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Full-Text Articles in Physics

New Frontier In Race For Deep Space Exploration: Lunar Water Resources, Yong Wei, Honglei Lin, Fei He, Hui Zhang May 2024

New Frontier In Race For Deep Space Exploration: Lunar Water Resources, Yong Wei, Honglei Lin, Fei He, Hui Zhang

Bulletin of Chinese Academy of Sciences (Chinese Version)

Deep space exploration has become the commanding heights of science and technology competition. Since the beginning of the 21st century, China has successfully completed the lunar exploration missions of “orbiting, landing, and returning” in just twenty years, and upgraded to a new roadmap of “survey, construction, and utilization”. Meanwhile, lunar exploration worldwide has shown a trend towards normalization and commercialization. The research on lunar water resources has sparked widespread interest and intense competition among countries and space agencies, marking a new focus in human’s deep space exploration. The exploration of lunar water can help reveal crucial processes in the formation …


Winning Battle For Key And Core Technologies In Emerging Fields—Inspiration Based On 863 Program Related Projects, Guangzu Bai, Li Li, Hongfei Meng, Qiang Wang, Xiaoyang Cao, Anrong Liu, Bo Cheng, Mimi Zhan, Jing Li, Leiei Cui, Xiangwan Du May 2024

Winning Battle For Key And Core Technologies In Emerging Fields—Inspiration Based On 863 Program Related Projects, Guangzu Bai, Li Li, Hongfei Meng, Qiang Wang, Xiaoyang Cao, Anrong Liu, Bo Cheng, Mimi Zhan, Jing Li, Leiei Cui, Xiangwan Du

Bulletin of Chinese Academy of Sciences (Chinese Version)

Emerging technology fields have become the main battleground for strategic competition among major powers today, with key and core technologies serving as crucial approach in shaping a nation’s international competitive advantage. This study, from the perspective of national strategy, profoundly understands the significant importance of winning the key and core technology battle in emerging fields. Based on this understanding, it starts with a comparison between the implementation background of the 863 Program and the current reality. It systematically summarizes valuable experiences from projects aimed at advancing key and core technologies in emerging fields, and puts forward reflections and suggestions for …


Blade Design And Validation Of Hydrokinetic Turbine To Harvest Water Current Energy, Setare Sadeqi May 2024

Blade Design And Validation Of Hydrokinetic Turbine To Harvest Water Current Energy, Setare Sadeqi

University of New Orleans Theses and Dissertations

The innovative aspect of this research lies in the careful integration of cutting-edge technologies throughout the entire process of designing, fabricating, and testing the carbon fiber propeller for the 3-bladed horizontal axis ocean current turbine (OCT). SolidWorks software played a pivotal role in the initial design phase, enabling a meticulous and precise modeling of the propeller's geometry. The utilization of SolidWorks allowed for a detailed exploration of various design parameters, ensuring that the propeller's structure and form were optimized for performance in ocean current conditions. Moving beyond the realm of virtual design, the choice of carbon fiber as the fabrication …


Towing Tank Trials Of Hydrokinetic Turbine Scale Model To Support Marine Energy System Verification, Shahab Rouhi May 2024

Towing Tank Trials Of Hydrokinetic Turbine Scale Model To Support Marine Energy System Verification, Shahab Rouhi

University of New Orleans Theses and Dissertations

In response to the escalating demand for sustainable energy solutions and the critical reevaluation of conventional fossil fuels due to environmental concerns, this dissertation embarks on a comprehensive exploration of hydrokinetic energy as a promising alternative. The study delves into the underexplored domain of hydrokinetic energy, leveraging innovative methodologies for effective utilization and harnessing, particularly through the development and investigation of hydrokinetic turbines.

In the realm of hydrokinetic energy conversion, our research has exclusively concentrated on horizontal-axis turbines, distinct from other turbine configurations. Noteworthy is the adaptation of a conventional horizontal-axis wind turbine for water currents, revealing enhanced performance through …


A Comprehensive Investigation Of The Influence Of Geometric Structure On The Shape Memory Performance Of Nafion, Jade Thomas May 2024

A Comprehensive Investigation Of The Influence Of Geometric Structure On The Shape Memory Performance Of Nafion, Jade Thomas

