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At least 487 records · Page 27

Scheduling Nonconsumable Resources

Users manual describes computer program SWITCH that schedules use of resources - by appliances switched on and off and use resources while they are on. Plans schedules according to predetermined goals; revises schedules when new goals imposed. Program works by depth-first searching with strict chronological back-tracking. Proceeds to evaluate alternatives as necessary, sometimes interacting with user.

Porta, Harry J.↗

MISR Instrument Data Visualization

The MISR Interactive eXplorer (MINX) software functions both as a general-purpose tool to visualize Multiangle Imaging SpectroRadiometer (MISR) instrument data, and as a specialized tool to analyze properties of smoke, dust, and volcanic plumes. It includes high-level options to create map views of MISR orbit locations; scrollable, single-camera RGB (red-greenblue) images of MISR level 1B2 (L1B2) radiance data; and animations of the nine MISR camera images that provide a 3D perspective of the scenes that MISR has acquired. NASA Tech Briefs, September 2008 55 The plume height capability provides an accurate estimate of the injection height of plumes that is needed by air quality and climate modelers. MISR provides global high-quality stereo height information, and this program uses that information to perform detailed height retrievals of aerosol plumes. Users can interactively digitize smoke, dust, or volcanic plumes and automatically retrieve heights and winds, and can also archive MISR albedos and aerosol properties, as well as fire power and brightness temperatures associated with smoke plumes derived from Moderate Resolution Imaging Spectroradiometer (MODIS) data. Some of the specialized options in MINX enable the user to do other tasks. Users can display plots of top-of-atmosphere bidirectional reflectance factors (BRFs) versus camera-angle for selected pixels. Images and animations can be saved to disk in various formats. Also, users can apply a geometric registration correction to warp camera images when the standard processing correction is inadequate. It is possible to difference the images of two MISR orbits that share a path (identical ground track), as well as to construct pseudo-color images by assigning different combinations of MISR channels (angle or spectral band) to the RGB display channels. This software is an interactive application written in IDL and compiled into an IDL Virtual Machine (VM) ".sav" file.

Nelson, David↗

Three-dimensional user interfaces for scientific visualization

The main goal of this project is to develop novel and productive user interface techniques for creating and managing visualizations of computational fluid dynamics (CFD) datasets. We have implemented an application framework in which we can visualize computational fluid dynamics user interfaces. This UI technology allows users to interactively place visualization probes in a dataset and modify some of their parameters. We have also implemented a time-critical scheduling system which strives to maintain a constant frame-rate regardless of the number of visualization techniques. In the past year, we have published parts of this research at two conferences, the research annotation system at Visualization 1994, and the 3D user interface at UIST 1994. The real-time scheduling system has been submitted to SIGGRAPH 1995 conference. Copies of these documents are included with this report.

Vandam, Andries↗

Air Traffic Management-eXploration Testbed for Urban Air Mobility Research and Development

The presentation will describe the architecture, current capabilities and some future enhancements of the testbed that is being developed at the National Aeronautics and Space Administration (NASA) to enable benefit, impact, safety and cost assessments for accelerating the deployment of air traffic management concept and technologies in the national airspace system. The testbed will support analysis of operational feasibility of urban air mobility operations, a part of NASA's Air Traffic Management eXploration project, and provide the data needed by regulatory agencies charged with public safety. Introduction of concepts and technologies, especially new concepts and technologies, is difficult and often takes decades because of the inability to assess the operational impact of the interaction between the proposed concept and technology and operationally deployed systems in terms of system-wide safety, traffic flow efficiency, roles and workload of controllers and traffic managers, and impact on airlines and other operators. To overcome these limitations, the testbed is developing infrastructure to enable mathematical modeling, human-in-the-loop evaluations and testing with operational systems in a simulated environment. In addition to the difficulty of establishing communications between geographically distributed systems, downloading/installing software, and management of startup, error-handling and shutdown, a major impediment for conducting simulations and human-in-the-loop testing with operational systems is the tedious manual scenario generation process. Several of these difficulties have been addressed in the current state of the testbed. The testbed can be described in terms of the following elements (1) web-based frontend and backend, (2) Testbed Builder, (3) Data Distribution Service, (4) Component Library, (5) Simulation Management, and (6) Scenario Generation. The web-based frontend and backend enable the user to interact with the testbed for tasks such as composing a simulation, running a simulation and retrieving output data. The Testbed Builder application launched from the web frontend is a graphical user interface for the user to drag-and-drop and connect predefined blocks for composing a simulation/scenario generation task. The Builder writes a set of instructions for Simulation Management based on the links between the blocks and the block properties such as the component (executable) associated with a particular block. Management of the distributed simulation is accomplished by Execution and Component Managers. Execution Manager interprets the instructions provided by the Builder to instruct the Component Managers to download components from the Component Library to specified computers and to start them up. Once started, the components communicate with each other by publishing messages and subscribing to messages that are delivered by the Data Distribution Service. The Scenario Generation capability can be used for creating traffic scenarios for Multi-Aircraft Control System, which has been used extensively at NASA for human-in-the-loop-based concept evaluations. The presentation will provide a testbed enabled example scenario of Multi-Aircraft Control System based simulation in which the urban air mobility pilot using the conflict detection and resolution system would interact with the air traffic controllers for resolving conflicts with other aircraft during terminal area operations.

