Atomic contributions to ZnO mechanical properties at negative and positive pressures

Autor: Houssem Lakehal, Hocine Chorfi, Bachir Zouchoune, Álvaro Lobato, Ruth Franco, Pilar Pertierra, Miguel Á. Salvadó, J. Manuel Recio

Publikováno v: Results in Physics, Vol 60, Iss , Pp 107659- (2024)

The energy-volume curve of a crystalline solid is critically examined in terms of the mechanical contributions of its constituent atoms. In addition to the usual analysis in the positive compression regime, our computational approach covers the tensi

Externí odkaz: https://doaj.org/article/936c12a61f03420d89737b5c984b0de3

A mechanism for aragonite to post-aragonite transition in MCO3 (M = Ca, Sr and Ba) carbonates: evidence of a hidden metastable polymorph

Autor: Jose manuel Recio, Miguel A. Salvadó, Pilar Pertierra

Publikováno v: Physical Chemistry Chemical Physics. 24:29205-29213

A two-step transition path for alkaline earth carbonates via a hexagonal structure is able to clarify previous controversial results and provide useful information on the Earth's C-cycle.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e9fd9e64f139bd4c3d57df611b08dedf
https://doi.org/10.1039/d2cp04209f

A mechanism for aragonite to post-aragonite transition in MCO

Autor: Miguel A, Salvadó, Pilar, Pertierra, J Manuel, Recio

Publikováno v: Physical chemistry chemical physics : PCCP. 24(47)

To advance in the understanding of the Earth's carbon cycle, it is necessary to determine thermodynamic boundaries and kinetic barriers associated with the pressure-induced polymorphic sequence of alkaline-earth carbonates. Following a symmetry-based

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::32258c4aab538f8b73d32e2c3a18a665
https://pubmed.ncbi.nlm.nih.gov/36445039

Temperature and pressure-induced strains in anhydrous iron trifluoride polymorphs

Autor: Álvaro Lobato, Miguel A. Salvadó, J. M. Recio, Alberto Otero-de-la-Roza, M. Recio-Poo, M. E. Arroyo-de Dompablo

Publikováno v: RUO. Repositorio Institucional de la Universidad de Oviedo
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Various structural configurations of iron trifluoride appear at the nanoscale and macroscopic size, either in the amorphous or crystalline state. The specific atomic organization in these structures crucially alters the performance of FeF3 as an effe

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::540d08405112da9b95983d727c3301a7
https://doi.org/10.1039/d0cp05888b

Highs and Lows of Bond Lengths: Is There Any Limit?

Autor: J. Manuel Recio, Miguel A. Salvadó, Álvaro Lobato, Mercedes Taravillo, Valentín G. Baonza

Publikováno v: RUO. Repositorio Institucional de la Universidad de Oviedo
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E-Prints Complutense. Archivo Institucional de la UCM
Angewandte Chemie (International Ed. in English)

We argue that two distinct points on the potential energy curve (PEC) of a pairwise interaction, the zero‐energy crossing point and the point where the stretching force constant vanishes, allow to anticipate the range of possible distances one can

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0bf32883de1dd7aabd0ddde22a0eed04
https://eprints.ucm.es/id/eprint/70314/