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DOE OSTI2017

Pressure effects in the itinerant antiferromagnetic metal TiAu

Here, we report the pressure dependence of the Néel temperature T N up to P ≈ 27 GPa for the recently discovered itinerant antiferromagnet (IAFM) TiAu. The T N (P) phase boundary exhibits unconventional behavior in which the Néel temperature is enhanced from T N ≈ 33 K at ambient pressure to a maximum of T N ≈ 35 K occurring at P ≈ 5.5 GPa. Upon a further increase in pressure, T N is monotonically suppressed to ~22 K at P ≈ 27 GPa. We also find a crossover in the temperature dependence of the electrical resistivity ρ in the antiferromagnetic (AFM) phase that is coincident with the peak in T N (P), such that the temperature dependence of ρ = ρ 0 + A n T n changes from n≈3 during the enhancement of T N to n ≈ 2 during the suppression of T N . Based on an extrapolation of the T N (P) data to a possible pressure-induced quantum critical point, we estimate the critical pressure to be P c ≈ 45 GPa.

36 MATERIALS SCIENCE↗

DOE OSTI2013

The material dependence of temperature measurement resolution in thermal scanning electron microscopy

Thermal scanning electron microscopy is a recently developed temperature mapping technique based on thermal diffuse scattering in electron backscatter diffraction in a scanning electron microscope. It provides nano-scale and non-contact temperature mapping capabilities. Due to the specific temperature sensitive mechanism inherent to this technique, the temperature resolution is highly material dependent. A thorough investigation of what material properties affect the temperature resolution is important for realizing the inherent temperature resolution limit for each material. In this paper, three material dependent parameters-the Debye-Waller B-factor temperature sensitivity, backscatter yield, and lattice constant-are shown to control the temperature resolution.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Formulation of the Rice-Walsh equation of state based on Shock Hugoniot data for porous metals

The dimensionless material parameter R introduced by Wu and Jing into the Rice-Walsh equation of state (EOS) has been deduced from the LASL shock Hugoniot data for porous Al and Cu. It was found that the parameter R/p decays smoothly with shock pressure p and displays small experimental scatter in the high pressure region. This finding led to the conclusion that the parameter has only a weak temperature dependence and is well approximated by a function of pressure alone, and the Grüneisen parameter should be temperature dependent under compression. The thermodynamic formulation of the Rice-Walsh EOS for Al and Cu was realized using the empirically determined function R(p) for each material and their known shock Hugoniot. It was then possible to reproduce porous shock Hugoniot for these metals. For most degrees of porosity, agreement between the porous data and the calculated Hugoniots using the empirical function described was very good. However, slight discrepancies were seen for Hugoniots with very high porosity. Two new thermal variables were introduced after further analysis, which enabled the calculation of the cold compression curve for these metals. The Grüneisen parameters along full-density and porous Hugoniot curve were calculated using a thermodynamic identity connecting R and the Grüneisen parameter. It was shown that the Grüneisen parameter is strongly temperature dependent. The present analysis suggested that the Rice-Walsh type EOS is a preferable choice for the analysis with its simple form, pressure-dependent empirical Wu-Jing parameter, and its compatibility with porous shock data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Digital image correlation and infrared thermography data for seven unique geometries of 304L stainless steel

Material Testing 2.0 (MT2.0) is a paradigm that advocates for the use of rich, full-field data, such as from digital image correlation and infrared thermography, for material identification. By employing heterogeneous, multi-axial data in conjunction with sophisticated inverse calibration techniques such as finite element model updating and the virtual fields method, MT2.0 aims to reduce the number of specimens needed for material identification and to increase confidence in the calibration results. To support continued development, improvement, and validation of such inverse methods—specifically for rate-dependent, temperature-dependent, and anisotropic metal plasticity models—we provide here a thorough experimental data set for 304L stainless steel sheet metal. The data set includes full-field displacement, strain, and temperature data for seven unique specimen geometries tested at different strain rates and in different material orientations. Commensurate extensometer strain data from tensile dog bones is provided as well for comparison. We believe this complete data set will be a valuable contribution to the experimental and computational mechanics communities, supporting continued advances in material identification methods.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Molecular understanding of new-particle formation from α-pinene between -50 and +25 °C