Testbed↗

Air Traffic Management-eXploration Testbed for Urban Air Mobility Research and Development

The presentation will describe the architecture, current capabilities and some future enhancements of the testbed that is being developed at the National Aeronautics and Space Administration (NASA) to enable benefit, impact, safety and cost assessments for accelerating the deployment of air traffic management concept and technologies in the national airspace system. The testbed will support analysis of operational feasibility of urban air mobility operations, a part of NASA's Air Traffic Management eXploration project, and provide the data needed by regulatory agencies charged with public safety. Introduction of concepts and technologies, especially new concepts and technologies, is difficult and often takes decades because of the inability to assess the operational impact of the interaction between the proposed concept and technology and operationally deployed systems in terms of system-wide safety, traffic flow efficiency, roles and workload of controllers and traffic managers, and impact on airlines and other operators. To overcome these limitations, the testbed is developing infrastructure to enable mathematical modeling, human-in-the-loop evaluations and testing with operational systems in a simulated environment. In addition to the difficulty of establishing communications between geographically distributed systems, downloading/installing software, and management of startup, error-handling and shutdown, a major impediment for conducting simulations and human-in-the-loop testing with operational systems is the tedious manual scenario generation process. Several of these difficulties have been addressed in the current state of the testbed. The testbed can be described in terms of the following elements- (1) web-based frontend and backend, (2) Testbed Builder, (3) Data Distribution Service, (4) Component Library, (5) Simulation Management, and (6) Scenario Generation. The web-based frontend and backend enable the user to interact with the testbed for tasks such as composing a simulation, running a simulation and retrieving output data. The Testbed Builder application launched from the web frontend is a graphical user interface for the user to drag-and-drop and connect predefined blocks for composing a simulation/scenario generation task. The Builder writes a set of instructions for Simulation Management based on the links between the blocks and the block properties such as the component (executable) associated with a particular block. Management of the distributed simulation is accomplished by Execution and Component Managers. Execution Manager interprets the instructions provided by the Builder to instruct the Component Managers to download components from the Component Library to specified computers and to start them up. Once started, the components communicate with each other by publishing messages and subscribing to messages that are delivered by the Data Distribution Service. The Scenario Generation capability can be used for creating traffic scenarios for Multi-Aircraft Control System, which has been used extensively at NASA for human-in-the-loop-based concept evaluations. The presentation will provide a testbed enabled example scenario of Multi-Aircraft Control System based simulation in which the urban air mobility pilot using the conflict detection and resolution system would interact with the air traffic controllers for resolving conflicts with other aircraft during terminal area operations.

Simulation↗

Decayheatml

This code is designed to predict and analyze the decay heat generated in molten salt reactors (MSRs) using a hybrid approach that combines machine learning and segmented polynomial fitting. The accurate prediction of decay heat is essential for reactor safety and the optimization of spent fuel storage. The code operates through several key components: 1) Data Architecture: It incorporates a modular data architecture that handles various MSR-specific operational parameters such as power density, humidity content, and air ingress. These parameters are sampled using Sobol sequences to ensure comprehensive coverage of operational uncertainties. 2) Machine Learning Framework: The code employs a diverse set of machine learning models, including polynomial regression, decision trees, random forests, gradient boosting, support vector regression, k-nearest neighbors, multi-layer perceptrons, and symbolic regression. These models are trained to predict decay heat over a wide temporal range, from immediate shutdown up to 10,000 years. 3) Region-Optimized Training: The temporal domain is divided into multiple regions, each modeled separately to capture distinct decay heat characteristics across different time scales. This approach significantly improves the accuracy and interpretability of predictions. 4) Segmented Polynomial Interpretation (SPI): The SPI method translates machine learning predictions into piecewise polynomial equations. These equations are physically interpretable and can be directly integrated into existing engineering workflows and safety analyses. 5) Front-End Interfaces: The code includes both a Jupyter notebook interface for research development and a Streamlit web application for operational deployment. These interfaces allow users to interactively explore decay heat predictions, adjust operational parameters, and visualize results in real-time. 6) Applications: The framework supports various applications, including safety system validation and spent fuel container optimization. It enables real-time evaluation of worst-case decay heat scenarios, informing the design of passive safety systems and optimizing container designs for long-term storage. Overall, this code provides a robust, accurate, and user-friendly tool for predicting decay heat in MSRs, enhancing reactor safety, and optimizing spent fuel management.

