Atomic, Molecular and Optical Physics Commons^™

Uranium Chemical Compound Classification Using Sub-Images And Statistical Machine Learning For Nuclear Forensics, Lee C. Lambert, Brett J. Borghetti, Abigail A. Bickley

Faculty Publications

Uranium particle analysis from Scanning Electron Microscope (SEM) imagery is a crucial tool in nuclear forensics. The particle morphology lexicon proposed by Tamasi et al. in J Radioanal Nucl Chem 307, 1611–1619 (2016) follows a standardized, manual identification process to identify particle morphology features. The present work seeks to mirror this methodology using computer feature selection from the scikit-image Python library rather than human classification. Using a random forest classifier, a 56% overall uranium true positive classification accuracy (a 39.6% balanced classification accuracy) was achieved on a test set outperforming a naïve (chance) model by 48%. The methodology introduced splits …

Fish-Spec: Fast Identification System For Handheld Spectroscopy And Species Classification, Mitchell Sueker, Nicholas Mackinnon, Gregory Bearman, Amanda Tabb, Diane Kim, Rosalee S. Hellberg, Alireza Akhbardeh, Hamid Reza Marateb, Jianwei Qin, Moon Kim, Fartash Vasefi, Hossein Kashani Zadeh

Food Science Faculty Articles and Research

Accurate fish species identification is critical to prevent mislabeling and fraud in the seafood industry. We present a handheld multi-mode point spectroscopy system that combines fluorescence (365 and 395 nm excitation) and reflectance measurements in the visible to near-infrared (∼350–900 nm) and short-wave infrared (∼900–1700 nm) regions for rapid, non-destructive classification of fish fillets. Tissue spectra were acquired at 25 positions on 68 fillets from 11 species, in both frozen and thawed states. Feature-level fusion across all four modes enabled higher classification accuracy than any single mode alone. A global machine-learning model classified all species with 85 ± 2.8 %, …

Isotopic Analysis Of Lithium Hydroxide Monohydrate Using Laser-Induced Breakdown Self-Reversal Isotopic Spectrometry (Libris) And Machine Learning, Madison R. Moran

Theses and Dissertations

High-resolution Laser-Induced Breakdown Self-Reversal Isotopic Spectrometry (LIBRIS) is implemented to record the 15.8 pm Li I 670.8 nm isotopic shift in LiOH · H₂O samples of varying 6, 7Li abundance. A simple univariate linear regression demonstrates an acquired isotopic shift of 13.813 ± 1.21 pm in samples varying from 3 to 95 ⁶Li at%. Supervised machine learning regressions are trained on self-reversal wavelength locations in order to quantify ⁶Li abundance. A stacked ensemble using two base learners yields the superlative characterization of 6Li abundance with RMSE of 5.66 at% and detection limit of 18.8 at%. Using …

Machine Learning For Electronic And Atomistic Simulations, Jun Yang

Dartmouth College Ph.D Dissertations

The demand for accurate and efficient atomistic simulations and electronic structure calculations in materials science and quantum chemistry has motivated the development of novel computational methodologies. The rapid evolution of machine learning has brought new techniques for advancing the accuracy, efficiency, and predictive power of atomistic simulations and electronic structure calculations.

In this thesis, we explore the symmetry requirements and physics intuitions needed for developing machine-learning interatomic potentials, which are the most critical component in atomistic simulations. Specifically, we introduce a novel physics-inspired graph neural network interatomic potential that enables accurate and efficient atomistic simulations of complex materials. The machine …

Machine Learning Strategies For Potential Development In High-Entropy Driven Nickel-Based Superalloys, Marium Mostafiz Mou

Graduate Theses/Dissertations

In this study, I developed Deep Learning interatomic potentials to model a multi-phase and multi-component system of Ni-based Superalloys. The system has up to three major phase constituents, namely Gamma, Gamma Prime, and Transition-metal rich Carbide. I utilized invariant scalar-based and/or equivariant, tensor-based neural network (NN) approach as implemented in DEEPMD, NEQUIP/ALLEGRO codes, respectively, and Moment Tensor Potential (MTP). For the training and validation sets, I employed the ab-initio molecular dynamics (AIMD) trajectory results and ground state DFT calculations, including the energy, force, and virial database from highly diverse compositions, temperatures, and pressures following a “High Entropy Strategy.” The Deep …

