Design of microelectronic circuits Final report
Monte Carlo computer analysis method for yield and reliability predictions of integrated circuits
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Results for “Monte Carlo integration”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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A comparative study of Conroy and Monte Carlo methods applied to multiple quadratures and multiple scattering
An efficient numerical method of multiple quadratures, the Conroy method, is applied to the problem of computing multiple scattering contributions in the radiative transfer through realistic planetary atmospheres. A brief error analysis of the method is given and comparisons are drawn with the more familiar Monte Carlo method. Both methods are stochastic problem-solving models of a physical or mathematical process and utilize the sampling scheme for points distributed over a definite region. In the Monte Carlo scheme the sample points are distributed randomly over the integration region. In the Conroy method, the sample points are distributed systematically, such that the point distribution forms a unique, closed, symmetrical pattern which effectively fills the region of the multidimensional integration. The methods are illustrated by two simple examples: one, of multidimensional integration involving two independent variables, and the other, of computing the second order scattering contribution to the sky radiance.
Deepak, A.↗
Statistical circuit design for yield improvement in CMOS circuits
This paper addresses the statistical design of CMOS integrated circuits for improved parametric yield. The work uses the Monte Carlo technique of circuit simulation to obtain an unbiased estimation of the yield. A simple graphical analysis tool, the yield factor histogram, is presented. The yield factor histograms are generated by a new computer program called SPICENTER. Using the yield factor histograms, the most sensitive circuit parameters are noted, and their nominal values are changed to improve the yield. Two basic CMOS example circuits, one analog and one digital, are chosen and their designs are 'centered' to illustrate the use of the yield factor histograms for statistical circuit design.
Kamath, H. J.↗
Alloy Design Workbench-Surface Modeling Package Developed
NASA Glenn Research Center's Computational Materials Group has integrated a graphical user interface with in-house-developed surface modeling capabilities, with the goal of using computationally efficient atomistic simulations to aid the development of advanced aerospace materials, through the modeling of alloy surfaces, surface alloys, and segregation. The software is also ideal for modeling nanomaterials, since surface and interfacial effects can dominate material behavior and properties at this level. Through the combination of an accurate atomistic surface modeling methodology and an efficient computational engine, it is now possible to directly model these types of surface phenomenon and metallic nanostructures without a supercomputer. Fulfilling a High Operating Temperature Propulsion Components (HOTPC) project level-I milestone, a graphical user interface was created for a suite of quantum approximate atomistic materials modeling Fortran programs developed at Glenn. The resulting "Alloy Design Workbench-Surface Modeling Package" (ADW-SMP) is the combination of proven quantum approximate Bozzolo-Ferrante-Smith (BFS) algorithms (refs. 1 and 2) with a productivity-enhancing graphical front end. Written in the portable, platform independent Java programming language, the graphical user interface calls on extensively tested Fortran programs running in the background for the detailed computational tasks. Designed to run on desktop computers, the package has been deployed on PC, Mac, and SGI computer systems. The graphical user interface integrates two modes of computational materials exploration. One mode uses Monte Carlo simulations to determine lowest energy equilibrium configurations. The second approach is an interactive "what if" comparison of atomic configuration energies, designed to provide real-time insight into the underlying drivers of alloying processes.
Abel, Phillip B.↗
Electromagnetic Chirps from Neutron Star-Black Hole Mergers
We calculate the electromagnetic signal of a gamma-ray flare coming from the surface of a neutron star shortly before merger with a black hole companion. Using a new version of the Monte Carlo radiation transport code Pandurata that incorporates dynamic spacetimes, we integrate photon geodesics from the neutron star surface until they reach a distant observer or are captured by the black hole. The gamma-ray light curve is modulated by a number of relativistic effects, including Doppler beaming and gravitational lensing. Because the photons originate from the inspiraling neutron star, the light curve closely resembles the corresponding gravitational waveform: a chirp signal characterized by a steadily increasing frequency and amplitude. We propose to search for these electromagnetic chirps using matched filtering algorithms similar to those used in LIGO data analysis.