Retamales, Mauricio Eduardo Tano [Idaho National L↗

psst: An open-source power system simulation toolbox in Python

This paper is an overview of Power System Simulation Toolbox (psst). psst is an open-source Python application for the simulation and analysis of power system models. psst simulates the wholesale market operation by solving a DC Optimal Power Flow (DCOPF), Security Constrained Unit Commitment (SCUC) and a Security Constrained Economic Dispatch (SCED). psst also includes models for the various entities in a power system such as Generator Companies (GenCos), Load Serving Entities (LSEs) and an Independent System Operator (ISO). psst features an open modular object oriented architecture that will make it useful for researchers to customize, expand, experiment beyond solving traditional problems. psst also includes a web based Graphical User Interface (GUI) that allows for user friendly interaction and for implementation on remote High Performance Computing (HPCs) clusters for parallelized operations. This paper also provides an illustrative application of psst and benchmarks with standard IEEE test cases to show the advanced features and the performance of toolbox.

97 MATHEMATICS AND COMPUTING↗

Analysis in Motion Initiative – Human Machine Intelligence

As computers and machines become more pervasive in our everyday lives, we are looking for ways for humans and machines to work more intelligently together. How can we help machines understand their users so the team can do smarter things together? The Analysis in Motion Initiative is advancing the science of human machine intelligence — creating human-machine teams that work better together to make correct, useful, and timely interpretations of data.

97 MATHEMATICS AND COMPUTING↗

Determining the Probability of Violating Upper-Level Wind Constraints for the Launch of Minuteman III Ballistic Missiles at Vandenberg Air Force Base

The 30th Operational Support Squadron Weather Flight (30 OSSWF) provides comprehensive weather services to the space program at Vandenberg Air Force Base (VAFB) in California. One of their responsibilities is to monitor upper-level winds to ensure safe launch operations of the Minuteman Ill ballistic missile. The 30 OSSWF tasked the Applied Meteorology Unit (AMU) to analyze VAFB sounding data with the goal of determining the probability of violating (PoV) their upper-level thresholds for wind speed and shear constraints specific to this launch vehicle, and to develop a tool that will calculate the PoV of each constraint on the day of launch. In order to calculate the probability of exceeding each constraint, the AMU collected and analyzed historical data from VAFB. The historical sounding data were retrieved from the National Oceanic and Atmospheric Administration Earth System Research Laboratory archive for the years 1994-2011 and then stratified into four sub-seasons: January-March, April-June, July-September, and October-December. The AMU determined the theoretical distributions that best fit the maximum wind speed and maximum wind shear datasets and applied this information when calculating the averages and standard deviations needed for the historical and real-time PoV calculations. In addition, the AMU included forecast sounding data from the Rapid Refresh model. This information provides further insight for the launch weather officers (LWOs) when determining if a wind constraint violation will occur over the next few hours on the day of launch. The AMU developed an interactive graphical user interface (GUI) in Microsoft Excel using Visual Basic for Applications. The GUI displays the critical sounding data easily and quickly for LWOs on day of launch. This tool will replace the existing one used by the 30 OSSWF, assist the LWOs in determining the probability of exceeding specific wind threshold values, and help to improve the overall upper winds forecast for the launch customer. This presentation will describe how the AMU calculated the historical and real-time PoV values for the specific upper-level wind launch constraints and outline the development of the interactive GUI display.

