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Setyawan, Wahyu

Publications and source records attributed to Setyawan, Wahyu.

18 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Development of multi-scale computational frameworks to solve fusion materials science challenges

Over the past two decades, the US-DOE has funded multiple projects that rely on high-performance computing and exascale computing platforms to accelerate scientific discoveries and address grand scientific challenges, such as harnessing fusion energy. In this article, we review in detail one of these efforts aimed at enhancing our capability to model plasma-facing materials subject to plasma and high-energy ion/neutron irradiation. The plasma surface interactions project has built a multi-scale modeling framework where many of the plasma- and high-energy ion/neutron irradiation-induced effects occurring in tungsten are explored. Here, this knowledge is used to develop atomistically-informed, high-fidelity continuum and meso-scale models that can be validated against experiments. We review the developments within this project, with attention to experimental validation efforts, and specifically highlight activities associated with: helium bubble bursting and equation of state, and hydrogen-helium interactions in tungsten; atomistically-informed model development for beryllium-tungsten material mixing; coupling of scrape-of-layer plasma, sheath and material models; and coupling of stochastic cluster-dynamics and crystal plasticity models to address radiation effects in tungsten under stress. Finally, we present how the project is preparing for future computational architectures, for instance through efforts to adapt atomistic methods to exascale computing.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Equation of state for He bubbles in W and model of He bubble growth and bursting near W{100} surfaces derived from molecular dynamics simulations

Abstract Molecular dynamics (MD) simulations are performed to derive an equation of state (EOS) for helium (He) bubbles in tungsten (W) and to study the growth of He bubbles under a W(100) surface until they burst. We study the growth as a function of the initial nucleation depth of the bubbles. During growth, successive loop-punching events are observed, accompanied by shifts in the depth of the bubble towards the surface. Subsequently, the MD data are used to derive models that describe the conditions that cause the loop punching and bursting events. Simulations have been performed at 500, 933, 1500, 2000, and 2500 K to fit the parameters in the models. To compute the pressure in the bubble at the loop punching and bursting events from the models, we derive an EOS for He bubbles in tungsten with an accompanying volume model to compute the bubble volume for a given number of vacancies ( $$N_\text {V}$$ N V ), He atoms ( $$N_\text {He}$$ N He ), and temperature ( T ). To derive the bubble EOS, we firstly derive the EOS for a free He gas. The derived free-gas EOS can accurately predict all MD data included in the analysis (which span up to 54 GPa at 2500 K). Subsequently, the bubble EOS is derived based on the free-gas EOS by correcting the gas density to account for the interaction between He and W atoms. The EOS for the bubbles is fitted to data from MD simulations of He bubbles in bulk W that span a wide range of gas density and sizes up to about 3 nm in diameter. The pressure of subsurface bubbles at the loop punching events as calculated using the bubble-EOS and the volume model agrees well with the pressure obtained directly from the MD simulations. In the loop punching model, for bubbles consisting of $$N_\text {V}$$ N V vacancies and $$N_\text {He}$$ N He helium atoms, the $$N_\text {He}/N_\text {V}$$ N He / N V ratio that causes the event, the resulting increase in $$N_\text {V}$$ N V , and the associated shift of the bubble depth are formulated as a function of $$N_\text {V}$$ N V and T . In the bursting model, a bubble must simultaneously reach a certain depth and $$N_\text {He}/N_\text {V}$$ N He / N V ratio in order to burst. The burst depth and $$N_\text {He}/N_\text {V}$$ N He / N V are also modeled as a function of $$N_\text {V}$$ N V and T . The majority of the loop punching events occur at bubble pressures between 20 and 60 GPa, depending on the bubble size and temperature. The larger the bubble and the higher the temperature, the lower the bubble pressure. Furthermore, our results indicate that at a higher temperature, a bubble can burst from a deeper region.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Characterization of boundary precipitation in a heavy ion irradiated tungsten heavy alloy under the simulated fusion environment

