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  • 2000-2004  (2)
  • Key words Carbonate rock weathering  (1)
  • PACS. 71.23.Cq Amorphous semiconductors, metallic glasses, glasses – 71.15.Pd Molecular dynamics calculations (Car-Parrinello) and other numerical simulations – 73.61.Jc Amorphous semiconductors; glasses  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Springer
    The European physical journal 22 (2001), S. 443-453 
    ISSN: 1434-6036
    Keywords: PACS. 71.23.Cq Amorphous semiconductors, metallic glasses, glasses – 71.15.Pd Molecular dynamics calculations (Car-Parrinello) and other numerical simulations – 73.61.Jc Amorphous semiconductors; glasses
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract: We propose a method to simulate a-Si and a-Si:H using an ab initio approach based on the Harris functional and thermally-amorphisized periodically-continued cells with at least 64 atoms. Hydrogen incorporation was achieved via diffusive addition. In preparing samples that may simulate the distributions of atoms in the amorphous materials, simulated annealing calculations were carried out from given starting conditions using short and long time steps. The different time-steps led to samples having distinctly different topological disorder. The radial distribution functions (partial and total) of the resulting samples were calculated and compared with measured distributions; the agreement is very good. These comparisons allowed some tentative conclusions to be made as regards the kind of disorder prevailing in the real samples. In addition, we studied the effect of the topological disorder on the electronic densities of states of the samples; the passivating effect of hydrogen can be observed.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Environmental geology 39 (2000), S. 1053-1058 
    ISSN: 1432-0495
    Keywords: Key words Carbonate rock weathering ; Soil CO2 ; Atmospheric CO2 sink
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences
    Notes: Abstract To accurately predict future CO2 levels in the atmosphere, which is crucial in predicting global climate change, the sources and sinks of the atmospheric CO2 and their change over time must be determined. In this paper, some typical cases are examined using published and unpublished data. Firstly, the sensitivity of carbonate rock weathering (including the effects by both dissolution and reprecipitation of carbonate) to the change of soil CO2 and runoff will be discussed, and then the net amount of CO2 removed from the atmosphere in the carbonate rock areas of mainland China and the world will be determined by the hydrochem-discharge and carbonate-rock-tablet methods, to obtain an estimate of the contribution of carbonate rock weathering to the atmospheric CO2 sink. These contributions are about 0.018 billion metric tons of carbon/a and 0.11 billion metric tons of carbon/a for China and the world, respectively. Further, by the DBL (Diffusion Boundary Layer)-model calculation, the potential CO2 sink by carbonate rock dissolution is estimated to be 0.41 billion metric tons of carbon/a for the world. Therefore, the potential CO2 source by carbonate reprecipitation is 0.3 billion metric tons of carbon/a.
    Type of Medium: Electronic Resource
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