Molecular Simulations of Ultrafast Radiation Induced Melting at Metal-Semiconductor Interfaces

Understanding radiation induced ultrafast melting at material interfaces is essential in designing robust electronic devices for aviation/space applications and in laser machining. While it is difficult to achieve the spatial and temporal resolution required to quantify the phenomenon experimentally, simulations can provide the detailed mechanisms of the structural changes that happen during phase transition. In this work, we use molecular simulations to study the effect of radiation damage on silicon carbide (SiC) - tungsten (W) interfaces which is of interest in high power electronics. A multi-scale approach is involved wherein the reactions at the interfaces are quantified using ab-initio molecular dynamics (MD) simulations and classical MD simulations are employed to understand the structural and diffusional changes across the material interface. Finally, coarse-grained Lennard-Jones type models are used to study the larger scale mechanisms and structures obtained due to the induced damages. We show that the response of the material to radiation damage depends on factors such as energy of the incident radiation, thermal properties, and molecular structure of the material

Source Galerkin Calculations in Scalar Field Theory

In this paper, we extend previous work on scalar $\phi^4$ theory using the Source Galerkin method. This approach is based on finding solutions $Z[J]$ to the lattice functional equations for field theories in the presence of an external source $J$. Using polynomial expansions for the generating functional $Z$, we calculate propagators and mass-gaps for a number of systems. These calculations are straightforward to perform and are executed rapidly compared to Monte Carlo. The bulk of the computation involves a single matrix inversion. The use of polynomial expansions illustrates in a clear and simple way the ideas of the Source Galerkin method. But at the same time, this choice has serious limitations. Even after exploiting symmetries, the size of calculations become prohibitive except for small systems. The calculations in this paper were made on a workstation of modest power using a fourth order polynomial expansion for lattices of size $8^2$,$4^3$,$2^4$ in $2D$, $3D$, and $4D$. In addition, we present an alternative to the Galerkin procedure that results in sparse matrices to invert.Comment: 31 pages, latex, figures separat

Molecular Dynamics Investigation of the Structural and Mechanical Properties of Off-Stoichiometric Epoxy Resins

We carried out molecular dynamics (MD) simulations to measure the mechanical properties of various off-stoichiometric polymers regarding amine to epoxy ratios (r) and to understand the stiffness of the polymers in terms of their structures. The aerospace-grade API-60 epoxy resin is used as an adhesive bond for assembling large-scale composite structures via the co-curing-ply bonding method. This method will produce a reliable and certifiable composite joint without additional fasteners. Calculated Young's modulus was measured from the uniaxial tension simulation with several high strain rates, and the experimental modulus was estimated by extrapolating the simulation results. We found that the stiffness was associated with molecular packing caused by chemical cross-linking. We also found that the number of network clusters gradually decreased as the ratio approached r = 1.0, which made the tighter cluster and the system much stiffer with an increase in the molecular weight and the degree of cross-linking. Structural properties such as Rg, MSD were measured to figure out the degree of stiffness with respect to the r

New Numerical Method for Fermion Field Theory

A new deterministic, numerical method to solve fermion field theories is presented. This approach is based on finding solutions $Z[J]$ to the lattice functional equations for field theories in the presence of an external source $J$. Using Grassmann polynomial expansions for the generating functional $Z$, we calculate propagators for systems of interacting fermions. These calculations are straightforward to perform and are executed rapidly compared to Monte Carlo. The bulk of the computation involves a single matrix inversion. Because it is not based on a statistical technique, it does not have many of the difficulties often encountered when simulating fermions. Since no determinant is ever calculated, solutions to problems with dynamical fermions are handled more easily. This approach is very flexible, and can be taylored to specific problems based on convenience and computational constraints. We present simple examples to illustrate the method; more general schemes are desirable for more complicated systems.Comment: 24 pages, latex, figures separat

Electromagnetic flow sensors

Flow sensors based on the principle of electromagnetic induction were investigated as alternatives to commonly used mechanical devices utilizing rotors and propellers. Prototype sensors were constructed showing considerable promise. Measurement accuracy in excess of .01 knot seems feasible with devices suited to long term battery operation. The inertial effects and many of the reliability problems inherent in moving part devices would be overcome by use of an electromagnetic sensor.Prepared for the National Science Foundation under Grant GA-3198

Transition Metal Oxides as Cathodes in Li-O2 battery: A First Principles Investigation

Li-O2 batteries have traditionally used carbon based electrodes (graphite, buckypaper) as the cathode of choice due to its good electrical conductivity, stability against non-aqueous electrolytes like Dimethyl ether (DME) and ease of handling. But, the carbon cathode also leads to formation of carbonate by-products that increase overpotentials during charging leading to degradation of cathode and reduction of cyclability. In this work, we investigate some of the well-known oxides as cathodes with focus on the interface between the oxide surfaces and the discharge product: Li2O2, in the Li-O2 battery using first principles computations. Our results show that attention must be paid on choosing the appropriate surface of the oxides. We extend the analysis to suggest other possible oxide chemistries that should be investigated as cathodes in Li-O2 batteries