Physics Undergraduate Honors Theses

While perfluorosulfonic acid (PFSA) membranes have primarily been used in fuel cells due to their chemical, thermal, and mechanical stability, one PFSA, Nafion, boasts two unique characteristics: a broad glass transition (~55 °C to 130 °C) and a temperature-persistent electrostatic network. The combination of these two characteristics endows Nafion with exceptional shape memory properties – the ability of a material to morph and transform into pre-programmed shapes when exposed to an external stimulus – with enhanced permanent shape memorization, and a potentially near-infinite number of temporary shape memorization. This study focused on expanding the base of knowledge surrounding Nafion’s shape …


A Comprehensive Investigation Of The Influence Of Geometric Structure On The Shape Memory Performance Of Nafion, Jade Thomas May 2024

A Comprehensive Investigation Of The Influence Of Geometric Structure On The Shape Memory Performance Of Nafion, Jade Thomas

Mechanical Engineering Undergraduate Honors Theses

While perfluorosulfonic acid (PFSA) membranes have primarily been used in fuel cells due to their chemical, thermal, and mechanical stability, one PFSA, Nafion, boasts two unique characteristics: a broad glass transition (~55 °C to 130 °C) and a temperature-persistent electrostatic network. The combination of these two characteristics endows Nafion with exceptional shape memory properties – the ability of a material to morph and transform into pre-programmed shapes when exposed to an external stimulus – with enhanced permanent shape memorization, and a potentially near-infinite number of temporary shape memorization. This study focused on expanding the base of knowledge surrounding Nafion’s shape …


Application Of The Fokker-Planck Equation For Quantifying Initial Condition Uncertainty Of Reversible Dynamic Systems, Troy S. Newhart Apr 2024

Application Of The Fokker-Planck Equation For Quantifying Initial Condition Uncertainty Of Reversible Dynamic Systems, Troy S. Newhart

Mechanical & Aerospace Engineering Theses & Dissertations

Characterizing the behavior of dynamic systems requires the inclusion of initial conditions to propagate behavior forward in time. More realistic representations of system behavior quantify uncertainty about the initial conditions to assess sensitivity, reliability, and other stochastic response parameters. In many engineering applications, the uncertain initial conditions may be unknown given a desired response. This research applies the Fokker-Planck equation to reversible dynamic systems of select multi-dimensional nonlinear differential equations as a means for predicting the uncertainty about initial conditions. An alternating directions implicit numerical scheme is used to numerically solve the Fokker-Planck equation for both forward and reversed equations …


Numerical Study Of Owls' Leading-Edge Serrations, Asif Shahriar Nafi, Nikolaos Beratlis, Elias Balaras, Roi Gurka Dec 2023

Numerical Study Of Owls' Leading-Edge Serrations, Asif Shahriar Nafi, Nikolaos Beratlis, Elias Balaras, Roi Gurka

Physics and Engineering Science

Owls' silent flight is commonly attributed to their special wing morphology combined with wingbeat kinematics. One of these special morphological features is known as the leading-edge serrations: rigid miniature hook-like patterns found at the primaries of the wings' leading-edge. It has been hypothesized that leading-edge serrations function as a passive flow control mechanism, impacting the aerodynamic performance. To elucidate the flow physics associated with owls' leading-edge serrations, we investigate the flow-field characteristic around a barn owl wing with serrated leading-edge geometry positioned at 20° angle of attack for a Reynolds number of 40 000. We use direct numerical simulations, where …


Controlled Manipulation And Transport By Microswimmers In Stokes Flows, Jake Buzhardt Dec 2023

Controlled Manipulation And Transport By Microswimmers In Stokes Flows, Jake Buzhardt

All Dissertations

Remotely actuated microscale swimming robots have the potential to revolutionize many aspects of biomedicine. However, for the longterm goals of this field of research to be achievable, it is necessary to develop modelling, simulation, and control strategies which effectively and efficiently account for not only the motion of individual swimmers, but also the complex interactions of such swimmers with their environment including other nearby swimmers, boundaries, other cargo and passive particles, and the fluid medium itself. The aim of this thesis is to study these problems in simulation from the perspective of controls and dynamical systems, with a particular focus …


Faster, Cheaper, And Better Cfd: A Case For Machine Learning To Augment Reynolds-Averaged Navier-Stokes, John Peter Romano Ii Oct 2023

Faster, Cheaper, And Better Cfd: A Case For Machine Learning To Augment Reynolds-Averaged Navier-Stokes, John Peter Romano Ii

Mechanical & Aerospace Engineering Theses & Dissertations

In recent years, the field of machine learning (ML) has made significant advances, particularly through applying deep learning (DL) algorithms and artificial intelligence (AI). The literature shows several ways that ML may enhance the power of computational fluid dynamics (CFD) to improve its solution accuracy, reduce the needed computational resources and reduce overall simulation cost. ML techniques have also expanded the understanding of underlying flow physics and improved data capture from experimental fluid dynamics.

