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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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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

GBOpt: Grain boundary structure optimization using Monte Carlo and evolutionary algorithms

Polycrystalline materials are made of many small crystals separated by grain boundaries (GBs), whose atomic structure strongly influences material properties. Because the structure of a GB determines its properties, the optimal structure must be known in order to determine those impacts. There are many ways of placing atoms in the GB region, but the optimal structure is defined as the one that gives the lowest value of a target property (typically energy). GB structure optimization has been successfully demonstrated using stochastic and evolutionary methods, but no reusable, community-maintained open-source workflow has been developed. GBOpt (Grain Boundary Optimization) is an open-source Python package that creates that workflow, where we have presently implemented two approaches: Markov Chain Monte Carlo, and genetic algorithm based on elite selection. We demonstrate this capability by successfully reproducing the known optimal structures of a specific GB in two materials, and point interested readers to the GitHub repository for additional examples, including optimization for different properties. Both of the implemented approaches recovered the known structures, with the genetic algorithm approach finding the optimal structure faster on average.

99 - GENERAL AND MISCELLANEOUS↗
NASA NTRS1976

An optimal structural design algorithm using optimality criteria

An algorithm for optimal design is given which incorporates several of the desirable features of both mathematical programming and optimality criteria, while avoiding some of the undesirable features. The algorithm proceeds by approaching the optimal solution through the solutions of an associated set of constrained optimal design problems. The solutions of the constrained problems are recognized at each stage through the application of optimality criteria based on energy concepts. Two examples are described in which the optimal member size and layout of a truss is predicted, given the joint locations and loads.

Taylor, J. E.↗
NASA NTRS1981

A programing system for research and applications in structural optimization

The paper describes a computer programming system designed to be used for methodology research as well as applications in structural optimization. The flexibility necessary for such diverse utilizations is achieved by combining, in a modular manner, a state-of-the-art optimization program, a production level structural analysis program, and user supplied and problem dependent interface programs. Standard utility capabilities existing in modern computer operating systems are used to integrate these programs. This approach results in flexibility of the optimization procedure organization and versatility in the formulation of contraints and design variables. Features shown in numerical examples include: (1) variability of structural layout and overall shape geometry, (2) static strength and stiffness constraints, (3) local buckling failure, and (4) vibration constraints. The paper concludes with a review of the further development trends of this programing system.

Sobieszczanski-Sobieski, J.↗
NASA NTRS1976

Alloy and structural optimization of a directionally solidified lamellar eutectic alloy

Mechanical property characterization tests of a directionally solidified Ni-20 percent Cb-2.5 percent Al-6 percent Cr cellular eutectic turbine blade alloy demonstrated excellent long time creep stability and indicated intermediate temperature transverse tensile ductility and shear strength to be somewhat low for turbine blade applications. Alloy and structural optimization significantly improves these off-axis properties with no loss of longitudinal creep strength or stability. The optimized alloy-structure combination is a carbon modified Ni-20.1 percent Cb-2.5 percent Al-6.0 percent Cr-0.06 percent C composition processed under conditions producing plane front solidification and a fully-lamellar microstructure. With current processing technology, this alloy exhibits a creep-rupture advantage of 39 C over the best available nickel base superalloy, directionally solidified MAR M200+ Hf. While improved by about 20 percent, shear strength of the optimized alloy remains well below typical superalloy values.

Sheffler, K. D.↗
NASA NTRS1972

Applications of the theory of optimal control of distributed-parameter systems to structural optimization

An extension of classical methods of optimal control theory for systems described by ordinary differential equations to distributed-parameter systems described by partial differential equations is presented. An application is given involving the minimum-mass design of a simply-supported shear plate with a fixed fundamental frequency of vibration. An optimal plate thickness distribution in analytical form is found. The case of a minimum-mass design of an elastic sandwich plate whose fundamental frequency of free vibration is fixed. Under the most general conditions, the optimization problem reduces to the solution of two simultaneous partial differential equations involving the optimal thickness distribution and the modal displacement. One equation is the uniform energy distribution expression which was found by Ashley and McIntosh for the optimal design of one-dimensional structures with frequency constraints, and by Prager and Taylor for various design criteria in one and two dimensions. The second equation requires dynamic equilibrium at the preassigned vibration frequency.

Armand, J. P.↗
NASA NTRS1981

Distributing structural optimization software between a mainframe and a minicomputer

This paper describes a distributed software system for solving large-scale structural optimization problems. Distributing the software between a mainframe computer and a minicomputer takes advantage of some of the best features available on each computer. The described software system consists of a finite element structural analysis computer program, a general purpose optimizer program, and several small user-supplied problem dependent programs. Comparison with a similar system executing entirely on the mainframe computer reveals that the distributed system costs less, uses computer resources more efficiently and improves production through faster turnaround and improved user control. The system interfaces with interactive graphics software for generating models and displaying the intermediate and final results

Rogers, J. L., Jr.↗
DOE OSTI2025

Electronic Structural Optimization of the Air Electrodes for Reversible Protonic Ceramic Electrochemical Cells via IIIA Cation Doping

Reversible protonic ceramic electrochemical cells (R-PCECs) have emerged as a novel technology for clean and efficient energy generation and storage. Improving the oxygen and proton conduction characteristics and stability of air electrodes at intermediate temperatures is crucial for achieving a high performance. Herein, we optimize the electronic structure of a state-of-the-art PrBa 0.8 Ca 0.2 Co 2 O 5+δ (PBCC) air electrode via doping IIIA cations (Al 3+ , Ga 3+ , and In 3+ ). Also, it is shown that PrBa 0.8 Ca 0.2 Co 1.9 Ga 0.10 O 5+δ (PBCCGa 0.10 ) exhibits improved oxygen reaction activity and hydration capability. Density functional theory calculations confirm that Ga doping provides the most favorable electronic structure. An R-PCEC with PBCCGa 0.10 achieves a peak power density of 2.21 W cm -2 and a current density of −4.64 A cm -2 at 1.3 V at 650 °C. Additionally, the PBCCGa 0.10 electrode performs good operational stability in FC mode (for about 100 h), EC mode (for about 100 h), and reversible cyclic testing (over 200 h) at 600 °C.

30 DIRECT ENERGY CONVERSION↗
NASA NTRS1982

Further developments in the controlled growth approach for optimal structural synthesis

It is pointed out that the use of nonlinear programming methods in conjunction with finite element and other discrete analysis techniques have provided a powerful tool in the domain of optimal structural synthesis. The present investigation is concerned with new strategies which comprise an extension to the controlled growth method considered by Hajela and Sobieski-Sobieszczanski (1981). This method proposed an approach wherein the standard nonlinear programming (NLP) methodology of working with a very large number of design variables was replaced by a sequence of smaller optimization cycles, each involving a single 'dominant' variable. The current investigation outlines some new features. Attention is given to a modified cumulative constraint representation which is defined in both the feasible and infeasible domain of the design space. Other new features are related to the evaluation of the 'effectiveness measure' on which the choice of the dominant variable and the linking strategy is based.

Hajela, P.↗
NASA NTRS1981

A programing system for research and applications in structural optimization

The flexibility necessary for such diverse utilizations is achieved by combining, in a modular manner, a state-of-the-art optimization program, a production level structural analysis program, and user supplied and problem dependent interface programs. Standard utility capabilities in modern computer operating systems are used to integrate these programs. This approach results in flexibility of the optimization procedure organization and versatility in the formulation of constraints and design variables. Features shown in numerical examples include: variability of structural layout and overall shape geometry, static strength and stiffness constraints, local buckling failure, and vibration constraints.

Sobieszczanski-Sobieski, J.↗