Tight-Binding Objective Molecular Dynamics

Optimized structural parameters characterizing a two-atom objective domain: two vectors T1 and T2, two rotation angles theta_1 and theta_2, and chartesian coordinates for the two atoms. The nonorthogonal TB model of Porezag is used. This database is compiled by Shaogang Hao based on Valentin Popov's data.

Nanoparticle-Surface Interactions (NSF Funding)

Using recent techniques developed in the High Temperature Plasma Lab, the hypersonic plasma particle deposition group is able to deposit nanoparticles onto selected substrates in the form of high quality compact films. Such nanophase materials have outstanding mechanical properties. Understanding the basic deposition process, i.e., the impact of a single nanoparticle onto a surface, will give valuable information for further optimization of this technology. To elucidate the microscopic details of nanoparticle-surface collisions at low energies (up to ~1 eV/atom), we are performing molecular dynamics simulations employing incident silicon nanoparticles of different sizes and morphologies, which are focused with various velocities onto substrates of various temperatures.

A 5 nm in diameter silicon particle with 300 K temperature impacting with 560 m/s onto a silicon surface at 300K.

A 5 nm in diameter silicon particle with 1000 K temperature impacting with 1650 m/s onto a silicon surface at 800K.

A 5 nm in diameter silicon particle under severe compression.

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