This dissertation presents an in-depth literature review and discusses ways the field of fluid dynamics has leveraged ML modeling to date. The author selects and describes …


Experimental And Computational Aerodynamic Studies Of Axially-Oriented Low-Fineness-Ratio Cylinders, Forrest Miller Aug 2023

Experimental And Computational Aerodynamic Studies Of Axially-Oriented Low-Fineness-Ratio Cylinders, Forrest Miller

Mechanical & Aerospace Engineering Theses & Dissertations

For the successful completion of atmospheric entry, descent, and landing (EDL) missions, a body geometry must be selected which provides favorable dynamic aerodynamic properties. The types of experimental facilities capable of collecting information on these properties are limited; however, their numbers are growing thanks to the continued work by the aerodynamics community. NASA Langley Research Center (LaRC) is conducting dynamic aerodynamic testing using a subsonic magnetic suspension and balance system (MSBS), with the end goal of implementing a supersonic MSBS facility at NASA Glenn Research Center. MSBSs are also currently used at the Institute of Fluid Science (IFS) at Tohoku …


Effect Of Morphology And An Upstream Tall Building On A Street Canyon Flow, Haoran Du Jul 2023

Effect Of Morphology And An Upstream Tall Building On A Street Canyon Flow, Haoran Du

Electronic Thesis and Dissertation Repository

The effects of the morphological model and the existence of an upstream tall building on the turbulent street canyon flow and the overlying boundary layer are investigated in a wind tunnel, using Stereoscopic Particle Image Velocimetry (S-PIV) measurements. The velocity variances, Reynolds shear stress, and turbulent kinetic energy are found to be larger than in a similar idealized street canyon model. Increasing building height results in a decrease in vertical mass fluxes across the opening of the canyon, at least in the canyon portion directly downstream of the building. The interaction between the large-scale structures in the overlying boundary layer …


Numerical Study Of Owls’ Leading-Edge Serrations, Asif Shahriar Nafi Jan 2023

Numerical Study Of Owls’ Leading-Edge Serrations, Asif Shahriar Nafi

Electronic Theses and Dissertations

The silent flight ability of owls is often attributed to their unique wing morphology and its interaction with their wingbeat kinematics. Among these distinctive morphological features, leading-edge serrations stand out – these are rigid, miniature, hook-like patterns located at the leading edge of the primary feathers of their wings. It had been hypothesized that these leading-edge serrations serve as a passive flow control mechanism, influencing the aerodynamic performance and potentially affecting the boundary layer development over the wing, subsequently influencing wake flow dynamics. Despite being the subject of research spanning multiple decades, a consensus regarding the aerodynamic mechanisms underpinning owls’ …


Patch-Wise Training With Convolutional Neural Networks To Synthetically Upscale Cfd Simulations, John P. Romano, Alec C. Brodeur, Oktay Baysal Jan 2023

Patch-Wise Training With Convolutional Neural Networks To Synthetically Upscale Cfd Simulations, John P. Romano, Alec C. Brodeur, Oktay Baysal

Mechanical & Aerospace Engineering Faculty Publications

This paper expands the authors’ prior work[1], which focuses on developing a convolutional neural network (CNN) model capable of mapping time-averaged, unsteady Reynold’s-averaged Navier-Stokes (URANS) simulations to higher resolution results informed by time-averaged detached eddy simulations (DES). The authors present improvements over the prior CNN autoencoder model that result from hyperparameter optimization, increased data set augmentation through the adoption of a patch-wise training approach, and the predictions of primitive variables rather than vorticity magnitude. The training of the CNN model developed in this study uses the same URANS and DES simulations of a transonic flow around several NACA 4-digit airfoils …


Stratospheric Glider Measurements Of Atmospheric Parameters, Anisa Haghighi Jan 2023

Stratospheric Glider Measurements Of Atmospheric Parameters, Anisa Haghighi

Theses and Dissertations--Mechanical Engineering

In June 2021 a series of high altitude flights were conducted in Spaceport America, NM, using a balloon launched Uncrewed Aircraft System (UAS) to assess its capability to conduct measurements of various atmospheric properties and study turbulence in the troposphere and lower stratosphere. This UAS descends using an automated flight trajectory. The instruments aboard included a NASA-developed infrasonic microphone to evaluate its remote turbulence detection capabilities and a five-hole probe capable of measuring the in situ wind vector. Also on board were temperature, humidity and wind profile sensors. This document focuses on the atmospheric properties measured at high altitudes, the …


