Zobrazeno 1 - 10 of 73 pro vyhledávání: '"Miguel A. Salvadó"'
1
Akademický článek
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
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2
Akademický článek
Computational Modeling of Tensile Stress Effects on the Structure and Stability of Prototypical Covalent and Layered Materials
Autor: Hocine Chorfi, Álvaro Lobato, Fahima Boudjada, Miguel A. Salvadó, Ruth Franco, Valentín G. Baonza, J. Manuel Recio
Publikováno v: Nanomaterials, Vol 9, Iss 10, p 1483 (2019)
Understanding the stability limit of crystalline materials under variable tensile stress conditions is of capital interest for technological applications. In this study, we present results from first-principles density functional theory calculations
Externí odkaz: https://doaj.org/article/cbdd8da4fd2b467984880ef6ff178abf
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3
Pressure and temperature stability boundaries of cubic SiC polymorphs: a first-principles investigation
Autor: Pilar Pertierra, Miguel A. Salvadó, Ruth Franco, J. Manuel Recio
Publikováno v: Scopus
A better understanding of the effects of temperature and pressure on the wide gap SiC semiconductor is necessary for both (i) an improvement of the performance of this compound in a variety of technological applications and (ii) a clarification of co
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a1b4b3efdb1dd70baa86c7b14864c6f7
https://doi.org/10.1039/d2cp01266a
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4
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
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6
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
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7
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
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8
Comment on 'Uncommon structural and bonding properties in Ag
Autor: A, Lobato, Miguel A, Salvadó, J Manuel, Recio
Publikováno v: Chemical Science
A thorough systematic study of the Electron Localization Function (ELF) in fcc silver metal, the deficient vacant-type Ag
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::2dbfb8842092304fbbf8652d3b1dedd2
https://pubmed.ncbi.nlm.nih.gov/34976338
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9
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
instname
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/
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10
Controlling the off-center positions of anions through thermodynamics and kinetics in flexible perovskite-like materials
Autor: M. Recio-Poo, Alberto Otero-de-la-Roza, Miguel A. Salvadó, Álvaro Lobato, J. M. Recio
Publikováno v: RUO. Repositorio Institucional de la Universidad de Oviedo
instname
Due to the network flexibility of their BX3 sub-lattice, a manifold of polymorphs with potential multiferroic applications can be found in perovskite-like ABX3 materials under different pressure and temperature conditions. The potential energy surfac
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::533bb81e763a61b17c307313163a0f3c
http://hdl.handle.net/10651/57816
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