In the concerted effort to identify materials capable of surviving the adverse environment of a fusion reactor interior, tungsten heavy alloys have been put forth as leading candidates. Experimental trials and behavioral studies have yielded positive results for their adoption by taking advantage of the alloy’s unique balance of inherently high fracture toughness and low sputter yields; yet due to their relative novelty in the fusion community, there remains a lack of understanding on the response of these materials to the extended high temperature irradiation environment of the reactor interior. Further, to alleviate this issue and provide the necessary data on the behavior of tungsten heavy alloys to the simulated fusion environment, a 90W-7Ni-3Fe alloy has been subjected to elevated temperature sequential Ni + and He + ion irradiations to mimic the expected displacement damage and gas production expected after five years of service as a plasma facing material component. Atomic-scale structural analyses and nanoscale chemical mapping have identified the formation of two distinct precipitation structures, a surface localized η-carbide and an a-W 2 C type tungsten carbide, both of which appear to originate at the bi-phase interface between W and the ductile phase. This irradiation assisted and induced precipitate formation respectively is anticipated to adversely affect these materials by selective embrittlement at bi-phase interfaces leading to a reduction in the material’s overall fracture toughness during prolonged high temperature irradiation. It is asserted that any potential exposure to C during fusion reactor operational service should be minimized as to prevent the formation of these phases.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Behavior and properties of helium cavities in ductile-phase-toughened tungsten irradiated with He + ions at an elevated temperature

Ductile-phase toughened tungsten (DPT W) composites have demonstrated a great potential for plasma-facing components in fusion power systems. These materials can retain the outstanding thermomechanical properties of W while significantly enhancing the fracture toughness. The DPT W composite in this study consists of W particles (88 wt.%) embedded in a ductile NiFeW (12 wt.%) solution matrix. Irradiation of the composite was performed with 90 keV He + ions to 1.0 × 10 17 He + /cm 2 at 973 K. The He cavities formed in both W and NiFeW phases are examined using convergent-beam scanning transmission electron microscopy (CB-STEM) at an atomic-level resolution. Full-range depth profiles of the He cavity diameters and number densities are analyzed. The results show that the average cavity diameter in NiFeW is ~2.7 times that in W, while the number density is an order of magnitude lower. A quantitative analysis of the He density and pressure in the cavities is also achieved using STEM electron energy loss spectroscopy (STEM-EELS) mapping. The He atoms in the cavities in NiFeW are found to be under-pressurized, while those in similar-sized cavities in W are not detectable. Further, the He energy-loss shift exhibits a linear relationship with the He density in cavities in NiFeW, with the slope comparable to that for martensitic steel.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Diffusion-assisted growth of periodic patterns on metal surfaces

Periodic patterns formed on various solid surfaces could seriously affect the properties of materials. Understanding the underlying mechanism is a key step to apply and control pattern formation in many fields. In this work, periodic patterns induced by low energy plasma exposures on tungsten surfaces are observed and related new formation mechanisms are developed. Results from experiments and computer simulations demonstrate that atom diffusion accelerated by low energy and high flux exposures is the dominant mechanism for pattern formation. Additionally, a similar pattern formation has been confirmed by plasma exposure experiments on molybdenum. Based on this mechanism, patterns with controllable size and shape have been successfully prepared on tungsten surface by adjusting plasma exposure parameters, which may provide a new understanding of pattern formation and related surface damage in tungsten induced by plasma exposures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Coupled effect of Cr and Al on interactions between a prismatic interstitial dislocation loop and an edge dislocation line in Fe-Cr-Al alloy

Segregation of alloying elements to a prismatic dislocation loop under irradiation is an important phenomenon in understanding the role of loops in radiation effects in alloys. In this work, various segregation sequences of Cr and Al atoms to a $\langle$100$\rangle$ and a 1/2 $\langle$111$\rangle$ prismatic dislocation loop in a Fe-Cr-Al alloy are explored using molecular dynamics method and ab initio energy calculation. Here, the results reveal that Cr can readily segregate to the loops while Al atoms cannot by themselves, but the segregated Cr atoms are able to promote Al segregation at the loops, defined as a coupled segregation of Cr and Al. After interacting with Cr and Al, a previously mobile 1/2 $\langle$111$\rangle$ loop becomes sessile. Al segregation through the coupled segregation process can further affect the pinning behavior of a dislocation loop to an edge dislocation motion. By varying the Al fraction in the segregated solutes, a nonlinear dependence of the pinning effect on dislocation motion is determined. At lower fractions, the pinning strength increases with the increasing Al fraction until Al fraction reaches a critical value of about 19%, above which the pinning strength decreases with further increase of Al fraction. All these results suggest that, in addition to the effect of Al on the surface resistance to oxidation, Al effect on the dislocation loop behavior is important to optimize the composition of Fe-Cr-Al alloys for their applications in accident tolerant fuel concepts.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Density functional theory study of formation and diffusion of hydrogen, deuterium, and tritium in Pd-V intermetallic compounds