Nasa Student Launch - Payload, Eli Kirk Jan 2023

Nasa Student Launch - Payload, Eli Kirk

All Undergraduate Projects

A team of mechanical engineering, physics, and computer science students from Central Washington University have constructed a fully functional subscale model rocket to be flown at the NASA Student Launch competition. The rocket’s payload was designed to open the nose cone and take a photo of the rocket’s surroundings after descending from the launch. Smaller parts were constructed through machining and 3D printing that will be added to the purchased major component, the linear actuator, in order to perform the required tasks. These tasks are signaled by an attached electronics board, which will receive an RF command remotely, execute code, …


Impact Of Spallation And Internal Radiation On Fibrous Ablative Materials, Raghava Sai Chaitanya Davuluri Jan 2023

Impact Of Spallation And Internal Radiation On Fibrous Ablative Materials, Raghava Sai Chaitanya Davuluri

Theses and Dissertations--Mechanical Engineering

Space vehicles are equipped with Thermal Protection Systems (TPS) that encounter high heat rates and protect the payload while entering a planetary atmosphere. For most missions that interest NASA, ablative materials are used as TPS. These materials undergo several mass and energy transfer mechanisms to absorb intense heat. The size and construction of the TPS are based on the composition of the planetary atmosphere and the impact of various ablative mechanisms on the flow field and the material. Therefore, it is essential to quantify the rates of different ablative phenomena to model TPS accurately. In this work, the impact of …


Rocket Measurements Of Electron Energy Spectra From Earth’S Photoelectron Production Layer, Glyn A. Collinson, Alex Glocer, Dennis Chornay, Robert Mitchell, Rob Pfaff, Tim Cameron, Et. Al. Aug 2022

Rocket Measurements Of Electron Energy Spectra From Earth’S Photoelectron Production Layer, Glyn A. Collinson, Alex Glocer, Dennis Chornay, Robert Mitchell, Rob Pfaff, Tim Cameron, Et. Al.

Publications

Photoelectrons are crucial to atmospheric physics. They heat the atmosphere, strengthen 28 planetary ambipolar electric fields, and enhance the outflow of ions to space. However, 29 there exist only a handful of measurements of their energy spectrum near the peak of 30 photoproduction. We present calibrated energy spectra of pristine photoelectrons at their 31 source by a prototype Dual Electrostatic Analyzer (DESA) instrument flown on July 11 32 2021 aboard the Dynamo-2 sounding rocket (NASA № 36.357). Photopeaks arising from 33 30.4nm He-II spectral line were observed throughout the flight above 120km. DESA also 34 successfully resolved the rarely observed …


Analysis Of Turbulent Flow Behavior In Helicopter Rotor Hub Wakes, Forrest Mobley Aug 2022

Analysis Of Turbulent Flow Behavior In Helicopter Rotor Hub Wakes, Forrest Mobley

Masters Theses

The rotor hub is one of the most important features of all helicopters, as it provides the pilot a means for controlling the vehicle by changing the characteristics of the main and tail rotors. The hub also provides a structural foundation for the rotors and allows for the rotor blades to respond to aerodynamic forces while maintaining controllability and stability. Due to the inherent geometry and high rate of rotation, the rotor hub in its current form acts a large bluff body and is the primary source of parasite drag on the helicopter, despite its relatively small size. The rotor …


Artificial Intelligence, Controls, And Sensor Fusion For Optimization And Modeling Of Space Missions And Particle Accelerators, Reza Pirayeshshirazinezhad May 2022

Artificial Intelligence, Controls, And Sensor Fusion For Optimization And Modeling Of Space Missions And Particle Accelerators, Reza Pirayeshshirazinezhad

Mechanical Engineering ETDs

This PhD dissertation is devoted to developing artificial intelligence (AI) applications for space missions and particle accelerators considering constraints on the computational resources. The space mission studied in this research, the Virtual Telescope for X-ray Observations (VTXO), is the mission exploiting 2 6U-CubeSats operating in a precision formation. The goal of the VTXO project is to develop a space-based, X-ray imaging telescope with high angular resolution precision. VTXO space mission is designed and the mission is optimized to increase the performance of the mission. Trajectory optimization with AI, hybrid control, control algorithms, and high performance computing are all used to …


