Zobrazeno 1 - 10
of 131
pro vyhledávání: '"G. Boureau"'
Publikováno v:
Scripta Materialia. 59:1255-1258
Solutions of oxygen in titanium are investigated through density functional calculations. This method provides an accuracy comparable to the experimental determination of the enthalpy of dissolution of O in α-Ti but not for β-Ti solutions. The inse
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0a9f41b57d5a8d155c884f3365043504
https://doi.org/10.1016/j.scriptamat.2008.08.040
https://doi.org/10.1016/j.scriptamat.2008.08.040
Autor:
N. Capron, G. Boureau
Publikováno v:
International Journal of Quantum Chemistry. 99:677-684
Density functional theory allows us now to calculate structural and energetic quantities related to nonstoichiometric oxides. Using as examples solutions of oxygen in silicon, substoichiometric titanium dioxide TiO2−x, and vacancies in silica, we s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c9b4c7302b23eb79f6eb79f3da17ce30
https://doi.org/10.1002/qua.10846
https://doi.org/10.1002/qua.10846
Publikováno v:
The Journal of Chemical Physics. 117:1843-1850
In this paper, using the density functional theory, we present a consistent study of the thermodynamics of the Si–SiO2 system. This includes the formation of oxygen interstitials in silicon and of oxygen vacancies in silicon dioxide (cristobalite).
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::86552a5f294b5d61645d17c598924f44
https://doi.org/10.1063/1.1485730
https://doi.org/10.1063/1.1485730
Publikováno v:
Journal of Physical Chemistry C
Journal of Physical Chemistry C, American Chemical Society, 2014, 118 (31), pp.17505-17510. ⟨10.1021/jp500195r⟩
Journal of Physical Chemistry C, 2014, 118 (31), pp.17505-17510. ⟨10.1021/jp500195r⟩
Journal of Physical Chemistry C, American Chemical Society, 2014, 118 (31), pp.17505-17510. ⟨10.1021/jp500195r⟩
Journal of Physical Chemistry C, 2014, 118 (31), pp.17505-17510. ⟨10.1021/jp500195r⟩
International audience; This paper studies the chemical attachment of pyridine on two semiconductor surfaces, Si(100) and Ge(100), at low coverages. We use thermodynamic arguments to show that the aromaticity of pyridine is preserved in both cases at
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::613c5e0834752dea72776b8fdb5ac3aa
https://hal.univ-lorraine.fr/hal-01501250
https://hal.univ-lorraine.fr/hal-01501250
Publikováno v:
Solid State Ionics. 143:259-262
It is shown that the essential issue in the controversy related to the nature of the driving force in the case of yttrium-doped zirconia placed between short-circuited reversible electrodes exposed to different chemical potentials is the omission of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a8c4d1e44b2546b9076aba35fe4b1037
https://doi.org/10.1016/s0167-2738(01)00859-1
https://doi.org/10.1016/s0167-2738(01)00859-1
Publikováno v:
Journal of Applied Physics. 89:165-168
A thermodynamic approach based on the existence of a local equilibrium is used to evaluate the temperature dependence of the number of defects responsible for hole trapping (oxygen vacancies transformed into E′ centers) near the Si–SiO2 interface
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ce4c59e221acd6fa2f4b3dd178413095
https://doi.org/10.1063/1.1329142
https://doi.org/10.1063/1.1329142
Publikováno v:
The Journal of Chemical Physics. 112:9543-9548
Neutral oxygen and silicon vacancies’ energies in silica polytypes (α-quartz, β-cristobalite, and stishovite) have been studied using the local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange correlat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::76e2a98dec18e965a38b4b2b8115169c
https://doi.org/10.1063/1.481570
https://doi.org/10.1063/1.481570
Publikováno v:
Solid State Ionics. 126:379-382
The behavior of ionic conducting oxides is discussed. It is shown that if such an oxide is placed between short-circuited reversible electrodes exposed to different chemical potentials, the oxygen ions are moving essentially under the influence of a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b580375dcb1ed5e2f6ec2281cd96eec5
https://doi.org/10.1016/s0167-2738(99)00246-5
https://doi.org/10.1016/s0167-2738(99)00246-5
Publikováno v:
Radiation Effects and Defects in Solids. 151:267-271
Using a Monte-Carlo simulation on a rigid lattice, it has been shown that the essential features of the electrical conductivity in yttria stabilized zirconia can be understood by assuming—long range electrostatic interactions between defects;—a s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::70684fbeb9252c3233a0ec8b01e5b0a9
https://doi.org/10.1080/10420159908245966
https://doi.org/10.1080/10420159908245966
Publikováno v:
Radiation Effects and Defects in Solids. 151:229-233
Using recent ab initio studies, we define the criteria which should have to be met by effective potentials to be of some help in the study of self-diffusion of oxygen (energy, partial molar volume and relaxation). Unfortunately, generally the effecti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::355bc3265c48e43bc77ae2cd5c93026b
https://doi.org/10.1080/10420159908245960
https://doi.org/10.1080/10420159908245960