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Phillips, Carolyn L.

Publications and source records attributed to Phillips, Carolyn L..

5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Moving beyond the constraints of chemistry via crystal structure discovery with isotropic multiwell pair potentials

The rigid constraints of chemistry-dictated by quantum mechanics and the discrete nature of the atom-limit the set of observable atomic crystal structures. What structures are possible in the absence of these constraints? Here, we systematically crystallize one-component systems of particles interacting with isotropic multiwell pair potentials. We investigate two tunable families of pairwise interaction potentials. Our simulations self-assemble a multitude of crystal structures ranging from basic lattices to complex networks. Sixteen of the structures have natural analogs spanning all coordination numbers found in inorganic chemistry. Fifteen more are hitherto unknown and occupy the space between covalent and metallic coordination environments. The discovered crystal structures constitute targets for self-assembly and expand our understanding of what a crystal structure can look like.

crystal structures↗
DOE OSTI2016

Tracking vortices in superconductors: Extracting singularities from a discretized complex scalar field evolving in time

In type-II superconductors, the dynamics of magnetic flux vortices determine their transport properties. In the Ginzburg-Landau theory, vortices correspond to topological defects in the complex order parameter field. Earlier, we introduced a method for extracting vortices from the discretized complex order parameter field generated by a large-scale simulation of vortex matter. With this method, at a fixed time step, each vortex [simplistically, a one-dimensional (1D) curve in 3D space] can be represented as a connected graph extracted from the discretized field. Here we extend this method as a function of time as well. A vortex now corresponds to a 2D space-time sheet embedded in 4D space time that can be represented as a connected graph extracted from the discretized field over both space and time. Vortices that interact by merging or splitting correspond to disappearance and appearance of holes in the connected graph in the time direction. This method of tracking vortices, which makes no assumptions about the scale or behavior of the vortices, can track the vortices with a resolution as good as the discretization of the temporally evolving complex scalar field. In addition, even details of the trajectory between time steps can be reconstructed from the connected graph. With this form of vortex tracking, the details of vortex dynamics in a model of a superconducting materials can be understood in greater detail than previously possible.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Detecting vortices in superconductors: Extracting one-dimensional topological singularities from a discretized complex scalar field

In type II superconductors, the dynamics of superconducting vortices determine their transport properties. In the Ginzburg-Landau theory, vortices correspond to topological defects in the complex order parameter. Extracting their precise positions and motion from discretized numerical simulation data is an important, but challenging, task. In the past, vortices have mostly been detected by analyzing the magnitude of the complex scalar field representing the order parameter and visualized by corresponding contour plots and isosurfaces. However, these methods, primarily used for small-scale simulations, blur the fine details of the vortices, scale poorly to large-scale simulations, and do not easily enable isolating and tracking individual vortices. In this paper, we present a method for exactly finding the vortex core lines from a complex order parameter field. With this method, vortices can be easily described at a resolution even finer than the mesh itself. The precise determination of the vortex cores allows the interplay of the vortices inside a model superconductor to be visualized in higher resolution than has previously been possible. Finally, by representing the field as the set of vortices, this method also massively reduces the data footprint of the simulations and provides the data structures for further analysis and feature tracking.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Computational self-assembly of a one-component icosahedral quasicrystal

Icosahedral quasicrystals (IQCs) are a form of matter that is ordered but not periodic in any direction. All reported IQCs are intermetallic compounds and either of face-centred-icosahedral or primitive-icosahedral type, and the positions of their atoms have been resolved from diffraction data. However, unlike axially symmetric quasicrystals, IQCs have not been observed in non-atomic (that is, micellar or nanoparticle) systems, where real-space information would be directly available. Here, we show that an IQC can be assembled by means of molecular dynamics simulations from a one-component system of particles interacting via a tunable, isotropic pair potential extending only to the third-neighbour shell. The IQC is body-centred, self-assembles from a fluid phase, and in parameter space neighbours clathrates and other tetrahedrally bonded crystals. Our findings elucidate the structure and dynamics of the IQC, and suggest routes to search for it and design it in soft matter and nanoscale systems.

36 MATERIALS SCIENCE↗