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1.
Proc Natl Acad Sci U S A ; 108(23): 9342-5, 2011 Jun 07.
Artigo em Inglês | MEDLINE | ID: mdl-21597000

RESUMO

Many physical and chemical properties of the light rare-earths and actinides are governed by the active role of f electrons, and despite intensive efforts the details of the mechanisms of phase stability and transformation are not fully understood. A prominent example which has attracted a lot of interest, both experimentally and theoretically over the years is the isostructural γ - α transition in cerium. We have determined by inelastic X-ray scattering, the complete phonon dispersion scheme of elemental cerium across the γ → α transition, and compared it with theoretical results using ab initio lattice dynamics. Several phonon branches show strong changes in the dispersion shape, indicating large modifications in the interactions between phonons and conduction electrons. This is reflected as well by the lattice Grüneisen parameters, particularly around the X point. We derive a vibrational entropy change ΔS(γ-α)(vib) ≈ (0.33+/-0.03)k(B), illustrating the importance of the lattice contribution to the transition. Additionally, we compare first principles calculations with the experiments to shed light on the mechanism underlying the isostructural volume collapse in cerium under pressure.


Assuntos
Cério/química , Fenômenos Químicos , Modelos Químicos , Algoritmos , Cinética , Espalhamento a Baixo Ângulo , Difração de Raios X/métodos
2.
Phys Rev Lett ; 93(21): 215505, 2004 Nov 19.
Artigo em Inglês | MEDLINE | ID: mdl-15601029

RESUMO

The five independent elastic moduli of single-crystalline hcp cobalt were determined by inelastic x-ray scattering to 39 GPa and compared to ultrasonic measurements and first principles calculations. In general the agreement is good, in particular, for the evolution of the longitudinal sound velocity in the a-c plane. This confirms the calculations, suggesting that a similar evolution is valid for hcp iron, the main constituent of the Earth's inner core, up to the highest investigated pressure. Our results represent an important benchmark to further refine ab initio calculations.

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