Abstract. Highly oxygenated organic molecules (HOMs) contribute substantially to the formation and growth of atmospheric aerosol particles, which affect air quality, human health and Earth's climate. HOMs are formed by rapid, gas-phase autoxidation of volatile organic compounds (VOCs) such as α-pinene, the most abundant monoterpene in the atmosphere. Due to their abundance and low volatility, HOMs can play an important role in new-particle formation (NPF) and the early growth of atmospheric aerosols, even without any further assistance of other low-volatility compounds such as sulfuric acid. Both the autoxidation reaction forming HOMs and their NPF rates are expected to be strongly dependent on temperature. However, experimental data on both effects are limited. Dedicated experiments were performed at the CLOUD (Cosmics Leaving OUtdoor Droplets) chamber at CERN to address this question. In this study, we show that a decrease in temperature (from +25 to -50°C) results in a reduced HOM yield and reduced oxidation state of the products, whereas the NPF rates (J1.7 nm) increase substantially. Measurements with two different chemical ionization mass spectrometers (using nitrate and protonated water as reagent ion, respectively) provide the molecular composition of the gaseous oxidation products, and a two-dimensional volatility basis set (2D VBS) model provides their volatility distribution. The HOM yield decreases with temperature from 6.2 % at 25°C to 0.7 % at -50°C. However, there is a strong reduction of the saturation vapor pressure of each oxidation state as the temperature is reduced. Overall, the reduction in volatility with temperature leads to an increase in the nucleation rates by up to 3 orders of magnitude at -50°C compared with 25°C. In addition, the enhancement of the nucleation rates by ions decreases with decreasing temperature, since the neutral molecular clusters have increased stability against evaporation. The resulting data quantify how the interplay between the temperature-dependent oxidation pathways and the associated vapor pressures affect biogenic NPF at the molecular level. Our measurements, therefore, improve our understanding of pure biogenic NPF for a wide range of tropospheric temperatures and precursor concentrations.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1982

An investigation of the kinetics of hydrogen chemisorption on iron metal surfaces

The isothermal kinetics of H2, H2S, and O2 chemisorption onto epitaxially grown (III) oriented Fe films were studied. The measurements were made using the techniques of chemisorption induced resistance change and Auger electron spectroscopy (for adsorbed sulfur and oxygen). Also the origin of the chemisorption induced resistance change for these systems and its applicability to kinetic measurements were established. The chemisorption kinetics were interpreted as dissociative chemisorption via an adsorbed molecular species. The applicable rate constants were established. In none of the studies were the rate constants observed to be coverage dependent. By comparing the temperature dependence of the rate constants with absolute rate theory, the binding energies and activation energies of all the kinetic processes were obtained for the H2/Fe system. The initial sticking coefficient was pressure dependent for both the H2/Fe and H2S/Fe systems. This results from the step between the adsorbed molecular state and the dissociated chemisorbed state being the rate limiting step for absorption at certain pressures and temperatures. Estimates were obtained for the temperature dependence of the rate constants for the O2/Fe system.

Shanabarger, M. R.↗

DOE OSTI2019

Comparative Study of the Nernst–Ettingshausen Coefficient in the Normal Phase in the Y{sub 1 –} {sub x}Pr{sub x}Ba{sub 2}Cu{sub 3}O{sub y} and Y{sub 0.85 –} {sub x}Pr{sub x}Ca{sub 0.15}Ba{sub 2}Cu{sub 3}O{sub y} Systems

The results of the comparative study of the modification of the temperature dependences of the Nernst–Ettingshausen coefficient Q in the normal phase of two series of the samples of the Y{sub 1 –} {sub x}Pr{sub x}Ba{sub 2}Cu{sub 3}O{sub y} and Y{sub 0.85 –} {sub x}Pr{sub x}Ca{sub 0.15}Ba{sub 2}Cu{sub 3}O{sub y} compositions due to praseodymium doping are presented. The specific features of dependences Q(T) and Q{sub 300 K}(T) appeared as additional calcium ions exist in the YBa{sub 2}Cu{sub 3}O{sub y} lattice have been revealed and analyzed. It is shown that dependences Q(T) and the temperature dependences of the thermopower coefficient obtained for the same samples previously are completely described in terms of the narrow-band model for both systems under study. The charge carrier mobilities and the degrees of asymmetry of the dispersion law are determined using a quantitative analysis of the experimental data. It is shown that the existence of additional calcium ions in the lattice does not influence a change in the asymmetry of the dispersion law with an increase in the praseodymium content, but strongly influences the character of changing the mobility. The found dependence of the mobility on the level of doping in the two systems and the observed difference in the characters of the changes in the absolute values of the thermopower coefficient and the Nernst–Ettingshausen coefficient in the Y{sub 0.85 –} {sub x}Pr{sub x}Ca{sub 0.15}Ba{sub 2}Cu{sub 3}O{sub y} system are explained on the basis of the analysis of the mechanisms of influence of the energy spectrum parameters on the charge carrier mobility in the YBa{sub 2}Cu{sub 3}O{sub y} system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2012

