novel-3dvr-interactive-environment-for-md-simulations-visualization

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis

The increasing development of computing (hardware and software) in the last decades has impacted scientific research in many fields including materials ...

University of California Merced

Molecular dynamics simulations of fused silica at shock pressures reproduce the experimental equation of state of this material and explain its characteristic shape. We demonstrate that shock waves modify the medium-range order of this amorphous system, producing changes that are only clearly revealed by its ring size distribution. The ring size distribution remains practically unchanged during elastic compression but varies continuously after the transition to the plastic regime.

Transformations in the medium-range order of fused silica under high pressure.

Molecular dynamics simulations of amorphous silica nanowires under tension were analyzed for size and surface stress effects on mechanical properties and for structural modifications via bond angle distributions. Their fracture behavior was also investigated beyond the elastic limit. The Young's moduli of silica nanowires were predicted to be about 75-100 GPa, depending on the nanowire size. The ultimate strength was calculated to be ∼10 GPa, depending on the diameter, which is in excellent agreement with the experiments. The dependence of the Young's modulus on nanowire diameter is explained in terms of surface compressive stress effects. The fracture behavior of nanowires was also found to be influenced by surface compressive stresses. Bond angle distribution analysis of various nanowires reveals significant compressive surface states, as evidenced by the appearance of a secondary peak in the Si-O-Si bond angle distribution at ∼97°, which is absent in bulk silica. The strain rate was found to have a negligible effect on the Young's modulus of the silica nanowires, but it has a critical role in determining their fracture mode.

Article	Year
Transformations in the medium-range order of fused silica under high pressure. Physical review letters\| PubMed ID: 14683372	2003
Anomalous surface states modify the size-dependent mechanical properties and fracture of silica nanowires. Nanotechnology\| PubMed ID: 25298024	2014

Lilian P. Dávila

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