gamma-ray burst↗
Navigation Requirements Development and Performance Assessment of a Martian Ascent Vehicle
To support development of Martian Ascent Vehicles, analysis tools are needed to support the development of Guidance, Navigation, and Control requirements. This paper presents a focused approach to Navigation analysis to capture development of requirements on initial state knowledge and inertial sensor capabilities. A simulation and analysis framework was used to assess the capability of a range of sensors to operate inertially along a range of launch trajectories. The baseline Martian Ascent Vehicle was used as the input for optimizing a set of trajectories from each launch site. These trajectories were used to perform Monte Carlo analysis dispersing error sensor terms and their effects on integrated vehicle performance. Additionally, this paper provides insight into the use of optical navigation techniques to assess state determination and the potential to use observations of local extraplanetary bodies to estimate state. This paper provides an initial level of performance assessment of navigation components to support continued requirements development of a Martian Ascent Vehicle with applications to both crew and sample return missions.
Anzalone, Evan J.↗
INTEGRATION OF FLEX EQUIPMENT AND OPERATOR ACTIONS IN PLANT FORCE-ON-FORCE MODELS WITH DYNAMIC RISK ASSESSMENT
The overall operation and maintenance cost to protect nuclear power plants accounts for approximately 7% of the total cost of power generation, with labor accounting for half of this cost. In the current research, from interaction with utilities and other stakeholders, it was determined that physical security forces account for nearly 20% of the entire workforce at several nuclear power plants. Labor costs continue to rise in the U.S., so any measures to reduce the cost of operating a nuclear power plant will need to include a reduction in labor. The physical security pathway within the DOE’s Light Water Reactor Sustainability program aims to lower the cost of physical security through directed research into modeling and simulation, application of advanced sensors or deployment of advanced weapons. This report presents a modeling and simulation framework for integrating Diverse and Flexible Mitigation Capability (FLEX) portable equipment performance with Force on Force models of a plant’s physical security posture. The generic framework is described in detail, followed by a case study of modeling an adversarial attack aimed at causing a radiological release by sabotaging the plant’s power supply and its ultimate heat sink capabilities at a hypothetical nuclear power plant. Two different FLEX deployment strategies, series and parallel, are modeled with distinct timelines. The results of the adversarial attack modeled in a commercial Force on Force tool are integrated with the FLEX deployment model in INL’s dynamic modeling tool EMRALD. Monte Carlo simulation is used to model the distribution of the timeline in FLEX deployment strategies. The results demonstrate that, even in the extreme case of a successful adversarial attack, deployment of FLEX equipment can result in a significantly high likelihood of preventing radiological release. The modeling and simulation framework integrating FLEX equipment with Force on Force models enables the nuclear power plants to credit FLEX portable equipment in the plant security posture, resulting in an efficient and optimized physical security.
97 MATHEMATICS AND COMPUTING↗
Uranium integral fission product yields for a spectrally-shaped 14.1 MeV neutron source at the National Ignition Facility
This paper describes the experimental results for an energy tuning assembly created to modify the National Ignition Facility deuterium–tritium fusion neutron source into a notional thermonuclear and prompt fission neutron spectrum, which has applications in integral measurements, nuclear data benchmarks, and radiation effects on microelectronics. The Monte Carlo neutron transport utilized MCNP5 to estimate the ETA-modified fluence using the ENDF-B/VIII.0 and IRDFF-II continuous energy nuclear data libraries, and SCALE Sampler was used to estimate the systematic nuclear data covariance using ENDF-B/VII.1 and IRDFF-II in a 252-group structure. The experiment fielded eight activation foils and a highly enriched uranium sample. This provided fifteen reaction channels that were used in a forward-fit comparison to the modeled results and to unfold the neutron spectrum using STAYSL. Gamma-ray spectrometry was performed on the activation and highly enriched uranium foils, and the reduced Χ 2 between the modeled and experimental values was 1.21. The results from the STAYSL unfold, reduced Χ 2 = 1.62, indicated that the modeled neutron spectrum was achieved and the systematic nuclear data uncertainty associated with the neutron transport and activation product cross sections was representative of the experiment. Integral cumulative fission product yield data were collected for 37 mass chains with a combination of gamma-ray spectrometry and radiochemical analysis. Fission product analysis was generally in agreement with two models using a semi-empirical fit and the General Observables of Fission code, with the exception of mass chains 88, 109, 111, 112, 113, 129, 139, 142, 144, 151, and 156.
