Biomedical subjects

Lars Stixrude

Publications and source records attributed to Lars Stixrude.

3 recordsLinked to original sources

PubMed2005

Structure and freezing of MgSiO3 liquid in Earth's lower mantle.

First-principles molecular-dynamics simulations show that over the pressure regime of Earth's mantle the mean silicon-oxygen coordination number of magnesium metasilicate liquid changes nearly linearly from 4 to 6. The density contrast between liquid and crystal decreases by a factor of nearly 5 over the mantle pressure regime and is 4% at the core-mantle boundary. The ab initio melting curve, obtained by integration of the Clausius-Clapeyron equation, yields a melting temperature at the core-mantle boundary of 5400 +/- 600 kelvins.

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PubMed2003

Magnetism in dense hexagonal iron.

The magnetic state of hexagonal close-packed iron has been the subject of debate for more than three decades. Although Mössbauer measurements find no evidence of the hyperfine splitting that can signal the presence of magnetic moments, density functional theory predicts an antiferromagnetic (afm) ground state. This discrepancy between theory and experiment is now particularly important because of recent experimental findings of anomalous splitting in the Raman spectra and the presence of superconductivity in hexagonal close-packed iron, which may be caused by magnetic correlations. Here, we report results from first principles calculations on the previously predicted theoretical collinear afm ground state that strongly support the presence of afm correlations in hexagonal close-packed iron. We show that anomalous splitting of the Raman mode can be explained by spin-phonon interactions. Moreover, we find that the calculated hyperfine field is very weak and would lead to hyperfine splitting below the resolution of Mössbauer experiments.

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PubMed2002

First-principles study of illite-smectite and implications for clay mineral systems.

Illite-smectite interstratified clay minerals are ubiquitous in sedimentary basins and they have been linked to the maturation, migration and trapping of hydrocarbons, rock cementation, evolution of porewater chemistry during diagenesis and the development of pore pressure. But, despite the importance of these clays, their structures are controversial. Two competing models exist, each with profoundly different consequences for the understanding of diagenetic processes: model A views such interstratified clays as a stacking of layers identical to endmember illite and smectite layers, implying discrete and independently formed units (fundamental particles), whereas model B views the clays as composed of crystallites with a unique structure that maintains coherency over much greater distances, in line with local charge balance about interlayers. Here we use first-principles density-functional theory to explore the energetics and structures of these two models for an illite-smectite interstratified clay mineral with a ratio of 1:1 and a Reichweite parameter of 1. We find that the total energy of model B is 2.3 kJ atom(-1) mol(-1) lower than that of model A, and that this energy difference can be traced to structural distortions in model A due to local charge imbalance. The greater stability of model B requires re-evaluation of the evolution of the smectite-to-illite sequence of clay minerals, including the nature of coexisting species, stability relations, growth mechanisms and the model of fundamental particles.

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