Direct Simulation And Reduced-Order Modeling Of Premixed Flame Response To Acoustic Modulation, Zheng Qiao May 2022

Direct Simulation And Reduced-Order Modeling Of Premixed Flame Response To Acoustic Modulation, Zheng Qiao

Theses and Dissertations

This dissertation introduces a general, predictive and cost-efficient reduced-order modeling (ROM) technique for characterization of flame response under acoustic modulation. The model is built upon the kinematic flame model–G-equation to describe the flame topology and dynamics, and the novelties of the ROM lie in i) a procedure to create the compatible base flow that can reproduce the correct flame geometry and ii) the use of a physically-consistent acoustic modulation field for the characterization of flame response. This ROM addresses the significant limitations of the classical kinematic model, which is only applicable to simple flame configurations and relies on ad-hoc models …


Vertical Take-Off And Landing Control Via Dual-Quaternions And Sliding Mode, Joshua Sonderegger Apr 2022

Vertical Take-Off And Landing Control Via Dual-Quaternions And Sliding Mode, Joshua Sonderegger

Doctoral Dissertations and Master's Theses

The landing and reusability of space vehicles is one of the driving forces into renewed interest in space utilization. For missions to planetary surfaces, this soft landing has been most commonly accomplished with parachutes. However, in spite of their simplicity, they are susceptible to parachute drift. This parachute drift makes it very difficult to predict where the vehicle will land, especially in a dense and windy atmosphere such as Earth. Instead, recent focus has been put into developing a powered landing through gimbaled thrust. This gimbaled thrust output is dependent on robust path planning and controls algorithms. Being able to …


Moving Polygon Methods For Incompressible Fluid Dynamics, Chris Chartrand Mar 2022

Moving Polygon Methods For Incompressible Fluid Dynamics, Chris Chartrand

Doctoral Dissertations

Hybrid particle-mesh numerical approaches are proposed to solve incompressible fluid flows. The methods discussed in this work consist of a collection of particles each wrapped in their own polygon mesh cell, which then move through the domain as the flow evolves. Variables such as pressure, velocity, mass, and momentum are located either on the mesh or on the particles themselves, depending on the specific algorithm described, and each will be shown to have its own advantages and disadvantages. This work explores what is required to obtain local conservation of mass, momentum, and convergence for the velocity and pressure in a …


An Accurate And Computationally Efficient Method For Battery Capacity Fade Modeling, D. M. Ajiboye, Jonathan W. Kimball, R.(Robert) G. Landers, John (T.) Park Mar 2022

An Accurate And Computationally Efficient Method For Battery Capacity Fade Modeling, D. M. Ajiboye, Jonathan W. Kimball, R.(Robert) G. Landers, John (T.) Park

Electrical and Computer Engineering Faculty Research & Creative Works

The Industry Demand for Accurate and Fast Algorithms that Model Vital Battery Parameters, E.g., State-Of-Health, State-Of-Charge, Pulse-Power Capability, is Substantial. One of the Most Critical Models is Battery Capacity Fade. the Key Challenge with Physics-Based Battery Capacity Fade Modeling is the High Numerical Cost in Solving Complex Models. in This Study, an Efficient and Fast Model is Presented to Capture Capacity Fade in Lithium-Ion Batteries. Here, the High-Order Chebyshev Spectral Method is Employed to Address the Associated Complexity with Physics-Based Capacity Fade Models. its Many Advantages, Such as Low Computational Memory, High Accuracy, Exponential Convergence, and Ease of Implementation, Allow …


Editorial For The Special Issue On Micromachines For Non-Newtonian Microfluidics, Lanju Mei, Shizhi Qian Jan 2022

Editorial For The Special Issue On Micromachines For Non-Newtonian Microfluidics, Lanju Mei, Shizhi Qian

Mechanical & Aerospace Engineering Faculty Publications

In lieu of an abstract, this is an excerpt from the first page.

Microfluidics has seen a remarkable growth over the past few decades, with its extensive applications in engineering, medicine, biology, chemistry, etc [...]