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
Neutronics Calculation Advances at Los Alamos: Manhattan Project to Monte Carlo
The history and advances of neutronics calculations at Los Alamos during the Manhattan Project through the present are reviewed. Substantial improvements to neutron diffusion methods and the invention of both the Monte Carlo neutron transport methods in 1947 and deterministic discrete ordinates Sn in 1953 were all made at Los Alamos just after the Manhattan Project. We briefly summarize early simpler and more approximate neutronics methods and then describe the need to better predict neutronics behavior through consideration of theoretical equations, models and algorithms, experimental measurements, and available computing capabilities and their limitations. This paper briefly covers key advances in deterministic methods during the Manhattan Project. These capabilities, coupled with increasing postwar defense needs and the invention of electronic computing with the Electronic Numeric Integrator and Computer, known as ENIAC, and the Mathematical Analyzer Numerical Integrator and Automatic Computer Model, known as MANIAC, led to the creation of Monte Carlo and deterministic discrete ordinates neutronics transport methods. We note the important role that the scientific comradery between the Los Alamos scientists played in the process. This paper briefly covers the early methods, algorithms, computers, and electronic and women pioneers that enabled Monte Carlo to spread to all areas of science. We focus heavily on these early developments and the subsequent creation of the MCNP® code, advances in its associated nuclear data, and its applications to problems of national defense at Los Alamos.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Shutdown dose rate analysis with the Shift Monte Carlo radiation transport code and modular verification workflow
Calculation of the shutdown dose rate is crucial for safe fusion reactor operations. The Rigorous-two-step (R2S) method is a method that requires connected neutron transport, activation, and gamma transport. Shift has integrated variance reduction with a deterministic solver Denovo, supports multiple geometry formats, and is scalable. These features make it an attractive transport solver choice for an R2S workflow. An R2S workflow for the Shift Monte Carlo code is developed and compared to the existing Oak Ridge National Laboratory Shutdown Dose Rate Code Suite (ORCS) workflow. Also, a Python framework for integrating two R2S workflows is developed to mix and match each step in the R2S workflow for improved collaboration and verification experience. In this study, results show that the Shift-Denovo R2S workflow and the ORCS workflow calculate the shutdown dose rate of the ITER Shutdown Dose Rate benchmark problem with an average relative error of 2.285%.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Bayesian Optimization Framework for Imperfect Data or Models
Conventional Bayesian optimization methods implicitly assume that the data and model being optimized are “perfect.” This assumption leads to inaccurate posterior probability distribution functions (PDFs) when applied to “imperfect” data or models. The new Bayesian optimization framework presented in this report provides a way to parameterize the effect of imperfections usually encountered in a prior PDF of generalized data or a model on the posterior PDF. The effects of imperfections are parameterized by a set of constraints imposed on the posterior expectation values of deviations between the data and the model and on their covariance matrix elements. A particular set of values for these constraints conveys an evaluator’s best estimate of the effect of imperfections on the corresponding posterior expectation values. When a prior PDF of generalized data is assumed to be normal, an expression for a posterior PDF satisfying an arbitrary set of constraints is derived analytically for linear models. An analogous iterative algorithm is given for nonlinear models. The corresponding posterior PDF should be used to estimate any posterior expectation values in the presence of imperfections parameterized by that set of constraints. A posterior PDF of a conventional Bayesian optimization method is recovered analytically when all evaluator-specified constraints are set to zero (i.e., in the absence of any imperfections). The analytical expressions derived in this report for normal PDFs and linear models were verified numerically by a Metropolis–Hastings Monte Carlo method. The methods presented herein could be applied to any kind of data or models, including differential cross-section data or integral benchmark experiments.