Simulation of current-filament dynamics and relaxation in the Pegasus Spherical Tokamak

Nonlinear numerical computation is used to investigate the relaxation of non-axisymmetric current-channels from washer-gun plasma sources into 'tokamak-like' plasmas in the Pegasus toroidal experiment [Eidietis et al. J. Fusion Energy 26, 43 (2007)]. Resistive MHD simulations with the NIMROD code [Sovinec et al. Phys. Plasmas 10(5), 1727-1732 (2003)] utilize ohmic heating, temperature-dependent resistivity, and anisotropic, temperature-dependent thermal conduction corrected for regions of low magnetization to reproduce critical transport effects. Adjacent passes of the simulated current-channel attract and generate strong reversed current sheets that suggest magnetic reconnection. With sufficient injected current, adjacent passes merge periodically, releasing axisymmetric current rings from the driven channel. The current rings have not been previously observed in helicity injection for spherical tokamaks, and as such, provide a new phenomenological understanding for filament relaxation in Pegasus. After large-scale poloidal-field reversal, a hollow current profile and significant poloidal flux amplification accumulate over many reconnection cycles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2003

Energy Scales in X-Ray Microcalorimeters

Microcalorimeter pulse shape characteristics, such as pulse height, decay time and rise time, are dependent on the detector temperature and bias as well as the photon energy and flux. We examine the nature of the temperature dependency by illuminating the ASTRO-E2 X-ray Spectrometer (XRS) microcalorimeter array with X-rays generated by electron impact on a range of foil targets. The resulting pulses are collected for a range of detector temperatures. We observe and model the temperature dependence of the pulse shape characteristics by fitting the data with non-linear pulse models. Our aim is to determine a robust method for correcting the energy scale obtained in ground calibration for slight differences in the operating conditions while in orbit.

Tillotson, W. A.↗

DOE OSTI2014

[N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4}: Ferroelectric properties and characterization of phase transitions by Raman spectroscopy

The X-ray powder diffraction pattern shows that at room temperature, [N(CH{sub 3}){sub 3}H]{sub 2}ZnCl{sub 4} is crystallized in the orthorhombic system with Pnma space group. The phase transitions at T{sub 1} = 255 K, T{sub 2} = 282 K, T{sub 3} = 302 K, T{sub 4} = 320 K, and T{sub 5} = 346 K have been confirmed by the differential scanning calorimetry. The electrical technique was measured in the 10{sup −1}–10{sup 7 }Hz frequency range and 233–363 K temperature intervals. The temperature dependence of the dielectric constant at different temperatures proved that this compound is ferroelectric below 282 K. Besides, [N(CH{sub 3}){sub 3 }H]{sub 2}ZnCl{sub 4} shows classical ferroelectric behaviour near curie temperature. In order to characterize the phase transitions, Raman spectra have been recorded in the temperature range of 233–383 K and the frequency range related to the internal and external vibrations of the cations and anions (90–4000 cm{sup −1}). The temperature dependence of the Raman line shifts ν and the half-width Δν detects all phase transitions and confirms their nature, especially at 282 K that corresponds to the ferroelectric-paraelectric phase transition.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Graphitic carbon nanospheres: A Raman spectroscopic investigation of thermal conductivity and morphological evolution by pulsed laser irradiation

