First principles interatomic potential for tungsten based on Gaussian process regression

An accurate description of atomic interactions, such as that provided by first principles quantum mechanics, is fundamental to realistic prediction of the properties that govern plasticity, fracture or crack propagation in metals. However, the computational complexity associated with modern schemes explicitly based on quantum mechanics limits their applications to systems of a few hundreds of atoms at most. This thesis investigates the application of the Gaussian Approximation Potential (GAP) scheme to atomistic modelling of tungsten - a bcc transition metal which exhibits a brittle-to-ductile transition and whose plasticity behaviour is controlled by the properties of $\frac{1}{2} \langle 111 \rangle$ screw dislocations. We apply Gaussian process regression to interpolate the quantum-mechanical (QM) potential energy surface from a set of points in atomic configuration space. Our training data is based on QM information that is computed directly using density functional theory (DFT). To perform the fitting, we represent atomic environments using a set of rotationally, permutationally and reflection invariant parameters which act as the independent variables in our equations of non-parametric, non-linear regression. We develop a protocol for generating GAP models capable of describing lattice defects in metals by building a series of interatomic potentials for tungsten. We then demonstrate that a GAP potential based on a Smooth Overlap of Atomic Positions (SOAP) covariance function provides a description of the $\frac{1}{2} \langle 111 \rangle$ screw dislocation that is in agreement with the DFT model. We use this potential to simulate the mobility of $\frac{1}{2} \langle 111 \rangle$ screw dislocations by computing the Peierls barrier and model dislocation-vacancy interactions to QM accuracy in a system containing more than 100,000 atoms.

Discrete multicomponent model for biodiesel spray combustion simulation

An important first step in spray combustion simulation is an accurate determination of the fuel properties which affects the modelling of spray formation and reaction. In a practical combustion simulation, the implementation of a multicomponent model is important in capturing the relative volatility of different fuel components. A Discrete Multicomponent (DM) model is deemed to be an appropriate candidate to model a composite fuel like biodiesel which consists of four components of fatty acid methyl esters (FAME). In this paper, the DM model is compared with the traditional Continuous Thermodynamics (CTM) model for both diesel and biodiesel. The CTM model is formulated based on mixing rules that incorporate the physical and thermophysical properties of pure components into a single continuous surrogate for the composite fuel. The models are implemented within the open-source CFD code OpenFOAM, and a semi-quantitative comparison is made between the predicted spray-combustion characteristics and optical measurements of a swirl-stabilised flame of diesel and biodiesel. The DM model performs better than the CTM model in predicting a higher magnitude of heat release rate in the top flame brush region of the biodiesel flame compared to that of the diesel flame. Using both the DM and CTM models, the simulation successfully reproduces the droplet size, volume flux, and droplet density profiles of diesel and biodiesel. The DM model predicts a longer spray penetration length for biodiesel compared to that of diesel, as seen in the experimental data. Also, the DM model reproduces a segregated biodiesel fuel vapour field and spray in which the most abundant FAME component has the longest vapour penetration. In the biodiesel flame, the relative abundance of each fuel component is found to dominate over the relative volatility in terms of the vapour species distribution and vice versa in the liquid species distribution. © 2014 Elsevier Ltd. All rights reserved.

Minimalistic models of an energy-efficient vertical-hopping robot

The use of free vibration in elastic structure can lead to energy-efficient robot locomotion, since it significantly reduces the energy expenditure if properly designed and controlled. However, it is not well understood how to harness the dynamics of free vibration for the robot locomotion, because of the complex dynamics originated in discrete events and energy dissipation during locomotion. From this perspective, the goals of this paper are to propose a design strategy of hopping robot based on elastic curved beams and actuated rotating masses and to identify the minimalistic model that can characterize the basic principle of robot locomotion. Since the robot mainly exhibits vertical hopping, three 1-D models are examined that contain different configurations of simple spring-damper-mass components. The real-world and simulation experiments show that one of the models best characterizes the robot hopping, through analyzing the basic kinematics and negative works in actuation. Based on this model, the self-stability of hopping motion under disturbances is investigated, and design and control parameters are analyzed for the energy-efficient hopping. In addition, further analyses show that this robot can achieve the energy-efficient hopping with the variation in payload, and the source of energy dissipation of the robot hopping is investigated. © 1982-2012 IEEE.

Minimalistic models of an energy efficient vertical hopping robot

The use of free vibration in elastic structure can lead to energy efficient robot locomotion, since it significantly reduces the energy expenditure if properly designed and controlled. However, it is not well understood how to harness the dynamics of free vibration for the robot locomotion, because of the complex dynamics originated in discrete events and energy dissipation during locomotion. From this perspective, this paper explores three minimalistic models of free vibration that can characterize the basic principle of robot locomotion. Since the robot mainly exhibits vertical hopping, three one-dimensional models are examined that contain different configurations of simple spring-damper-mass components. The self-stability of these models are also investigated in simulation. The real-world and simulation experiments show that one of the models best characterizes the robot hopping, through analyzing the basic kinematics and negative works in actuation. Based on this model, the control parameters are analyzed for the energy efficient hopping. © 2013 IEEE.