High pressure in solid state chemistry: Combined experimental and modeling approaches for assessing and predicting properties
Idioma
en
Article de revue
Este ítem está publicado en
Solid State Sciences. 2018-06, vol. 80, p. 178-195
Elsevier
Resumen en inglés
The thermodynamic pressure parameter has been thoroughly used with mastership by Gérard Demazeau throughout his rich career in solid state chemistry and materials sciences and more recently in biosciences. After a review ...Leer más >
The thermodynamic pressure parameter has been thoroughly used with mastership by Gérard Demazeau throughout his rich career in solid state chemistry and materials sciences and more recently in biosciences. After a review of such works, focus is made in this topical article on his contribution together with his team in the field of hard materials based on light elements B, C, N with a proposition of a new ultra-hard carbon nitride C2N on one hand and on the structural transformations under high pressures of perovskite into postperovskite with a change of dimensionality from 3D to 2D and related oxides, regarding the arrangement of octahedra, on the other hand. Investigation and concepts first arising from experimental observables are shown to be aided and accelerated via first principles calculations of energy and energy-related quantities.< Leer menos
Palabras clave en inglés
Pressure
Solid state chemistry
DFT
Equation of state
Chemical bonding
Orígen
Importado de HalCentros de investigación