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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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Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys
Ab initio electronic-structure has remained dichotomous between achievable accuracy and length-scale. Quantum many-body (QMB) methods realize quantum accuracy but fail to scale. Density functional theory (DFT) scales favorably but remains far from quantum accuracy. We present a framework that breaks this dichotomy by use of three interconnected modules: (i) invDFT: a methodological advance in inverse DFT linking QMB methods to DFT; (ii) MLXC: a machine-learned density functional trained with invDFT data, commensurate with quantum accuracy; (iii) DFT-FE-MLXC: an adaptive higher-order spectral finite-element (FE) based DFT implementation that integrates MLXC with efficient solver strategies and HPC innovations in FE-specific dense linear algebra, mixed-precision algorithms, and asynchronous compute-communication. Furthermore, we demonstrate a paradigm shift in DFT that not only provides an accuracy commensurate with QMB methods in ground-state energies, but also attains an unprecedented performance of 659.7 PFLOPS (43.1% peak FP64 performance) on 619,124 electrons using 8,000 GPU nodes of Frontier supercomputer.
An Initial Assessment of the Creep-Rupture Strengths for Weldments with Alloy 800H Base Metal and Alloy 617 Filler Metal
The expected minimum stress-to-rupture of the weld is a function of the stress rupture factor (R) and the expected minimum stress-to-rupture (Sr) of the base metal.
Microstructural Responses of Alloy 625 and Alloy 625 Plus Under Ion and Proton Irradiations
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Synergetic effects of solute and strain in biocompatible Zn-based and Mg-based alloys
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Phase transformation assisted twinning in a face-centered-cubic FeCrNiCoAl high entropy alloy
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Tunability of martensitic transformation in Mg-Sc shape memory alloys: A DFT study
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Heterogeneity and inelasticity of deformation in a notched martensitic NiTi shape memory alloy specimen
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In-situ high energy X-ray diffraction study of the elastic response of a metastable β-titanium alloy
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H-phase precipitation and its effects on martensitic transformation in NiTi-Hf high-temperature shape memory alloys
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Ultra-fine-grained and gradient FeCrAl alloys with outstanding work hardening capability
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Thermodynamics and design of nanocrystalline alloys using grain boundary segregation spectra
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Atomic origin of CO2-promoted oxidation dynamics of chromia-forming alloys
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Non-linear temperature dependences of pseudoelastic stress and stress hysteresis of a nanocrystalline Ni47Ti50Fe3 alloy
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