Graphitic carbon nanospheres (GCNSs) were prepared by a unique acidic treatment of multi-walled nanotubes. Spherical morphology with a narrow size distribution was confirmed by transmission electron microscopy studies. The room temperature Raman spectra showed a clear signature of D- and G-peaks at around 1350 and 1591 cm{sup −1}, respectively. Temperature dependent Raman scattering measurements were performed to understand the phonon dynamics and first order temperature coefficients related to the D- and G-peaks. The temperature dependent Raman spectra in a range of 83–473 K were analysed, where the D-peak was observed to show a red-shift with increasing temperature. The relative intensity ratio of D- to G-peaks also showed a significant rise with increasing temperature. Such a temperature dependent behaviour can be attributed to lengthening of the C-C bond due to thermal expansion in material. The estimated value of the thermal conductivity of GCNSs ∼0.97 W m{sup −1} K{sup −1} was calculated using Raman spectroscopy. In addition, the effect of pulsed laser treatment on the GCNSs was demonstrated by analyzing the Raman spectra of post irradiated samples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Self-consistently renormalized spin-wave theory of layered ferromagnets on the honeycomb lattice

We develop a self-consistently renormalized spin-wave theory, within a mean-field approximation, for the two-dimensional Heisenberg ferromagnet with perpendicular easy-axis anisotropy on the honeycomb lattice, as well as its few-layer and bulk extensions. In this method, the magnetization dependence on temperature is found as the solution of the self-consistency equation. Furthermore, we account for the physical difference of surface and bulk layers by treating the layers as separate sublattices. Thus the method can be readily generalized to study various magnetic phenomena in a broad range of systems, including those comprising magnetically inequivalent sublattices. Using our theory, we calculate the temperature-dependent magnetization for two chromium-based layered van der Waals insulating magnets, Cr 2 Ge 2 Te 6 and CrI 3 , employing various sets of Heisenberg exchange and single-ion anisotropy values reported for these materials in the existing literature. As expected, we observe a strong dimensionality effect where the ordering temperature is reduced and its sensitivity on the anisotropy is enhanced with the decrease of dimensionality.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Coupled Experimental and High-Temperature Discrete-Element Method Modeling Studies of Aluminosilicate Particle Handling in Concentrated Solar Power Environments

Chemically inert, aluminosilicate based particles have been investigated as both a thermal transport and sensible energy storage medium for concentrated solar power facilities. These particles will experience a wide range of operating temperatures (300-1000 K) and handling conditions (dense to dilute falling particle curtains, dense granular flows, or dense structures), requiring specially-designed and optimized infrastructures. The relative influence of collisional and frictional interactions between particles varies based on temperature-dependent particulate properties and greatly impacts the bulk, granular flow behavior. These underlying physics are captured using discrete element method modeling tools. However, this modeling method is computationally expensive as each particle position and interaction is tracked during the simulation. These modeling methods are further complicated by introducing temperature-dependent particle properties, high-temperature radiative exchange, and directional irradiation sources experienced by granular flows in concentrated solar power environments. Coupled experimental and numerical studies of aluminosilicate particles in rotary kilns and dense particle curtains were performed for bulk temperatures up to 1073 K. The three particle types investigated included Carbobead HSP 30 /60, Carbobead CP 30/60, and Granusil 4030. Temperature, spatial, and velocity profile data were extracted from experimental runs using embedded K-type thermocouple probes and particle image velocimetry techniques. Experimental and numerical studies were compared using spatial temperature profiles, velocity fields, and shape profiles of the bulk, granular flows. Numerical models were developed using commercially available discrete element method modeling software, Aspherix®. Existing Aspherix® functionality was expanded by introducing coupled radiative exchange modeling tools. The laboratory-scale rotary kiln was developed to investigate the steady-state heat and mass transfer performance of aluminosilicate particles based on particle type, bulk handling temperature, and wall roughness. The rotational speed of the rotary kiln was varied to control the relative impact of collisional and frictional effects upon the granular flow behavior. Heat and mass transfer performance was categorized based on the Froude number and the observed flow regimes of slipping, rolling, cascading, and centrifuging. Coupled discrete element method modeling studies were used to evaluate the effects of temperature-dependent, particulate mechanical properties upon bulk flow behavior and upon the relative effects of radiative, advective, and/or conductive heat transfer. A high-temperature (< 1073 K) falling particle curtain was similarly fabricated to investigate the heat and mass transfer performance of aluminosilicate particles in particle handling situations dominated by inter-particle collisions. The impact of particle type, flow preheat temperatures (< 1073K), and bulk mass flow rates were investigated upon the particle curtain shape, temperature, and velocity profiles. Coupled discrete element method modeling studies were performed to evaluate the varying impact of temperature-dependent, particulate mechanical properties on the bulk flow behavior and the temperature profile of the particle curtain.