Shafer, Jaclyn A.↗

FastScript3D - A Companion to Java 3D

FastScript3D is a computer program, written in the Java 3D(TM) programming language, that establishes an alternative language that helps users who lack expertise in Java 3D to use Java 3D for constructing three-dimensional (3D)-appearing graphics. The FastScript3D language provides a set of simple, intuitive, one-line text-string commands for creating, controlling, and animating 3D models. The first word in a string is the name of a command; the rest of the string contains the data arguments for the command. The commands can also be used as an aid to learning Java 3D. Developers can extend the language by adding custom text-string commands. The commands can define new 3D objects or load representations of 3D objects from files in formats compatible with such other software systems as X3D. The text strings can be easily integrated into other languages. FastScript3D facilitates communication between scripting languages [which enable programming of hyper-text markup language (HTML) documents to interact with users] and Java 3D. The FastScript3D language can be extended and customized on both the scripting side and the Java 3D side.

Koenig, Patti↗

User's Manual for the Naval Interactive Data Analysis System-Climatologies (NIDAS-C), Version 2.0

This technical note provides the user's manual for the NIDAS-C system developed for the naval oceanographic office. NIDAS-C operates using numerous oceanographic data categories stored in an installed version of the Naval Environmental Operational Nowcast System (NEONS), a relational database management system (rdbms) which employs the ORACLE proprietary rdbms engine. Data management, configuration, and control functions for the supporting rdbms are performed externally. NIDAS-C stores and retrieves data to/from the rdbms but exercises no direct internal control over the rdbms or its configuration. Data is also ingested into the rdbms, for use by NIDAS-C, by external data acquisition processes. The data categories employed by NIDAS-C are as follows: Bathymetry - ocean depth at

USER M ANUALS↗

Using Digital and Web-Based Platforms to Enhance Nuclear Power Plant Knowledge Transfer - 20203

As the workforce ages, the loss of experienced personnel can result in a loss of important knowledge. Updating Electric Power Research Institute (EPRI) research and guidance with the latest technology developments and operating experience is an important method to transfer knowledge between the retiring and incoming workforce. Studies suggest that the incoming workforce is accustomed to using digital and/or internet-based platforms to find information and may have a higher comfort with these types of platforms than they have with static, written reports. Additionally, the ease and speed of updating and delivering content through digital formats may offer an effective method for knowledge transfer and combining information from multiple reports into a single access point. EPRI has recently produced an online Decommissioning Hub available to members and is working on replicating the effort in the area of radioactive waste management called the Radwaste Web References. EPRI has extensive guidance in both disciplines. The Decommissioning Hub uses a wiki format to provide a platform that allows for both the updating of that guidance resulting from new research and new operating experiences, and combining related topical information from multiple reports. It also allows users to access the information based on key words and topical searches, and can be a tool for users to input experience to share with others. The Decommissioning Hub is accessed via a web-based portal and includes topical pages; experience summaries; a question and answer capability; and a smart search function of all EPRI decommissioning reports. Use of a wiki format allows users to input new experiences or modify existing experience summaries to add additional detail. EPRI moderates all content. The experience data base has been initially populated with information available in published EPRI reports and unpublished information currently available within EPRI. Moving forward, population of the database will continue with information available within the open literature, new information developed from current decommissioning projects, and user inputs. The web site became active in late 2017, and a major update will be issued in early 2020. Larger scale updates are planned biannually, and smaller-scale updates will occur continuously. Capturing and applying lessons learned from industry experiences is a hallmark of the global nuclear industry. This is even more important in the decommissioning technology area since very few plant staff have relevant experience and thus there is a steep learning curve. Moreover, decommissioning involves a number of complex, non-routine and specialized tasks. The web-accessible and searchable experience database provides an easy-to-use resource for capturing and disseminating practical experiences from completed and ongoing decommissioning projects. The EPRI Radwaste Web References will build upon the philosophy and objectives of the Radwaste Desk References that were published in the 1990's. The purpose of the original Radwaste Desk References was to provide nuclear power plant professionals with a how-to manual for managing radioactive waste. The Radwaste Web References will adopt this original purpose and will be a wiki type web site that provide fundamental practical and theoretical information, operating experience (OE), and information about advanced technologies and methods. As much as practicable, features that allow for interaction between users to share OE, best practices, and benchmarking will be added. Where they exist and are appropriate, the various EPRI Guidelines documents on radwaste topics will be updated and incorporated into the Radwaste Web References. The first Radwaste Web Reference will be on Low Level Waste Characterization and will build upon the EPRI Low Level Waste Characterization Guidelines (EPRI Report TR-107201, 1996) and will be available in 2020. The next Radwaste Web Reference will be on the topic of liquid radioactive waste processing and management, tentatively set for unveiling in 2021. This paper summarizes the EPRI's previous experiences with web-based platforms and future plans in this area. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Biositing Webtool, v1

