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-objective optimization for multiphase orbital rendezvous missions

A multi-objective optimization approach was proposed for multiphase orbital rendezvous missions and validated by application to a representative numerical problem. By comparing the Pareto fronts obtained using the proposed method, the relationships between the three objectives considered are revealed, and the influences of other mission parameters, such as the sensors' field of view, can also be analyzed effectively. For multiphase orbital rendezvous missions, the tradeoff relationships between the total velocity increment and the trajectory robustness index as well as between the total velocity increment and the time of flight are obvious and clear. However, the tradeoff relationship between the time of flight and the trajectory robustness index is weak, especially for the four- and five-phase missions examined. The proposed approach could be used to reorganize a stable rendezvous profile for an engineering rendezvous mission, when there is a failure that prevents the completion of the nominal mission.

Does the orbital degeneracy play any role in the high thermopower of lamellar cobaltites?

This article investigates the role of the CoO6 octahedron distortion on the electronic properties and more particularly on the high value of the Seebeck coefficient in the BiCaCoO lamellar cobaltites. Our measurements provide clues indicating that the t2g orbital degeneracy lifting has to be considered to account for the observed high temperature limit of the thermopower. They also provide experimental arguments for locating the a1g and eg′ orbitals levels on the energy scale, through the compression of the octahedron. These results are in agreement with recent ab initio calculation including the electronic correlations and concluding for the inversion of these levels as compared to the expectation from the crystal field theory. © 2007 American Institute of Physics.

Mechanics of capillary forming of aligned carbon nanotube assemblies.

Elastocapillary self-assembly is emerging as a versatile technique to manufacture three-dimensional (3D) microstructures and complex surface textures from arrangements of micro- and nanoscale filaments. Understanding the mechanics of capillary self-assembly is essential to engineering of properties such as shape-directed actuation, anisotropic wetting and adhesion, and mechanical energy transfer and dissipation. We study elastocapillary self-assembly (herein called "capillary forming") of carbon nanotube (CNT) microstructures, combining in situ optical imaging, micromechanical testing, and finite element modeling. By imaging, we identify sequential stages of liquid infiltration, evaporation, and solid shrinkage, whose kinetics relate to the size and shape of the CNT microstructure. We couple these observations with measurements of the orthotropic elastic moduli of CNT forests to understand how the dynamic of shrinkage of the vapor-liquid interface is coupled to the compression of the forest. We compare the kinetics of shrinkage to the rate of evporation from liquid droplets having the same size and geometry. Moreover, we show that the amount of shrinkage during evaporation is governed by the ability of the CNTs to slip against one another, which can be manipulated by the deposition of thin conformal coatings on the CNTs by atomic layer deposition (ALD). This insight is confirmed by finite element modeling of pairs of CNTs as corrugated beams in contact and highlights the coupled role of elasticity and friction in shrinkage and stability of nanoporous solids. Overall, this study shows that nanoscale porosity can be tailored via the filament density and adhesion at contact points, which is important to the development of lightweight multifunctional materials.

Mechanics of indentation

The fundamental contact mechanics principles underlying nanoindentation testing techniques are reviewed. A range of material constitutive responses are covered, including elastic, plastic, and viscous deformation, and incorporating indentation of linearly viscoelastic materials and poroelastic materials. Emphasis is on routine analysis of experimental nanoindentation data, including deconvolution techniques for material properties measurements during indentation. In most cases, an analytical approach for an isotropic half-space is considered. Special cases are briefly described, including anisotropic materials, inhomogeneous composite materials and layered filmsubstrate systems. © 2011 by Pan Stanford Publishing Pte. Ltd. All rights reserved.

Automated computational modelling for solid mechanics

We present some recent developments in automated computational modelling with an emphasis on solid mechanics applications. The automation process permits an abstract mathematical model of a physical problem to be translated into computer code rapidly and trivially, and can lead to computer code which is faster than hand-written and optimised code. Crucial to the approach is ensuring that mathematical abstractions inherent in the mathematical model are inherited by the software library. © Springer Science+Business Media B.V. 2008.