Enabling Rapid Chemical Analysis Of Plutonium Alloys Via Machine Learning-Enhanced Atomic Spectroscopy Techniques, Ashwin P. Rao

Theses and Dissertations

Analytical atomic spectroscopy methods have the potential to provide solutions for rapid, high fidelity chemical analysis of plutonium alloys. Implementing these methods with advanced analytical techniques can help reduce the chemical analysis time needed for plutonium pit production, directly enabling the 80 pit-per-year by 2030 manufacturing goal outlined in the 2018 Nuclear Posture Review. Two commercial, handheld elemental analyzers were validated for potential in situ analysis of Pu. A handheld XRF device was able to detect gallium in a Pu surrogate matrix with a detection limit of 0.002 wt% and a mean error of 8%. A handheld LIBS device was …

Applications Of Machine Learning Algorithms In Materials Science And Bioinformatics, Mohammed Quazi

Mathematics & Statistics ETDs

The piezoelectric response has been a measure of interest in density functional theory (DFT) for micro-electromechanical systems (MEMS) since the inception of MEMS technology. Piezoelectric-based MEMS devices find wide applications in automobiles, mobile phones, healthcare devices, and silicon chips for computers, to name a few. Piezoelectric properties of doped aluminum nitride (AlN) have been under investigation in materials science for piezoelectric thin films because of its wide range of device applicability. In this research using rigorous DFT calculations, high throughput ab-initio simulations for 23 AlN alloys are generated.

This research is the first to report strong enhancements of piezoelectric properties …

Development Of Advanced Machine Learning Models For Analysis Of Plutonium Surrogate Optical Emission Spectra, Ashwin P. Rao, Phillip R. Jenkins, John D. Auxier Ii, Michael B. Shattan, Anil K. Patnaik

Faculty Publications

This work investigates and applies machine learning paradigms seldom seen in analytical spectroscopy for quantification of gallium in cerium matrices via processing of laser-plasma spectra. Ensemble regressions, support vector machine regressions, Gaussian kernel regressions, and artificial neural network techniques are trained and tested on cerium-gallium pellet spectra. A thorough hyperparameter optimization experiment is conducted initially to determine the best design features for each model. The optimized models are evaluated for sensitivity and precision using the limit of detection (LoD) and root mean-squared error of prediction (RMSEP) metrics, respectively. Gaussian kernel regression yields the superlative predictive model with an RMSEP of …

Applications Of A Combined Approach Of Kinetic Monte Carlo Simulations And Machine Learning To Model Atomic Layer Deposition (Ald) Of Metal Oxides, Emily Justus

Graduate Theses/Dissertations

Metal-oxides such as ZnO or Al₂O₃ synthesized through Atomic Layer Deposition (ALD) have been of great research interest as the candidate materials for ultra-thin tunnel barriers. In this study, I have applied a 3D on-lattice Kinetic Monte Carlo (kMC) code developed by Timo Weckman’s group to simulate the growth mechanisms of the tunnel barrier layer and to evaluate the role of various experimentally relevant factors in the ALD processes. I have systematically studied the effect of parameters such as the chamber pressure temperature, pulse, and purge times. The database generated from the kMC simulations was subsequently used …

Modeling Of Argon Bombardment And Densification Of Low Temperature Organic Precursors Using Reactive Md Simulations And Machine Learning, Kwabena Asante-Boahen

Graduate Theses/Dissertations

In this study, an important aspect of the synthesis process for a-BxC:Hy was systematically modeled by utilizing the Reactive Molecular Dynamics (MD) in modeling the argon bombardment from the orthocarborane molecules as the precursor. The MD simulations are used to assess the dynamics associated with the free radicals that result from the ion bombardment. By applying the Data Mining/Machine Learning analysis into the datasets generated from the large reactive MD simulations, I was able to identify and quality the kinetics of these radicals. Overall, this approach allows for a better understanding of the overall mechanism at the atomistic level of …