Modeling Materials: Design for Planetary Entry, Electric Aircraft, and Beyond

NASA missions push the limits of what is possible. The development of high-performance materials must keep pace with the agency's demanding, cutting-edge applications. Researchers at NASA's Ames Research Center are performing multiscale computational modeling to accelerate development times and further the design of next-generation aerospace materials. Multiscale modeling combines several computationally intensive techniques ranging from the atomic level to the macroscale, passing output from one level as input to the next level. These methods are applicable to a wide variety of materials systems. For example: (a) Ultra-high-temperature ceramics for hypersonic aircraft-we utilized the full range of multiscale modeling to characterize thermal protection materials for faster, safer air- and spacecraft, (b) Planetary entry heat shields for space vehicles-we computed thermal and mechanical properties of ablative composites by combining several methods, from atomistic simulations to macroscale computations, (c) Advanced batteries for electric aircraft-we performed large-scale molecular dynamics simulations of advanced electrolytes for ultra-high-energy capacity batteries to enable long-distance electric aircraft service; and (d) Shape-memory alloys for high-efficiency aircraft-we used high-fidelity electronic structure calculations to determine phase diagrams in shape-memory transformations. Advances in high-performance computing have been critical to the development of multiscale materials modeling. We used nearly one million processor hours on NASA's Pleiades supercomputer to characterize electrolytes with a fidelity that would be otherwise impossible. For this and other projects, Pleiades enables us to push the physics and accuracy of our calculations to new levels

Influence of Molecular Simulation Model Accuracy on the Interfacial Properties of an Ionic Liquid: Overview of Recommended Practices

Increasing the energy storage capability of ionic liquid supercapacitors will require better understanding of ion-electrode interactions. We have probed the influence of these interactions on the structure and differential capacitance of of an ionic liquid ([EMIM][BF4]) at an ideal graphite interface as a function of model accuracy. Of note, differential capacitance is determined through newly derived and validated fluctuation formulas. In terms of model accuracy, we test electrostatic techniques, electrode charging techniques, and electrolyte interatomic potentials. For electrostatic summations, we employ high cost, high fidelity techniques as well as less expensive, approximate techniques for summation in slab geometry. For electrode charging, uniform, constant-charge and environmentally responsive, constant-potential conditions are employed. For the ionic liquid, constant charge and atomically polarizable models are employed. We comment on the role of model accuracy on the structure and energetics of the electric double layer as well as on the magnitude and shape of differential capacitance

Computational and Experimental Study of Li-doped Ionic Liquids at Electrified Interfaces

We evaluate the influence of Li-salt doping on the dynamics, capacitance, and structure of three ionic liquid electrolytes, [pyr14][TFSI], [pyr13][FSI], and [EMIM][BF4], using molecular dynamics and polarizable force fields. In this respect, our focus is on the properties of the electric double layer (EDL) formed by the electrolytes at the electrode surface as a function of surface potential (Psi). The rates of EDL formation are found to be on the order of hundreds of picoseconds and only slightly influenced by the addition of Li-salt. The EDLs of three electrolytes are shown to have different energy storage capacities, which we relate to the EDL formation free energy. The differential capacitance obtained from our computations exhibits asymmetry about the potential of zero charge and is consistent with the camel-like profiles noted from mean field theories and experiments on metallic electrodes. The introduction of Li-salt reduces the noted asymmetry in the differential capacitance profile. Complementary experimental capacitance measurements have been made on our three electrolytes in their neat forms and with Li-salt. The measurements, performed on glassy carbon electrodes, produce U-like profiles, and Li-salt doping is shown to strongly affect capacitance at high magnitudes of Psi. Differences in the theoretical and experimental shapes and magnitudes of capacitance are rationalized in terms of the electrode surface and pseudocapacitive effects. In both neat and Li-doped liquids, the details of the computational capacitance profile are well described by Psi-induced changes in the density and molecular orientation of ions in the molecular layer closest to the electrode. Our results suggest that the addition of Li+ induces disorder in the EDL, which originates from the strong binding of anions to Li+. An in-depth analysis of the distribution of Li+ in the EDL reveals that it does not readily enter the molecular layer at the electrode surface, preferring instead to be localized farther away from the surface in the second molecular layer. This behavior is validated through an analysis of the free energy of Li+ solvation as a function of distance from the electrode. Free energy wells are found to coincide with localized concentrations of Li+, the depths of which increase with Psi and suggest a source of impedance for Li+ to reach the electrode