoelectric materials

show abstract