Gaussian Approximation Potential: an interatomic potential derived from first principles Quantum Mechanics

Simulation of materials at the atomistic level is an important tool in studying microscopic structure and processes. The atomic interactions necessary for the simulation are correctly described by Quantum Mechanics. However, the computational resources required to solve the quantum mechanical equations limits the use of Quantum Mechanics at most to a few hundreds of atoms and only to a small fraction of the available configurational space. This thesis presents the results of my research on the development of a new interatomic potential generation scheme, which we refer to as Gaussian Approximation Potentials. In our framework, the quantum mechanical potential energy surface is interpolated between a set of predetermined values at different points in atomic configurational space by a non-linear, non-parametric regression method, the Gaussian Process. To perform the fitting, we represent the atomic environments by the bispectrum, which is invariant to permutations of the atoms in the neighbourhood and to global rotations. The result is a general scheme, that allows one to generate interatomic potentials based on arbitrary quantum mechanical data. We built a series of Gaussian Approximation Potentials using data obtained from Density Functional Theory and tested the capabilities of the method. We showed that our models reproduce the quantum mechanical potential energy surface remarkably well for the group IV semiconductors, iron and gallium nitride. Our potentials, while maintaining quantum mechanical accuracy, are several orders of magnitude faster than Quantum Mechanical methods.

Multi-frequency operation of a mems vibration energy harvester by accessing five orders of parametric resonance

The mechanical amplification effect of parametric resonance has the potential to outperform direct resonance by over an order of magnitude in terms of power output. However, the excitation must first overcome the damping-dependent initiation threshold amplitude prior to accessing this more profitable region. In addition to activating the principal (1st order) parametric resonance at twice the natural frequency ω0, higher orders of parametric resonance may be accessed when the excitation frequency is in the vicinity of 2ω0/n for integer n. Together with the passive design approaches previously developed to reduce the initiation threshold to access the principal parametric resonance, vacuum packaging (< 10 torr) is employed to further reduce the threshold and unveil the higher orders. A vacuum packaged MEMS electrostatic harvester (0.278 mm3) exhibited 4 and 5 parametric resonance peaks at room pressure and vacuum respectively when scanned up to 10 g. At 5.1 ms-2, a peak power output of 20.8 nW and 166 nW is recorded for direct and principal parametric resonance respectively at atmospheric pressure; while a peak power output of 60.9 nW and 324 nW is observed for the respective resonant peaks in vacuum. Additionally, unlike direct resonance, the operational frequency bandwidth of parametric resonance broadens with lower damping. © Published under licence by IOP Publishing Ltd.

First human hNT neurons patterned on parylene-C/silicon dioxide substrates: Combining an accessible cell line and robust patterning technology for the study of the pathological adult human brain

In this communication, we describe a new method which has enabled the first patterning of human neurons (derived from the human teratocarcinoma cell line (hNT)) on parylene-C/silicon dioxide substrates. We reveal the details of the nanofabrication processes, cell differentiation and culturing protocols necessary to successfully pattern hNT neurons which are each key aspects of this new method. The benefits in patterning human neurons on silicon chip using an accessible cell line and robust patterning technology are of widespread value. Thus, using a combined technology such as this will facilitate the detailed study of the pathological human brain at both the single cell and network level. © 2010 Elsevier B.V.

First demonstration on the non-transparency of FWM and its application of 40 Gbit/s all-optical CSRZ-to-RZ format conversion

We report first experimental demonstration on the non-transparent characteristic of FWM using NRZ-DPSK, RZ-DPSK, CSRZ-DPSK, and CSRZ signals. One potential non-transparency application of 40Gbit/s CSRZ-to-RZ format conversion is experimentally demonstrated. © 2008 IEEE.

Enhancing parametric sensitivity using mode localization in electrically coupled mems resonators

We use vibration localization as a sensitive means of detecting small perturbations in stiffness in a pair of weakly coupled micromechanical resonators. For the first time, the variation in the eigenstates is studied by electrostatically coupling nearly identical resonators to allow for stronger localization of vibrational energy due to perturbations in stiffness. Eigenstate variations that are orders of magnitude greater than corresponding shifts in resonant frequency for an induced stiffness perturbation are experimentally demonstrated. Such high, voltagetunable parametric sensitivities together with the added advantage of intrinsic common mode rejection pave the way to a new paradigm of mechanical sensing. ©2009 IEEE.