Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 147 for “"interatomic"”.
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Data-driven linear interatomic potentials
… due to the rapid development of data-driven interatomic potential frameworks over the last decade. This thesis presents two novel frameworks, namely 'atomic permutation invariant polynomials' and 'atomic cluster expansion'. Both frameworks are linear models that can be used to create …
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Fitting Interatomic Potentials to Reproduce Phase Transitions
… a large number of atoms. These so called “interatomic potentials” take a variety of forms ranging from the simple Lennard-Jones potential to machine learning potentials. They are usually fitted for specific structures as well as pressure and temperature realms and do not necessarily …
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Predicting Material Properties with Machine Learned Interatomic Potentials
Machine learning interatomic potentials (ML-IPs) have emerged as a promising approach for bridging the gap between quantum electronic structure calculations (QM) and large scale classical molecular modeling simulations and have shifted the development of these many-body force fields to become …
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Long-range interatomic interactions: Oscillatory tails and hyperfine perturbations
… the retardation regime is achieved when the interatomic distance, R, is larger than 137 a₀, where a₀ is the Bohr radius.</p> <p>To study the interaction between two hydrogen atoms in 1S and 2S states, we differentiate three different ranges for the interatomic distance: van der Waals range …
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Designing efficient, interpretable, and generalizable machine learning interatomic potentials
Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2024-03-01 without embargo terms
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Machine Learning Interatomic Potentials to Predict Bond Dissociation Energies
… structures. Recently, Machine Learning Interatomic Potentials (MLIPs) have emerged as versatile surrogate models capable of accurately reproducing ab initio potential energy surfaces. However, most of their applications have been targeted at near-equilibrium closed-shell structures. This …
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Interatomic interactions and dynamics of atomic and diatomic lattices
Thesis (Ph.D.)--Massachusetts Institute of Technology, Dept. of Nuclear Engineering, 1982.
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Spin-Aware Neural Network Interatomic Potential for Atomistic Simulation
… and physical accuracy. Machine learning (ML) interatomic potentials (IPs) of recent years offer a balance: excellent phenomenology and accuracy, while scaling well and at moderate cost. Interatomic potentials are generally formulated as functions of atomic coordinates only—i.e. spin-agnostic. …
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Learning symmetry-preserving interatomic force fields for atomistic simulations
Machine-Learning Interatomic Force-Fields have shown great promise in increasing time- and length-scales in atomistic simulations while retaining the high accuracy of the reference calculations that they are trained on. Most proposed models aim to learn the potential energy surface of a system of …
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Developing a new interatomic potential and atomistic study of NiTiHf
… requirement for performing MD simulations is interatomic potential which serves as the constitutive equations of MD and determine the forces and interactions between atoms. Since no applicable interatomic potential has been developed for NiTiHf, there has not been any progress in MD studies on …
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Mechanics of Carbon Nanotubes: A Continuum Theory Incorporating Interatomic Potentials
The elastic modulus predicted by the proposed continuum theory is in good agreement with experimental and atomistic findings. It is also found that the critical strain at which instability occurs when a carbon nanotube is subject to tension is agreeable to that predicted by atomistic models.
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The round state interatomic potential between pairs of closed-shell atoms.
Dept. of Physics. Paper copy at Leddy Library: Theses & Major Papers - Basement, West Bldg. / Call Number: Thesis1973 .P44. Source: Masters Abstracts International, Volume: 40-07, page: . Thesis (M.Sc.)--University of Windsor (Canada), 1973.
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Simulations of silicon-graphene anodes using machine-learning-based interatomic potentials
… the aim by developing a Machine Learning Interatomic Potential (MLIP) using the Gaussian Approximation Potential (GAP) framework. The study represents the first comprehensive effort to model the full electrochemical cycle of a silicon-graphene anode system, aiming to provide atomic-scale …
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Exploration of the Application of Machine Learning to the Improvement of Interatomic Potentials
… molecular dynamics (CMD) simulations use interatomic potentials (IPs) to describe larger systems at a reduced computational cost, but with a reduced accuracy. Creating more robust IPs enables more precise CMD simulations. In this thesis, the application of a specific machine learning …
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Mechanics of Boron Nitride Nanotubes: A Continuum Theory Based on the Interatomic Potential
A hybrid atomistic/continuum model based on the interatomic potential for boron nitride is also developed to study the Stone-Wales transformation (90° rotation of an atomic bond) in boron nitride nanotubes under tension. It is found that the critical strains for Stone-Wales transformation for …
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Enhancing Robustness of Neural Network Interatomic Potentials through Sampling Methods and Uncertainty Quantification
Neural network interatomic potentials (NNIPs) are a significant advancement in computational materials science and chemistry for their ability to accurately approximate the potential energy surface (PES) of atomic systems with significantly reduced computational costs compared to quantum mechanical …
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Semi-empirical and machine learned interatomic interaction potentials for zirconium: training, validation and application
The accuracy of interatomic interaction potentials--also known as force fields--is the main factor determining the physical soundness of molecular dynamics simulations and kinetic Monte Carlo simulations. Zirconium (Zr) is widely utilized in structural components of CANDU nuclear reactors. In this …
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First Principles-Based Interatomic Potentials for Modeling the Body-Centered Cubic Metals V, Nb, Ta, Mo, and W
… depend crucially on high-quality classical interatomic potentials. This study constructs embedded-atom method (EAM) and modified embedded-atom method (MEAM) interatomic potentials for the body-centered cubic (bcc) metals V, Nb, Ta, Mo, and W from data generated by first-principles …
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Investigations into liquid state physics in energy applications with machine-learning interatomic potentials: An active learning framework utilizing subascent
Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2026-05-01
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Developing machine learning interatomic potentials to probe the plasma-materials interactions of tungsten-based high-entropy alloys as plasma-facing components
Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2025-05-01
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