Permeation of hydrogen isotopes in palladium/vanadium bimetallic membranes is known to deteriorate over time because of Pd-V interdiffusion. Additionally, intermetallic compounds may form in the interdiffusion region. Density functional theory is employed to study how Pd-V compounds may affect the permeation. Three compounds Pd 8 V, alpha-Pd 2 V, and PdV 4 are explored in this study. Formation and migration energies of hydrogen, deuterium, and tritium are calculated and subsequently compared to the data in pure Pd and V metals. The calculations show that both the formation and migration energies in the compounds are higher than in the pure metals. Thus, the permeation of these isotopes in the compounds is lower than in the pure metals. In addition, the least permeable compound is the one near the middle of the composition range, i.e. the alpha-Pd 2 V. The results provide atomistic insight for the permeation reduction in Pd/V membranes as interdiffusion progresses.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Accurate Fe–He machine learning potential for studying He effects in BCC-Fe

Nanostructured Ferritic Alloys (NFAs) containing oxide nanoparticles are prospective advanced structural materials in future fusion reactors. Lacking fusion neutron sources with an adequate flux, modeling is critical to understand radiation damage in the NFAs, including helium effects. Machine learning interatomic potentials (MLPs) have been demonstrated to be capable of describing atomic interactions in chemically complex systems with comparable accuracy to density functional theory (DFT) but with much less computational costs. Hence, MLPs are chosen to study He bubble accumulation in chemically complex NFAs. As a preliminary step, we develop a Fe–He potential, based on ~10,000 atomic configurations. The developed MLP accurately predicts the bulk properties of BCC-Fe compared to DFT, including the lattice constant (2.832 Å), elastic constants (c 11 = 271 GPa, c 12 = 141, c 44 = 93), and phonon frequencies (maximum error < 3.5%). The MLP predicts He binding energies in He n V bubbles and He n clusters with a mean absolute error (MAE) of only ~70 meV, which is ~3 to ~5 times smaller than the MAE of binding energies estimated using empirical potentials. The MLP also accurately predicts the migration barrier of interstitial He (64 meV). Furthermore, the MLP correctly predicts the maximum number of He atoms (critical size) at which a He n V bubble (He n cluster) can kick-out a self-interstitial atom (SIA), forming a bigger He n V 2 bubble (He n V bubble). Subsequently, we use the MLP to perform molecular dynamics simulations to investigate the effect of temperature on the critical size of He n V bubbles and He n clusters. We find that the critical size decreases with increasing temperature — indicating that smaller bubbles and clusters can kick-out an SIA at higher temperatures, thereby escalating the He bubble growth. We report the current Fe–He MLP can be further developed to include all chemical interactions in NFAs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Fusion Blanket and Fuel Cycle Research at PNNL: FY22 Year-end Report

During the reporting period, research at PNNL focused on two tasks within the DOE Fusion Blanket and Fuel Cycle Program. Research on Task 1, Tritium Extraction from Pb-Li and He Using a Vacuum Permeator, focused on atomistic modeling to better understand tritium transport in Pd-coated V vacuum permeators. As a lower cost alternative to Pd permeators, thin coatings of Pd (or other noble metals) can be deposited over a substrate like V. However, the permeation performance of composite metal membranes degrades over time, due to the formation of intermetallics at the coating-substrate interface. Computational studies were performed to better understand tritium transport through these Pd-V intermetallics. The results of the FY22 Pd-V modeling study were recently submitted for publication in Computational Materials Science and presented at the Technology of Fusion Energy conference. Future work in this area will focus on interdiffusion barriers to prevent intermetallic formation that is deleterious to tritium transport. There are opportunities for collaboration with researchers at the Colorado School of Mines, who are manufacturing and testing candidate interdiffusion barriers. Research on Task 3, Solid Breeder Materials, included ion irradiation and post-irradiation characterization of lithium orthosilicate (Li 4 SiO 4 ) and lithium metasilicate (Li 2 SiO 3 ) to improve fundamental understanding of irradiation effects, in combination with atomistic modeling focused on the energetics of He clustering in these two ceramic phases. The results of the study suggested that the Li 4 SiO 4 phase, which is more desirable as a solid breeder due to its higher Li density, was amorphized during ion irradiation while the Li 2 SiO 3 phase appeared to be more resistant to irradiation damage. It is possible that Li loss contributed to the poor irradiation performance of the Li 4 SiO 4 , and some thoughts are provided regarding coatings that could be applied to solid breeders like this to prevent Li loss at elevated temperature while not hindering tritium diffusion. The results of the FY22 ion irradiation study were recently submitted for publication in Journal of Nuclear Materials and presented at the 22nd International Conference on Ion Beam Modification of Materials. Future work in this area will focus on Li-rich ceramics such as Li 5 AlO 4 and Li 8 ZrO 6 that have high Li density and should provide rapid tritium release based on previous work with less Li-rich ceramics.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Graph-theoretical KMC Framework for Calculating Effective Diffusivity in TPBAR Components: Effective Diffusivity of Tritium in α-Zr Grain Boundaries

