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Lee & Kubicki 1993
Lee, W.-J. and Kubicki, J.D. (1993). Molecular dynamics simulations of periclase crystallization. Geophysical Research Letters 20: doi: 10.1029/GL020i019p02103. issn: 0094-8276.

Molecular dynamics simulations of MgO based on interionic potentials derived from modified electron-gas calculations have been used to model crystallization of periclase from a supercooled liquid. The phase transition between supercooled liquid and crystal is signaled by a large decrease in the enthalpy of the system, a decrease in calculated pressure, and a [4>Mg→[6>Mg coordination change. Nucleation is nearly instantaneous above a critical density corresponding to the transformation to octahedral coordination in the supercooled liquid. Crystal growth enhances diffusion during the simulation as ions in the liquid move in a direction consistent with the crystal orientation at the liquid-solid interface. Ions do not detach from the crystal surface once they are bonded to the growing crystal, suggesting that growth is in the diffusion-limited regime. ¿ American Geophysical Union 1993

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Geophysical Research Letters
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American Geophysical Union
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