The webtool displays the following types of data: Wastewater treatment plants (WWTP) with anaerobic digestion Facilities with anaerobic digestion onsite other than WWTP Combustion plants. Manure locations. Manure (non points) Municipal solid waste locations Crop locations Processor residue (non points) District energy systems Mixed use developments (non points) Process heating and cooling locations Basic Usage Users can interact with the map in the following ways: Select the year of the analysis from a drop-down menu. Set the background layer as biomass availability or thermal consumption density from a drop-down menu. Select whether the facility of interest is an Anaerobic Digestion or a Therochemical facility from a drop-down menu. This filters the biomass data by moisture and only shows the relevant portions based on the facility selection. Select from a drop-down menu whether the biomass amounts will be shown as gross amounts or technical amounts. Set the radius for the search buffer in which the analysis will be performed. Click on any point data on the map to get more information. Click on the map, to given the signal of the query point location, from where the algorithmic process is going to initiate. This will show the available biomass locations and amounts that fall within the predefined buffer zone. Download the data in a csv format for the entire county or the selected biomass that is inside the predefined buffer. Report whether there are errors in the data to us and we will work to the best of our abilities to confirm and fix any issues. The outputs of the algorithmic process are going to appear on the screen after the computation is done. The outputs consist of the locations of all available biomass that are within the buffer zone from the clicked location. By clicking on any point the user can get more information on the nature and amounts of the biomass.

Scown, Corinne↗

Accelerating Low-Income Financing and Transactions (LIFT) for Solar Access Everywhere (Final Technical Report)

The Accelerating Low-Income Financing and Transactions (LIFT) for Solar Access Everywhere project’s goal was to expand Low-to-Moderate Income (LMI) solar access for homeowners and renters. The LIFT project researched and gathered data on 453 LMI community solar project across the country. Following three years of research, the project delivered three groundbreaking research papers in June 2022, focused on 1) customer experience, 2) the growth of community solar programs, and 3) project-level financial best practices for serving LMI communities. These were followed by a user-friendly web-based Toolkit allowing users to interact with project data and key findings in November 2022. The customer experience research examined community solar subscribers’ primary motivations to join and remain satisfied with projects. Our research identified 453 projects across the country that dedicated some portion of the system capacity to LMI households. Seventeen of these projects participated in the LIFT customer experience research, allowing the project team to survey their customers and gain insight into how LMI subscribers feel about community solar and the programs that serve them. Subscribers in our sample indicated that the most critical issue that motivated them to participate in their program, however, was not savings but helping the environment. This was true for both LMI and non-LMI subscribers. Helping the environment was also the most important issue for LMI subscribers to measure how well their program was working for them. LIFT also explored how rapidly community solar has grown since its inception in 2006, publishing results in the Growth of U.S. Community Solar Serving LMI Households report. The results showed that community solar projects serving LMI households are one of the fastest growing segments of the solar industry. The report identifies and recommends ways developers should overcome real or perceived risks to LMI customer acquisition and subscriber management. Through the analysis of community solar project finance research, LIFT showed that most community solar projects serving LMI households are financed in the same ways mainstream community solar projects are financed. The value stacks and financial returns are no different, although LMI inclusion and participation rate varied across programs in our sample, ranging from between 10% and 100%. Based on the findings from the LIFT research, the team built a web-based user-friendly Toolkit, consisting of case studies, project finance best practices, and several tools built around the national dataset of 453 community solar projects that serve LMI households. These allow users to engage with the dataset in multiple ways; to explore the landscape of LMI community solar in the U.S., and to design community solar projects to optimize LMI inclusion, equity, and savings levels. The Toolkit also includes a library of LIFT-generated and LIFT-curated resources for users to learn more about how to best serve LMI communities through community solar. LIFT officially published the Toolkit on October 31, 2022, followed by a launch event (public webinar) on November 17, 2022. The core LIFT partners continue to engage in outreach and dissemination efforts to promote the LIFT Toolkit and research publications. Our driving motivation is to continue enabling solar developers to leverage the findings of this three-year research effort. By implication, the LIFT Toolkit is designed for use by utilities, energy service providers, and financiers or investors as a learning and decision-making tool to rapidly scale project models that optimize LMI inclusion and maximize real household savings.