97 MATHEMATICS AND COMPUTING↗
Heterostructural Alloy Phase Diagram for (Cd 1-x Zn x ) 3 As 2
Alloying the topological semimetal Cd 3 As 2 with Zn 3 As 2 provides a potential route for controlling the electronic properties. We predict the alloy phase diagram from first-principles calculations, considering that both end members have a crystal structure derived from the antifluorite lattice, but with different arrangements of the unoccupied cation sites. To overcome the limitations of the regular solution approximation and to include short-range order effects, we perform Monte Carlo simulations, parameterize the temperature dependence of the mixing enthalpy ΔH m , and perform thermodynamic integration of the free energy. The resulting phase diagram exhibits features that are unique to heterostructural alloy systems and provides computational predictions of solubility limits and composition ranges that are stable against spinodal decomposition.
36 MATERIALS SCIENCE↗
CASM — A software package for first-principles based study of multicomponent crystalline solids
CASM is a software package that enables first-principles based studies of crystalline materials. It has been designed to treat coupled chemical, mechanical, vibrational, and magnetic degrees of freedom to determine ground state and finite temperature properties of crystals. The symmetry of the underlying parent crystal structure is used to enumerate perturbations of the parent crystal structure and generate derivative structures which can be input to first-principles calculations in order to explore the ground state energy landscape. CASM algorithmically constructs cluster expansions that fully couple discrete and continuous degrees of freedom, and generates highly efficient code to evaluate the cluster expansion basis functions. Widely used machine learning methods are integrated for fitting expansion coefficients to first-principle calculations. The fully parameterized cluster expansions can be combined with (kinetic) Monte Carlo methods to calculate finite temperature thermodynamic and kinetic properties. CASM Alloy Manager identifies distinct parent crystal structures in an alloy system, creating individual projects for each, and integrating the results. The integrated infrastructure facilitates the linkage between first-principles statistical mechanics predictions with higher length scale computational methods, such as phase field simulations. In conclusion, CASM projects are designed to be easy to share in repositories, to re-use, and to extend to include additional chemical species or types of degrees of freedom.
36 MATERIALS SCIENCE↗
Development of a satellite SAR image spectra and altimeter wave height data assimilation system for ERS-1
The applicability of ERS-1 wind and wave data for wave models was studied using the WAM third generation wave model and SEASAT altimeter, scatterometer and SAR data. A series of global wave hindcasts is made for the surface stress and surface wind fields by assimilation of scatterometer data for the full 96-day SEASAT and also for two wind field analyses for shorter periods by assimilation with the higher resolution ECMWF T63 model and by subjective analysis methods. It is found that wave models respond very sensitively to inconsistencies in wind field analyses and therefore provide a valuable data validation tool. Comparisons between SEASAT SAR image spectra and theoretical SAR spectra derived from the hindcast wave spectra by Monte Carlo simulations yield good overall agreement for 32 cases representing a wide variety of wave conditions. It is concluded that SAR wave imaging is sufficiently well understood to apply SAR image spectra with confidence for wave studies if supported by realistic wave models and theoretical computations of the strongly nonlinear mapping of the wave spectrum into the SAR image spectrum. A closed nonlinear integral expression for this spectral mapping relation is derived which avoids the inherent statistical errors of Monte Carlo computations and may prove to be more efficient numerically.
