School of Physics: Recent submissions
Now showing items 101-120 of 2200
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Machine-Learning-Assisted Construction of Ternary Convex Hull Diagrams
(Journal of Chemical Information and Modeling, 2024-01-25)In the search for novel intermetallic ternary alloys, much of the effort goes into performing a large number of ab initio calculations covering a wide range of compositions and structures. These are essential to building ... -
A TEM Heart Transplant: The Development of a User Adjustable Pole-piece (UAP)
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)Transmission Electron Microscopes (TEMs) have massively accelerated progress in many areas of science, particularly biology and material science. Atomic-scale resolution was achieved soon after the invention of the TEM, ... -
Cluster expansion constructed over Jacobi-Legendre polynomials for accurate force fields
(2023)We introduce a compact cluster expansion method constructed over Jacobi and Legendre polynomials to generate highly accurate and flexible machine-learning force fields. The constituent many-body contributions are separated, ... -
Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations
(2023)As the go-to method to solve the electronic structure problem, Kohn-Sham density functional theory (KS-DFT) can be used to obtain the ground-state charge density, total energy, and several other key materials’ properties. ... -
Mechanical Characterisation of Printed Nanosheet Network Thin Films
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)The response of materials to applied stress and the resulting deformation is a fundamental cornerstone of condensed matter physics and materials research. From exciting new prospects such as the conductive nanosheet ... -
Modelling electromechanical properties of 2D materials and heterostructures
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)Strain, both naturally occurring and deliberately engineered, can have a considerable effect on the structural, electronic, and transport properties of 2D and layered materials. Uniaxial or biaxial heterostrain (i.e. ... -
The Jacobi-Legendre framework for Machine Learning in Materials Investigation and Discovery
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)Machine-learning models have rapidly become fundamental tools in the study of materials properties. In the past few years there has been a surge of interest in the construction of new models and descriptors to accelerate ... -
Arrangements of lines of hard and soft spheres in confinement
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)Chains of particles, ranging from one-dimensional to three-dimensional structures, offer an avenue of research spanning condensed matter physics to microengineering, providing insights into material behaviour across diverse ... -
Magnetic Fields and Accretion Processes in Young Stars: A case study of the classical T Tauri star DK Tau
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)Low-mass young stars that are a few million years old and called classical T Tauri stars (cTTs) experience magnetospheric accretion. They are surrounded by a circumstellar disk (which consists of an inner and outer disk) ... -
Fast automated mineral differentiation using optical hyperspectral imaging
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)The processing of mineral-bearing rocks in the mining industry is a highly energy and resource-intensive process. This has motivated the development of more effective ways to automatically sort valuable ore from barren ... -
Novel Characterisation and Modelling Techniques for Spintronic Materials
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)Spintronic materials have the potential to revolutionise certain aspects of information technology. An ideal material for spintronics is a zero-moment half-metal (ZMHM), which exhibits no stray magnetic field but simultaneously ... -
Ab Initio and Kinetic Modeling of β-d-Xylopyranose under Fast Pyrolysis Conditions
(2024)Lignocellulosic biomass is an abundant renewable resource that can be upgraded to chemical and fuel products through a range of thermal conversion processes. Fast pyrolysis is a promising technology that uses high temperatures ... -
Spectroscopic Identification of the Charge Transfer State in Thiophene/Fullerene Heterojunctions: Electroabsorption Spectroscopy from GW/BSE Calculations
(2023)Creation of charge transfer (CT) states in bulk heterojunction systems such as C60/polymer blends is an important intermediate step in creation of carriers in organic photovoltaic systems. CT states generally have ... -
Design of Novel Magnetic Materials with Machine-Learning and High-Throughput Techniques
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)The importance of magnetic materials in modern applications is unquestionable. They are used in a wide range of applications, going from data storage devices to green energy production. This class of materials is well known ... -
Optimizing performance of quantum operations with non-Markovian decoherence: the tortoise or the hare?
(2024)The interaction between a quantum system and its environment limits our ability to control it and perform quantum operations on it. We present an efficient method to find optimal controls for quantum systems coupled to ... -
Data-driven magnetic materials inverse design
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)Magnetic materials have diverse applications across multiple sectors, ranging from magnetic resonance imaging machines, used to detect diseases, to electric motors, sensors, and wind turbines just to name a few. The demand ... -
Equilibrium shape of a bubble in a liquid-filled horizontal capillary
(2024)Bubbles in liquid-filled capillaries feature in many practical applications. Here we describe the equilibrium shape of a bubble in a horizontal capillary of circular cross section, as computed numerically using energy ... -
Superlubric Sliding of Graphene Auto-Kirigami with Interfaces Containing Self-Assembled Stripe-Pattern Adsorbates
(2024)Van der Waals heterostructures formed by stacked 2D materials show exceptional electronic, mechanical, and optical properties. Superlubricity, a condition where atomically flat, incommensurate planes of atoms results in ... -
Electrical detection of spin pumping in van der Waals ferromagnetic Cr2Ge2Te6 with low magnetic damping
(2023)The discovery of magnetic order in atomically-thin van der Waals materials has strengthened the alliance between spintronics and two-dimensional materials. An important use of magnetic two-dimensional materials in spintronic ... -
Realization of Zero-Field Skyrmions in a Magnetic Tunnel Junction
(2023)Magnetic skyrmions are topologically protected noncollinear spin textures, which are regarded as promising information carriers for next-generation spintronic devices due to their small size and the low current density ...