14 SOLAR ENERGY↗

Research and Development for an Operational Information Ecology: The User-System Interface Agent Project

The User System Interface Agent (USIA) is a special type of software agent which acts as the "middle man" between a human user and an information processing environment. USIA consists of a group of cooperating agents which are responsible for assisting users in obtaining information processing services intuitively and efficiently. Some of the main features of USIA include: (1) multiple interaction modes and (2) user-specific and stereotype modeling and adaptation. This prototype system provides us with a development platform towards the realization of an operational information ecology. In the first phase of this project we focus on the design and implementation of prototype system of the User-System Interface Agent (USIA). The second face of USIA allows user interaction via a restricted query language as well as through a taxonomy of windows. In third phase the USIA system architecture was revised.

Srivastava, Sadanand↗

Visual‐Analytics Bridge Complexity and Accessibility for Robust Urban Water Planning

Urban water resources planning is complicated by unprecedented uncertainty in supply and demand. Real‐world planning often simplifies the full range of uncertainty faced by a system into a limited set of deterministic scenarios to enhance accessibility for decision‐makers and the public. However, overlooking uncertainty can expose the system to failures. On the other end of the spectrum, academically developed tools for scenario analysis rigorously quantify the combined effects of multiple sources of uncertainty, but the practical application of these models is limited by the challenges of information visualization and communication of results. In short, municipal water supply planners lack access to planning frameworks that effectively integrate a rigorous treatment of uncertainty with accessible, user‐friendly visual and interactive tools to enhance user accessibility. In this work, we fill this gap by proposing Visual‐Robust Decision Making, and demonstrate an application for the city of Santa Barbara (SB), CA. Santa Barbara faces multiple uncertainties from pending state and federal regulations to changing hydrology and water demand. The city seeks to increase its water portfolio robustness by expanding its seawater desalination plant, but must decide how much capacity to add. We introduce computational tools that assess uncertainty across nine uncertain drivers identified with the help of water planners in SB. To allow public participation in the desalination expansion decision, we develop interactive visual‐analytics to aid decision‐makers and stakeholders in navigating complex scenario analysis outcomes. Our results quantify the tradeoffs between increased capacity and system robustness and aim to enhance participation and uncertainty characterization of urban water planning efforts.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Falcon: Visual analysis of large, irregularly sampled, and multivariate time series data in additive manufacturing

Flexible visual analysis of long, high-resolution, and irregularly sampled time series data from multiple sensor streams is a challenge in several domains. In the field of additive manufacturing, this capability is critical for realizing the full potential of large-scale 3D printers. Here, we propose a visual analytics approach that helps additive manufacturing researchers acquire a deep understanding of patterns in log and imagery data collected by 3D printers. Our specific goals include discovering patterns related to defects and system performance issues, optimizing build configurations to avoid defects, and increasing production efficiency. We introduce Falcon, a new visual analytics system that allows users to interactively explore large, time-oriented data sets from multiple linked perspectives. Falcon provides overviews, detailed views, and unique segmented time series visualizations, all with adjustable scale options. To illustrate the effectiveness of Falcon at providing thorough and efficient knowledge discovery, we present a practical case study involving experts in additive manufacturing and data from a large-scale 3D printer. The techniques described are applicable to the analysis of any quantitative time series, though the focus of this paper is on additive manufacturing.

97 MATHEMATICS AND COMPUTING↗

VTAnDeM: A python toolkit for simultaneously visualizing phase stability, defect energetics, and carrier concentrations of materials

Phase stability, defect formation energies, and carrier concentrations are closely interrelated features of semiconductors. Due to their joint dependence on the multidimensional chemical potential space, it is challenging to quantitatively establish patterns between these quantities in a given semiconductor, especially when the semiconductor is comprised of multiple elements. To enable synchronous visualization and analysis of these complementary material properties and their interdependence, we developed the Visualization Toolkit for Analyzing Defects in Materials (VTAnDeM). This python-based toolkit allows users to interactively explore how defect formation energies and carrier concentrations vary across the composition and chemical potential spaces of multicomponent semiconductors. Here, we illustrate the computational workflow that employs VTAnDeM as a post-processing tool for first-principles calculations and describe the data organization and theory underlying the visualization scheme. Furthermore, we believe that this software will serve as a useful tool for simultaneously visualizing the often complex and non-intuitive chemical potential – defect – carrier concentration phase space of semiconductors.

36 MATERIALS SCIENCE↗