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- Asker, Christian, 1979-, et al.
(author)
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Electronic and atomic structure of Mo from high-temperature molecular dynamics simulations
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Other publication (pop. science, debate, etc.)abstract
- By means of ab initio molecular dynamics (AIMD) simulations we carry out a detailed stdly of the electronic and atomic structure of Mo upon the thermal stabilization of its dynamically unstable face-centered cubic (fcc) phase, Wc calculate how the atomic positions, radial distribution function, and the ei
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| 2. |
- Belonoshko, A. B., et al.
(author)
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Ab Initio Study of Water Interaction with a Cu Surface
- 2010
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In: Langmuir. - : American Chemical Society (ACS). - 0743-7463 .- 1520-5827. ; 26:21, s. 16267-16270
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Journal article (peer-reviewed)abstract
- We have performed a first principles investigation of water interaction with a Cu surface. The calculated surface energy of a Cu(100) slab is in reasonable agreement with experimental data. The energy of water dissociation is in agreement with experiment. The results of the ab initio calculations are compared to experimental data on hydrogen partial pressure. It is concluded that Cu(OH)(ads) is formed due to a reaction between Cu and anoxic water. The energy of the Cu(100) slab with OH and H adsorbed is lower than the energy of the same slab with an adsorbed water molecule.
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| 6. |
- Mattesini, M., et al.
(author)
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Candy Wrapper for the Earth's Inner Core
- 2013
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In: Scientific Reports. - : Nature Publishing Group. - 2045-2322. ; 3, s. 2096-
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Journal article (peer-reviewed)abstract
- Recent global expansion of seismic data motivated a number of seismological studies of the Earth's inner core that proposed the existence of increasingly complex structure and anisotropy. In the meantime, new hypotheses of dynamic mechanisms have been put forward to interpret seismological results. Here, the nature of hemispherical dichotomy and anisotropy is re-investigated by bridging the observations of PKP(bc-df) differential travel-times with the iron bcc/hcp elastic properties computed from first-principles methods. The Candy Wrapper velocity model introduced here accounts for a dynamic picture of the inner core (i.e., the eastward drift of material), where different iron crystal shapes can be stabilized at the two hemispheres. We show that seismological data are best explained by a rather complicated, mosaic-like, structure of the inner core, where well-separated patches of different iron crystals compose the anisotropic western hemispherical region, and a conglomerate of almost indistinguishable iron phases builds-up the weakly anisotropic eastern side.
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