14 SOLAR ENERGY↗

DOE OSTI2015

Investigation of negative bias temperature instability dependence on fin width of silicon-on-insulator-fin-based field effect transistors

The fin width dependence of negative bias temperature instability (NBTI) of double-gate, fin-based p-type Field Effect Transistors (FinFETs) fabricated on silicon-on-insulator (SOI) wafers was investigated. The NBTI degradation increased as the fin width narrowed. To investigate this phenomenon, simulations of pre-stress conditions were employed to determine any differences in gate oxide field, fin band bending, and electric field profile as a function of the fin width. The simulation results were similar at a given gate stress bias, regardless of the fin width, although the threshold voltage was found to increase with decreasing fin width. Thus, the NBTI fin width dependence could not be explained from the pre-stress conditions. Different physics-based degradation models were evaluated using specific fin-based device structures with different biasing schemes to ascertain an appropriate model that best explains the measured NBTI dependence. A plausible cause is an accumulation of electrons that tunnel from the gate during stress into the floating SOI fin body. As the fin narrows, the sidewall device channel moves in closer proximity to the stored electrons, thereby inducing more band bending at the fin/dielectric interface, resulting in a higher electric field and hole concentration in this region during stress, which leads to more degradation. The data obtained in this work provide direct experimental proof of the effect of electron accumulation on the threshold voltage stability in FinFETs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Role of the Cluster Structure of Amorphous Fe{sub 67}Cr{sub 18}B{sub 15} Alloy in Magnetism and in the Changing of Electron Scattering Mechanisms under the Influence of Ion (Ar{sup +}) Irradiation

The contribution of clusters of different sizes to magnetism and the switching of electron scattering mechanisms in amorphous Fe{sub 67}Cr{sub 18}B{sub 15} alloy during ion Ar{sup +} irradiation is studied. The cluster magnetism is found to be related to the presence of clusters of the following two types: large α-(Fe, Cr) clusters of size D = 150–250 Å and small (D = 40–80 Å) clusters in a random intercluster medium. The generation of small ferromagnetic and antiferromagnetic clusters during ion irradiation leads to the formation of cluster glass, which affects the electrical properties of the alloy and causes a magnetic frustration. The temperature dependence of the barrier height is shown to characterize the magnetic state of the alloy in low fields. On the whole, the temperature dependence of the order parameter is a universal characteristic of the system. The temperature dependence of resistivity of initial alloys in the temperature range 98–300 K (ρ(T) ∝ T{sup 2}) is determined by electron scattering by quantum defects, and the transition into a ferromagnetic state is revealed when the derivative ∂ρ/∂T ∝ T is analyzed. The increase in resistivity and the relation ρ ∝ T{sup 1/2} in strongly inhomogeneous samples after irradiation at a dose Φ = 1.5 × 10{sup 18} ions/cm{sup 2} are caused by weak localization effects, and the transition to a ferromagnetic state becomes obvious when the derivative ∂ρ/∂T ∝ T{sup –1/2} is considered. Irradiation by fluence Φ = 3 × 10{sup 18} ions/cm2 induces a giant (twofold) increase in the alloy density, restores the ferromagnetism of large clusters, decreases the resistivity by 37%, and restores the relation ρ(T) ∝ T{sup 2}, which results from the overlapping of the irradiation-induced small clusters when their concentration increases and from an increase in the alloy density. The overlapping of clusters lowers the barrier height and decreases the sensitivity of the alloy to an applied field. The relation ρ(T) ∝ T{sup 2} is valid for the entire temperature range T = 2–300 K because of the partial screening of the magnetic moments of large clusters by a medium having the properties of cluster glass.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Real‐time monitoring and diagnosis of photovoltaic system degradation only using maximum power point—the Suns‐Vmp method