Grain boundary interface mechanics in strain gradient crystal plasticity

Interactions between dislocations and grain boundaries play an important role in the plastic deformation of polycrystalline metals. Capturing accurately the behaviour of these internal interfaces is particularly important for applications where the relative grain boundary fraction is significant, such as ultra fine-grained metals, thin films and microdevices. Incorporating these micro-scale interactions (which are sensitive to a number of dislocation, interface and crystallographic parameters) within a macro-scale crystal plasticity model poses a challenge. The innovative features in the present paper include (i) the formulation of a thermodynamically consistent grain boundary interface model within a microstructurally motivated strain gradient crystal plasticity framework, (ii) the presence of intra-grain slip system coupling through a microstructurally derived internal stress, (iii) the incorporation of inter-grain slip system coupling via an interface energy accounting for both the magnitude and direction of contributions to the residual defect from all slip systems in the two neighbouring grains, and (iv) the numerical implementation of the grain boundary model to directly investigate the influence of the interface constitutive parameters on plastic deformation. The model problem of a bicrystal deforming in plane strain is analysed. The influence of dissipative and energetic interface hardening, grain misorientation, asymmetry in the grain orientations and the grain size are systematically investigated. In each case, the crystal response is compared with reference calculations with grain boundaries that are either 'microhard' (impenetrable to dislocations) or 'microfree' (an infinite dislocation sink). © 2013 Elsevier Ltd. All rights reserved.

Mechanics of biological networks: from the cell cytoskeleton to connective tissue.

From the cell cytoskeleton to connective tissues, fibrous networks are ubiquitous in metazoan life as the key promoters of mechanical strength, support and integrity. In recent decades, the application of physics to biological systems has made substantial strides in elucidating the striking mechanical phenomena observed in such networks, explaining strain stiffening, power law rheology and cytoskeletal fluidisation - all key to the biological function of individual cells and tissues. In this review we focus on the current progress in the field, with a primer into the basic physics of individual filaments and the networks they form. This is followed by a discussion of biological networks in the context of a broad spread of recent in vitro and in vivo experiments.

Fracture mechanics of idealised bituminous mixes

© 2014 Taylor & Francis. The durability of asphalt pavements is strongly impaired by cracks, caused primarily by traffic loads and environmental effects. In this work, fracture behaviour of idealised asphalt mixes is investigated. Experiments on idealised asphalt mixes under pure-tension mode (mode I cracking) were performed and fracture parameters were evaluated. In these three-point bend fracture tests, the test variables were temperature and load rate. The test data were stored in an asphalt materials database and special-purpose tools were implemented to analyse and handle the laboratory data automatically. Fracture mechanism maps were constructed, showing the conditions associated with ductile, brittle and ductile-brittle transition regimes of behaviour. The mechanism maps show the failure response of the material in terms of the stress intensity factor, strain energy release rate and J-integral as a function of the temperature-compensated crack mouth opening strain rate. Fracture behaviour of asphalt mix specimens was simulated by cohesive zone model in conjunction with a novel material constitutive model for asphalt mixes. The finite element model agrees well with the experimental results and provides insights into fracture response of the notched asphalt mix beam specimens.

Orbital magnetization in semiconductors

National Natural Science Foundation of China 60821061 60776061 10604010 60776063

Research on the mechanics of underwater supersonic gas jets

An experimental research was carried out to study the fluid mechanics of underwater supersonic gas jets. High pressure air was injected into a water tank through converging-diverging nozzles (Laval nozzles). The jets were operated at different conditions of over-, full-and under-expansions. The jet sequences were visualized using a CCD camera. It was found that the injection of supersonic air jets into water is always accompanied by strong flow oscillation, which is related to the phenomenon of shock waves feedback in the gas phase. The shock wave feedback is different from the acoustic feedback when a supersonic gas jet discharges into open air, which causes screech tone. It is a process that the shock waves enclosed in the gas pocket induce a periodic pressure with large amplitude variation in the gas jet. Consequently, the periodic pressure causes the jet oscillation including the large amplitude expansion. Detailed pressure measurements were also conducted to verify the shock wave feedback phenomenon. Three kinds of measuring methods were used, i.e., pressure probe submerged in water, pressure measurements from the side and front walls of the nozzle devices respectively. The results measured by these methods are in a good agreement. They show that every oscillation of the jets causes a sudden increase of pressure and the average frequency of the shock wave feedback is about 5-10 Hz.

Study on Mechanics Parameters of Unloaded Rock Mass about the Underground Powerhouse of Jin-ping Hydroelectric Station

After the excavation of Jinping underground cavern, a strong expansion appears along the unloading direction of the rock mass, mainly in the type of tensile rupture, accompanied by shear destruction, unloading resulted in significant deterioration of mechanical properties of rock. Based on the in-site investigation of rock mass structure, via analyzing the acoustic testing data, we identify the unloading range of the side walls and the division of rock types, and carry out with the solution of rock mechanical parameters about different unloading zone, providing geological foundation for the supporting design of the following design of the side walls, at the same time, providing reference for the selection of mechanical parameters of other underground excavation engineering with similar geological conditions.