Advancement of Materials Science and Engineering by Computer Simulation


Computer simulation is an integral part of advanced materials science and engineering. Atomistic simulation methods are based on fundamental physical and chemical laws and are capable of predicting new phenomena. These capabilities are based on close interaction of the theory and simulation with experiment.

This presentation reviews the physical effects that were predicted and that later were developed into new engineering and industrial directions or have shown their importance for various applications. These include bubble formation in liquid metals and erosion of the first wall of the fusion reactor obtained by a parallel LAMMPS molecular dynamics code. Properties of liquid metals containing bubbles were studied at various temperatures, densities, and negative pressures. Two models of bubble simulation were developed that cover a wide area in the phase diagram with a negative pressure. The bubble cavitation rates were calculated and compared to experiment.

A new field evaporation effect in high-gradient rf-linear accelerators will be presented. This effect was predicted in the MD simulations and can be important for the development of future TeV linacs. Researchers also studied surface modifications by ion beams simulated by a hybrid/mesoscale MD method developed by our group. Interactions of energetic ions, such as highly charged ions, swift heavy ions, and gas cluster ions with solid surfaces were studied by using the hybrid method. Finally, a new nanopumping effect will be presented that was predicted in the MD simulations of a liquid flow in carbon nanotubes. This effect has shown potential for applications in various industrial fields including hydrogen storage and water desalination.