Theoretical and analytical Radial Distribution Function for non-polar mixtures

Zhao, Yong; Wu, Zhengming; Liu, Weiwei

doi:10.1016/j.physa.2011.03.027

Cited by 6 publications

(1 citation statement)

References 22 publications

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“…3, resemble indeed what can be observed in nonpolar liquids. 27,28) What can be inferred from the analysis of the PCFs is that Ga(ad) atoms, destabilized by the high temperature, start wandering on the GaN (0001) surface and due to their relatively high density, Ga adatoms can easily meet and start clustering, making structures that, as far as we could check within the size and time limits of the simulation, can extend up to trimers. Such an enhanced mobility is confirmed by the diffusion coefficient D 20,21) computed at the various temperatures explored.…”

Section: Methodsmentioning

confidence: 99%

A two-dimensional liquid-like phase on Ga-rich GaN (0001) surfaces evidenced by first principles molecular dynamics

Bui

Boero

Shiraishi

et al. 2020

Jpn. J. Appl. Phys.

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First principles molecular dynamics simulations have been used as a tool to investigate at an atomistic level the finite temperature behavior of a typical GaN growing surface. At 1300 K, Ga adatoms show a high degree of destabilization and a departure of the diffusivity from an ordinary Arrhenius trend. Two signatures, a drastic change in the radial distribution function and a sudden increase of the diffusion constant, allow to quantify such a diffusion process. Such a high diffusivity results in the arising of a pronounced peak at about 2.6 Å, typical of Ga-Ga bonds, indicating a tendency to cluster together of the Ga adatoms. Along with the remarkable diffusivity observed at 1300 K, this result indicates rather clearly that at the typical experimental temperature, the epitaxial growth occurs not on a rigid surface in which Ga adatoms are tightly bound to specific sites, but rather on a two-dimensional liquid state.

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