Lilian P. Dávila

Atomistic modeling of shock-induced void collapse in copper

Nonequilibrium molecular-dynamics (MD) simulations show that shock-induced void collapse in copper occurs by emission of shear loops. These loops carry away the vacancies which comprise the void. The growth of the loops continues even after they collide and form sessile junctions, creating a hardened region around the collapsing void. The scenario seen in our simulations differs from current models that assume that prismatic loop emission is responsible for void collapse. We propose a dislocation-based model that gives excellent agreement with the stress threshold found in the MD simulations for void collapse as a function of void radius.

High-silica zeolites: a relationship between energetics and internal surface areas

High-silica zeolites are 5.6–15.5 kJ/mol less stable in enthalpy than a-quartz––the stable polymorph of silica under ambient conditions. Previous studies have correlated these energetic metastabilities to molar volumes and framework densities. In this study, we consider the question of whether these energetics might arise from a surface free energy term that originates from the large internal surfaces of these materials. Cerius 2 molecular simulation software is used to calculate the internal surface areas. A linear relationship between formation enthalpy and internal surface area is found for a-quartz, a-cristobalite, and 17 zeolitic frameworks: AFI, AST, BEA, CFI, CHA, EMT, FAU, FER, IFR, ISV, ITE, MEI, MEL, MFI, MTW, MWW, and STT. The slope of the regression line has direct physical meaning: an average internal surface enthalpy of 0:093 � 0:009 J/m 2 . This value is similar to a value of 0:100 � 0:035 J/m 2 for the average external surface free energy of amorphous silica obtained from various amorphous, but not microporous or mesoporous, phases reported in the literature. We conclude that it is physically reasonable to consider the metastability of anhydrous silica zeolites as resulting from their large internal surface area, that the average value of the surface enthalpy (or surface free energy) is similar for both internal and external surfaces, and that this quantity is not strongly dependent on the specific nature of the tetrahedral framework. 2002 Elsevier Science Inc. All rights reserved.

Laser damage probability studies of fused silica modified by MeV ion implantation

Energetic ions in the MeV regime have pronounced effects on the stress-state and geometry of fused silica. In particular, Polman and co-workers have shown that 4 MeV xenon ions cause substantial changes in thin films and microspheres of fused silica. For example, 2 μm wide trenches in thin films can be partially closed and microspheres substantially distorted. In our study, we investigate implantation into bulk silica and the subsequent response to high intensity ultra violet light. Specifically, we compare the damage threshold of fused silica to intense ultra violet light at 355 nm before and after room temperature ion bombardment and find little change despite clear alteration of the stress-state in the glass. We have also performed molecular dynamics simulations in order to understand the underlying effects that lead to obscuration of optics under laser and ion irradiation.

Structural modifications in fused silica due to laser damage induced shock compression

High power laser pulses can produce damage in high quality fused silica optics that can lead to its eventual obscuration and failure. Current models suggest the initiation of a plasma detonation due to absorbing initiators and defects, leading to the formation of shock waves. Recent experiments have found a densified layer at the bottom of damage sites, as evidence of the laser-damage model. We have studied the propagation of shock waves through fused silica using molecular dynamics. These simulations show drastic modifications in the structure and topology of the network, in agreement with experimental observations.

An integrated approach for probing the structure and mechanical properties of diatoms: Toward engineered nanotemplates

The wide variety of diatom frustule shapes and intricate architectures provide viable prototypes to guide the design and fabrication of nanodevices and nanostructured materials for applications ranging from sensors to nanotemplates. In this study, a combined experimental-simulation method was developed to probe the porous structure and mechanical behavior of two distinct marine diatom species, Coscinodiscus sp. (centric) and Synedra sp. (pennate), through ambient nanoindentation and finite element method analysis. These diatom frustule dimensions differed largely depending on diatom species with pore diameters d ranging from 0.3 to 3.0 μm. Youngs modulus E and hardness H measurements of the diatom frustules were obtained via nanoindentation experiments. These values varied depending on diatom species (E between 1.1-10.6 GPa, H between 0.10-1.03 GPa for the Coscinodiscus sp.; and E between 13.7-18.6 GPa, H between 0.85-1.41 GPa for the Synedra sp.). Additionally, the mechanical response of diatom structures to uniform compression was examined. Predictive simulations were performed on the aforementioned diatom frustules, as well as another diatom structure (pennate Fragilariopsis kerguelensis), to correlate the mechanical response with specific morphology variables (e.g., pore or slit sizes). Results from calculated von Mises stress and displacement distributions unveil unique information on the effect that uniform loads have on these frustules, which can aid the design of tailored nanotemplates. A correlation between mechanical properties and porosity was established for selected frustules, and reported for the first time in this study.

Strain-induced structural modifications and size-effects in silica nanowires

This study investigates the structural transformations and properties of silica glass nanowires under tensile loading via molecular dynamics simulations using the BKS (Beest-Kramer-Santen) interatomic potential. Surface states of the elongated nanowires were quantified using radial density distributions, while structural transformations were evaluated via ring size distribution analysis. The radial density distributions indicate that the surface states of these silica nanowires are significantly different than those of their interior. Ring size analysis shows that the ring size distributions remain mainly unchanged within the elastic region during tensile deformation, however they vary drastically beyond the onset of plastic behavior and reach plateaus when the nanowires break. The silica nanowires undergo structural changes which correlate with strain energy and ring size distribution variations. It is also found that the ring size distribution (and strain energy) variations are dependent on the diameter...

Anomalous surface states modify the size-dependent mechanical properties and fracture of silica nanowires

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 Youngs 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 Youngs 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 Youngs modulus of the silica nanowires, but it has a critical role in determining their fracture mode.

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 science, biology, chemistry and physics among many others. A new computational system for the accurate and fast simulation and 3D/VR visualization of nanostructures is presented here, using the open-source molecular dynamics (MD) computer program LAMMPS. This alternative computational method uses modern graphics processors, NVIDIA CUDA technology and specialized scientific codes to overcome processing speed barriers common to traditional computing methods. In conjunction with a virtual reality system used to model materials, this enhancement allows the addition of accelerated MD simulation capability. The motivation is to provide a novel research environment which simultaneously allows visualization, simulation, modeling and analysis. The research goal is to investigate the structure and properties of inorganic nanostructures (e.g., silica glass nanosprings) under different conditions using this innovative computational system. The work presented outlines a description of the 3D/VR Visualization System and basic components, an overview of important considerations such as the physical environment, details on the setup and use of the novel system, a general procedure for the accelerated MD enhancement, technical information, and relevant remarks. The impact of this work is the creation of a unique computational system combining nanoscale materials simulation, visualization and interactivity in a virtual environment, which is both a research and teaching instrument at UC Merced.