A microscopic model for surface-induced diamond-to-graphite transitions

Article Abstract:

Molecular dynamic simulation of surface-induced diamond-to-graphite transition generates a microscopic model for the initial stages of graphitization. The transition results in the formation of a diamond/graphite interface. Graphitization involves the breaking of adjacent bonds aligned along the z direction. Direct transformation forms graphite microcrystals at the diamond interface in the presence of large activation energy. Diamond deposited on graphite through chemical vapor deposition exhibits an epitaxial relationship between graphite and diamond.

Diamonds, Graphite, Transition temperature, Transition temperatures (Thermodynamics)

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Interface structure between silicon and its oxide by first-principles molecular dynamics

Article Abstract:

Increasingly thin insulating oxide layers are required in silicon-based electronic devices, emphasizing the importance of atomic scale characterization of the Si-Si0(sub2) interface structure. The Deal-Grove model uses a two-step process where oxygen diffuses through the amorphous oxide. A model interface structure has been generated using first-principles molecular dynamics, by simulated silicon layer oxidation. The resulting structure has an unexpected excess of silicon atoms at the interface, but exhibits now bonding defects.

Oxidation-reduction reactions, Thin films, Silicon

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How hard spheres stack up

Article Abstract:

A study by L.V. Woodcock reveals that stacked atomic spheres' face-centered cubic structure has a free energy lower by 0.005RT than a hexagonal close-packed structure. The stability of the two crystalline phases remained unknown for a long time because the entropy difference is smaller than the value of past calculations. This free-energy difference is found in a small area of the phase diagram surrounding the melting transition.

Crystallization, Atomic structure

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