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We study computationally the formation of thermodynamics and morphology of silicon self-interstitial clusters using a suite of methods driven by a recent parameterization of the Tersoff empirical potential. Formation free energies and cluster capture zones are computed across a wide range of cluster sizes (2 < Ni < 150) and temperatures (0.65 < T/Tm < 1). Self-interstitial clusters above a critical size (Ni ∼ 25) are found to exhibit complex morphological behavior in which clusters can assume either a variety of disordered, three-dimensional configurations, or one of two macroscopically distinct planar configurations. The latter correspond to the well-known Frank and perfect dislocation loops observed experimentally in ion-implanted silicon. The relative importance of the different cluster morphologies is a function of cluster size and temperature and is dictated by a balance between energetic and entropic forces. The competition between these thermodynamic forces produces a sharp transition between the three-dimensional and planar configurations, and represents a type of order-disorder transition. By contrast, the smaller state space available to smaller clusters restricts the diversity of possible structures and inhibits this morphological transition.

Direct molecular dynamics simulation of atomic deposition under realistic conditions is notoriously challenging because of the wide range of time scales that must be captured. Numerous simulation approaches have been proposed to address the problem, often requiring a compromise between model fidelity, algorithmic complexity, and computational efficiency. Coarse projective integration, an example application of the "equation-free" framework, offers an attractive balance between these constraints. Here, periodically applied, short atomistic simulations are employed to compute time derivatives of slowly evolving coarse variables that are then used to numerically integrate differential equations over relatively large time intervals. A key obstacle to the application of this technique in realistic settings is the "lifting" operation in which a valid atomistic configuration is recreated from knowledge of the coarse variables. Using Ge deposition on amorphous SiO2 substrates as an example application, we present a scheme for lifting realistic atomistic configurations comprised of collections of Ge islands on amorphous SiO2 using only a few measures of the island size distribution. The approach is shown to provide accurate initial configurations to restart molecular dynamics simulations at arbitrary points in time, enabling the application of coarse projective integration for this morphologically complex system.

Information on lead redistribution and speciation changes in anthrosphere can help to analyze the whole lead cycle on the earth. Lead life cycle was traced based on the concepts of anthropogenic transfer and transformation. Lead transfer and the distribution of chemical species throughout the anthropogenic flow were identified in 2010 in China. The results show that 1.85 Mt lead ore was consumed (besides 1.287 Mt imported concentrated ore and 1.39 Mt lead scraps. After undergoing transformations, 3.53 Mt lead entered end services in chemical species of Pb, PbO 2 and PbSO 4 , altogether accounting for over 80% of the total lead products. Finally, 2.10 Mt ore was emitted into the environment in such species as PbSO 4 (26%), PbO (19%) and Pb (15%). Lead transfer begins in primary raw material sectors, and then transfers to manufacturing sectors. Lead provides services mainly in such industrial sectors as transportation, electrical power and buildings or construction.