On The Implementation And Further Validation Of A Time Domain Boundary Element Method Broadband Impedance Boundary Condition, Fang Q. Hu, Douglas M. Nark Jan 2022

On The Implementation And Further Validation Of A Time Domain Boundary Element Method Broadband Impedance Boundary Condition, Fang Q. Hu, Douglas M. Nark

Mathematics & Statistics Faculty Publications

A time domain boundary integral equation with Burton-Miller reformulation is presented for acoustic scattering by surfaces with liners in a uniform mean flow. The Ingard-Myers impedance boundary condition is implemented using a broadband multipole impedance model and converted into time domain differential equations to augment the boundary integral equation. The coupled integral-differential equations are solved numerically by a March-On-in-Time (MOT) scheme. While the Ingard-Myers condition is known to support Kelvin-Helmholtz instability due to its use of a vortex sheet interface between the flow and the liner surface, it is found that by neglecting a second derivative term in the current …


Recent Analytic Development Of The Dynamic Q-Tensor Theory For Nematic Liquid Crystals, Xiang Xu Jan 2022

Recent Analytic Development Of The Dynamic Q-Tensor Theory For Nematic Liquid Crystals, Xiang Xu

Mathematics & Statistics Faculty Publications

Liquid crystals are a typical type of soft matter that are intermediate between conventional crystalline solids and isotropic fluids. The nematic phase is the simplest liquid crystal phase, and has been studied the most in the mathematical community. There are various continuum models to describe liquid crystals of nematic type, and Q-tensor theory is one among them. The aim of this paper is to give a brief review of recent PDE results regarding the Q-tensor theory in dynamic configurations.


Numerical Investigations Of 2-D Magnetic Nozzles On Pulsed Plasma Plumes, Joshua Daniel Burch Jan 2022

Numerical Investigations Of 2-D Magnetic Nozzles On Pulsed Plasma Plumes, Joshua Daniel Burch

Masters Theses

"This research presents studies of a novel type of magnetic nozzle that allows for three-dimensional (3-D) steering of a plasma plume. Numerical simulations were performed using Tech-X's USim® software to quantify the nozzle's capabilities. A2-D planar magnetic nozzle was applied to plumes of a nominal pulsed inductive plasma (PIP) source with discharge parameters similar to those of Missouri S&T's Missouri Plasmoid Experiment (MPX). Argon and xenon plumes were considered. Simulations were verified and validated through a mesh convergence study as well as comparison with available experimental data. Periodicity was achieved over the simulation run time and phase angle samples were …


Reduced-Order Dynamic Modeling And Robust Nonlinear Control Of Fluid Flow Velocity Fields, Anu Kossery Jayaprakash, William Mackunis, Vladimir Golubev, Oksana Stalnov Dec 2021

Reduced-Order Dynamic Modeling And Robust Nonlinear Control Of Fluid Flow Velocity Fields, Anu Kossery Jayaprakash, William Mackunis, Vladimir Golubev, Oksana Stalnov

Publications

A robust nonlinear control method is developed for fluid flow velocity tracking, which formally addresses the inherent challenges in practical implementation of closed-loop active flow control systems. A key challenge being addressed here is flow control design to compensate for model parameter variations that can arise from actuator perturbations. The control design is based on a detailed reduced-order model of the actuated flow dynamics, which is rigorously derived to incorporate the inherent time-varying uncertainty in the both the model parameters and the actuator dynamics. To the best of the authors’ knowledge, this is the first robust nonlinear closed-loop active flow …


Exploring Dft+U Parameter Space With A Bayesian Calibration Assisted By Markov Chain Monte Carlo Sampling, Pedram Tavadze, Reese Boucher, Guillermo Avendaño-Franco, Keenan X. Kocan, Sobhit Singh, Viviana Dovale-Farelo, Wilfredo Ibarra-Hernández, Matthew B. Johnson, David S. Mebane, Aldo H. Romero Nov 2021

Exploring Dft+U Parameter Space With A Bayesian Calibration Assisted By Markov Chain Monte Carlo Sampling, Pedram Tavadze, Reese Boucher, Guillermo Avendaño-Franco, Keenan X. Kocan, Sobhit Singh, Viviana Dovale-Farelo, Wilfredo Ibarra-Hernández, Matthew B. Johnson, David S. Mebane, Aldo H. Romero

Faculty & Staff Scholarship

The density-functional theory is widely used to predict the physical properties of materials. However, it usually fails for strongly correlated materials. A popular solution is to use the Hubbard correction to treat strongly correlated electronic states. Unfortunately, the values of the Hubbard U and J parameters are initially unknown, and they can vary from one material to another. In this semi-empirical study, we explore the U and J parameter space of a group of iron-based compounds to simultaneously improve the prediction of physical properties (volume, magnetic moment, and bandgap). We used a Bayesian calibration assisted by Markov chain Monte Carlo …