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Title: Machine learning for materials science
Author: Rouet-Leduc, Bertrand
ISNI:       0000 0004 6424 6050
Awarding Body: University of Cambridge
Current Institution: University of Cambridge
Date of Award: 2017
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Machine learning is a branch of artificial intelligence that uses data to automatically build inferences and models designed to generalise and make predictions. In this thesis, the use of machine learning in materials science is explored, for two different problems: the optimisation of gallium nitride optoelectronic devices, and the prediction of material failure in the setting of laboratory earthquakes. Light emitting diodes based on III-nitrides quantum wells have become ubiquitous as a light source, owing to their direct band-gap that covers UV, visible and infra-red light, and their very high quantum efficiency. This efficiency originates from most electronic transitions across the band-gap leading to the emission of a photon. At high currents however this efficiency sharply drops. In chapters 3 and 4 simulations are shown to provide an explanation for experimental results, shedding a new light on this drop of efficiency. Chapter 3 provides a simple and yet accurate model that explains the experimentally observed beneficial effect that silicon doping has on light emitting diodes. Chapter 4 provides a model for the experimentally observed detrimental effect that certain V-shaped defects have on light emitting diodes. These results pave the way for the association of simulations to detailed multi-microscopy. In the following chapters 5 to 7, it is shown that machine learning can leverage the use of device simulations, by replacing in a targeted and efficient way the very labour intensive tasks of making sure the numerical parameters of the simulations lead to convergence, and that the physical parameters reproduce experimental results. It is then shown that machine learning coupled with simulations can find optimal light emitting diodes structures, that have a greatly enhanced theoretical efficiency. These results demonstrate the power of machine learning for leveraging and automatising the exploration of device structures in simulations. Material failure is a very broad problem encountered in a variety of fields, ranging from engineering to Earth sciences. The phenomenon stems from complex and multi-scale physics, and failure experiments can provide a wealth of data that can be exploited by machine learning. In chapter 8 it is shown that by recording the acoustic waves emitted during the failure of a laboratory fault, an accurate predictive model can be built. The machine learning algorithm that is used retains the link with the physics of the experiment, and a new signal is thus discovered in the sound emitted by the fault. This new signal announces an upcoming laboratory earthquake, and is a signature of the stress state of the material. These results show that machine learning can help discover new signals in experiments where the amount of data is very large, and demonstrate a new method for the prediction of material failure.
Supervisor: Humphreys, Colin John Sponsor: CHESS ; Caius & Gonville ; European Union ; Los Alamos National Laboratory
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
Keywords: Materials Science ; Machine Learning ; Gallium Nitride ; Material failure ; Reinforcement Learning ; Random Forests ; Gaussian Processes