Unveiling oxygen vacancy impact on lizardite thermo and mechanical properties

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Pecinatto, H., Rêgo, Celso R. C., Wenzel, W., Frota, C. A., Perrone, B. M. S., Piotrowski, Maurício J., Guedes-Sobrinho, Diego, Dias, Alexandre C., Mota, Cicero, Gusmão, M. S. S., Frota, H. O.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10567844/
https://www.ncbi.nlm.nih.gov/pubmed/37821570
http://dx.doi.org/10.1038/s41598-023-44424-9

Ejemplares similares

Ejemplares similares