Hasselmann, Klaus↗
SchrödingerNet: A Universal Neural Network Solver for the Schrödinger Equation
Recent advances in machine learning have facilitated numerically accurate solution of the electronic Schrödinger equation (SE) by integrating various neural network (NN)-based wave function ansatzes with variational Monte Carlo methods. Nevertheless, such NN-based methods are all based on the Born–Oppenheimer approximation (BOA) and require computationally expensive training for each nuclear configuration. In this work, we propose a novel NN architecture, SchrödingerNet, to solve the full electronic-nuclear SE by defining a loss function designed to equalize local energies across the system. This approach is based on a translationally, rotationally and permutationally symmetry-adapted total wave function ansatz that includes both nuclear and electronic coordinates. Furthermore, this strategy not only allows for an efficient and accurate generation of a continuous potential energy surface at any geometry within the well-sampled nuclear configuration space, but also incorporates non-BOA corrections, through a single training process. Comparison with benchmarks of atomic and small molecular systems demonstrates its accuracy and efficiency.
Chemical calculations↗
Integrated Neutronics Modeling for Inertial Fusion Energy Systems: Development and Application to LD-FIRST
Lawrence Livermore National Laboratory (LLNL) is proposing a new Laser Driven Fusion Integration Research and Science Test Facility (LD-FIRST) with the goal of providing an experimental testbed for future Inertial Fusion Energy (IFE) systems. However, IFE systems require detailed and accurate multiphysics modeling to quantify material damage, thermal loading, and tritium breeding within complex chamber environments. This article presents the first step in an integrated multiphysics framework that couples meshed CAD-based geometry within Monte Carlo neutronic simulations to enable high-fidelity analysis of IFE chamber concepts, with future coupling to external codes. The neutronics workflow utilizes OpenMC and its third-party capability to use CAD-based geometries through DAGMC and tally on unstructured meshes with Libmesh to evaluate neutron transport behavior, geometric fidelity, and material performance under reactor-relevant conditions. The use of tailored tallies on unstructured meshes in this framework allows direct transfer without interpolating to CFD simulation tools. Two IFE chambers were evaluated, both conceived by LLNL: HYLIFE-II and Laser IFE (LIFE). This work produced high-fidelity conformal surface and volumetric meshes of the HYLIFE-II and LIFE chambers with mapped spatial insight into material damage, thermal loading, and tritium breeding. The HYLIFE-II model was built utilizing available resources and used as a test case to verify that the neutronics framework can handle complex geometries. The LIFE chamber CAD was provided by LLNL and was the main focus of this work. This work analyzes multiple ternary alloy breeding materials for the LIFE chamber, across different 6 Li enrichments to produce data relevant to the LD-FIRST project. This work also investigates the level of model fidelity for the LIFE chamber, and results show that inclusion of detailed first wall and coolant structures increased the predicted tritium breeding ratio (TBR) by ~30%, highlighting the sensitivity of tritium breeding and the need for a high-fidelity simulation framework for IFE chambers. These developments provide a scalable toolset for the design and optimization of next-generation IFE chambers, forming a solid foundation for future coupled multiphysics analysis.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Bug fixes / enhancements to Parallel tempering Markov chain Monte Carlo sampler (PTMCMCSampler) v3
Markov chain Monte Carlo sampler useful for a variety of problems for optimization, numerical integration, and generating draws from a probability distribution. They are often used in physical and mathematical problems, especially when it is difficult or impossible to use other approaches. This disclosure is for new bug fixes and enhancements to an existing open source library that is already in the public domain under the MIT license. https://github.com/jellis18/PTMCMCSampler
Forrer, Mark↗
Probabilistic Structural Analysis Methods (PSAM) for select space propulsion system components
This annual report summarizes the work completed during the third year of technical effort on the referenced contract. Principal developments continue to focus on the Probabilistic Finite Element Method (PFEM) which has been under development for three years. Essentially all of the linear capabilities within the PFEM code are in place. Major progress in the application or verifications phase was achieved. An EXPERT module architecture was designed and partially implemented. EXPERT is a user interface module which incorporates an expert system shell for the implementation of a rule-based interface utilizing the experience and expertise of the user community. The Fast Probability Integration (FPI) Algorithm continues to demonstrate outstanding performance characteristics for the integration of probability density functions for multiple variables. Additionally, an enhanced Monte Carlo simulation algorithm was developed and demonstrated for a variety of numerical strategies.
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