Abstract The uncertainties associated with technology‐specific and geography‐specific degradation rates make it difficult to calculate the levelized cost of energy, and thus the economic viability of solar energy. In this regard, millions of fielded photovoltaic modules may serve as a global testbed, where we can interpret the routinely collected time series maximum power point (MPP) data to assess the time‐dependent “health” of solar modules. The existing characterization methods, however, cannot effectively mine/decode these datasets to identify various degradation pathways. In this paper, we propose a new methodology called the Suns‐Vmp method , which offers a simple yet powerful approach to monitoring and diagnosing time‐dependent degradation of solar modules by using the MPP data. The algorithm reconstructs “IV” curves by using the natural illumination‐dependent and temperature‐dependent daily MPP characteristics as constraints to fit physics‐based circuit models. These synthetic IV characteristics are then used to determine the time‐dependent evolution of circuit parameters (eg, series resistance), which in turn allows one to deduce the dominant degradation modes (eg, solder bond failure) of solar modules. The proposed method has been applied to a test facility at the National Renewable Energy Laboratory. Our analysis indicates that the solar modules degraded at a rate of ~0.7%/year because of discoloration and weakened solder bonds. These conclusions are validated by independent outdoor IV measurements and on‐site imaging characterization. Integrated with physics‐based degradation models or machine learning algorithms, the method can also serve to predict the lifetime of photovoltaic systems.

Sun, Xingshu↗

DOE OSTI2018

Location and chemical speciation of Cu in ZSM-5 during the water-gas shift reaction

Here, Cu/ZSM-5 catalysts were found to exhibit activity for the water-gas shift (WGS) reaction at temperatures over 300 °C. Nominal Cu loadings of 1, 5, and 10% on ZSM-5 were synthesized using the wetness impregnation technique and evaluated for WGS activity; with a clear trend favoring increased Cu loading (10% > 5% > 1%). X-ray diffraction (XRD) confirmed high dispersion of small Cu at low loadings while CuO crystallized at higher loadings. In-situ XRD showed an evolving transformation of CuO → Cu metal, with the appearance of a metallic copper phase at the optimum reaction conditions, particularly at the highest copper loading. In-situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) revealed the ability of the surface to activate H2O and adsorb CO, by the presence of HO-Al/Si and transient CO-Cu + surface species in two distinct locations (5 membered rings (2157 cm –1 ) vs channel intersections (2138 cm –1 ) within the ZSM-5 framework, that likely formed during the CuO → Cu transition. The lowest loaded Cu-ZSM-5 (1%) showed only the 5 membered ring occupied Cu + while the higher loadings showed both, with comparable temperature dependent behavior for the channel intersection Cu + . The amounts of Cu + species in each location were observed to be dependent on temperature while the 5-membered ring showed better thermal stability. In-situ ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) was used to further confirm the gradual changes to the chemical state of copper (CuO → Cu 2 O → Cu) under reaction conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Hydrogen diffusion induced dislocation transformations in a nickel superalloy

The diffusion of hydrogen in metals and alloys induces embrittlement that can adversely affect the structural properties. We examine the adsorption and diffusion of hydrogen in Inconel-718 (IN-718), and scrutinize the ensuing effects on the dislocation behavior in the alloy to elucidate the fundamental mechanisms of hydrogen-microstructure interactions from classical molecular simulations. Hydrogen adsorption increases with time until the surface saturates, while hydrogen diffusion exhibits strong temperature dependence, with diffusion coefficients converging above 1300 K regardless of the initial hydrogen concentration in the alloy. The diffusion in IN-718 is significantly sluggish than in pure Ni, Fe, or Cr, and is strongly impacted by hydrogen concentrations, resulting in an order of magnitude higher diffusion coefficient for hydrogen (10-14 m2/s relative to 10-15 m2/s) at high concentrations, especially below 600 K. Hydrogen diffusion coefficient varies from 10-12 to 10-15 m2/s in IN-718 depending on temperature (500–1400 K). More critically, our results reveal that increasing hydrogen concentration induces microstructural changes in the alloy, transforming perfect dislocations into stair-rods and Shockley partials, with higher temperatures favoring the latter. The results are significant for hydrogen fuel applications to gain insights into the materials chemistry for designing safer and more efficient propulsion systems, particularly in high-performance environments related to controlled hydrogen combustion applications.

Banerjee, Tanumoy↗