We report the development of a computer simulation tool based on the Graph-theoretical kinetic Monte Carlo (GT-KMC) approach that can be used to simulate diffusion and derive effective diffusivity of species in complex structures of TPBAR components. The GT-KMC framework was implemented in AKSOME, an on-lattice self-learning kinetic Monte Carlo tool developed at PNNL and was previously used to study solute diffusion in metal alloys. This newly developed tool will be helpful in simulating atom diffusion and extracting their effective diffusivities in grain boundaries and interfaces in various TPBAR components. Once benchmarked, the tool will be used to simulate the diffusion of tritium (hydrogen) along grain boundaries in α-Zr using the activation energy barrier data previously obtained from Density Functional Theory calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Helium interaction with solutes and impurities in neutron-irradiated nanostructured ferritic alloys: A first principles study

Density functional theory calculations are performed to explore the binding between He and alloying solutes, impurities, and transmutation products expected in neutron irradiated nanostructured ferritic alloys (NFAs), here 14YWT is taken as an example. Elements that exhibit significant binding (attraction) with an interstitial He are Y (binding energy = 0.46 eV), Mg (0.32), O (0.33), Ti (0.16), and C (0.15). Those that provide significant binding to a substitutional He are O (1.44), Y (1.24), N (0.73), H (0.56), Mg (0.52), Ti (0.34), Si (0.34), C (0.33), Al (0.32), Ni (0.26), Ta (0.23), and Mn (0.16). The presence of these elements in Fe matrix could reduce the transport of He towards oxide particles, dislocations, and internal boundaries, and could promote He bubble nucleation in the matrix. For convenience, we compile existing binding energy data of He with He n and He n V (He-vacancy) clusters. Dissociation pathway analysis reveals that, in general, the most likely dissociation of a He n V cluster is by a sequential emission of individual He atoms. Furthermore, larger bubbles are more prone to dissociation than smaller ones. In addition, we estimate the binding energy (segregation energy) of He in bulk Y 2 Ti 2 O 7 (YTO) single crystal, YTO/Fe interface, and YTO particle embedded in Fe, with respect to interstitial He in Fe, from existing formation energies of He in these structures. We also compile available data of He binding with Fe self-interstitial atom (SIA), SIA clusters, and edge and screw dislocations. Note that given the absence of DFT data, the binding with SIA clusters and dislocations are gathered from simulations with empirical potentials. Finally, the data presented in this paper is important to inform multiscale simulations of He bubble accumulation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effect of Cr and Al on Elastic Constants of FeCrAl Alloys Investigated by Molecular Dynamics Method

The FeCrAl alloy system is recognized as one of the candidate materials for accident-tolerant fuel (ATF) cladding in the nuclear power industry due to its high oxidation resistance under irradiation and high-temperature environments. The concentrations of Cr and Al have a significant effect on elastic properties of the FeCrAl alloy. In this work, elastic constants C 11 , C 12 , C 44 , bulk modulus and shear modulus of FeCrAl alloy were calculated with molecular dynamics methods. We explored compositions with 1–15 wt.% Cr and 1–5 wt.% Al at temperatures from 0 K to 750 K. The results show that the concentrations of Al and Cr have different effects on the elastic constants. When the concentration of Al was fixed, a decrease in bulk modulus and shear modulus with increasing Cr content was observed, consistent with previous experimental results. The dependence of elastic constants on temperature was also the same as in the experiments. Investigations into elastic properties of defect-containing alloys have shown that vacancies, voids, interstitials and Cr-rich precipitations have different effects on elastic properties of FeCrAl alloys. Investigations of elastic properties of defect-containing alloys have shown that vacancies, void, interstitials and Cr-rich precipitations have different effects on elastic properties of FeCrAl alloys. Therefore, the present results indicate that both the Cr and Al concentrations and radiation defects should be considered to develop and apply the FeCrAl alloy in ATF design.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A boundary-based approach to the multiscale microstructural characterization of a W-Ni-Fe tungsten heavy alloy

Here, a combination electron backscattered diffraction and transmission electron microscopy based approach has been implemented to study the effects of purposefully introduced anisotropy in a tungsten heavy alloy (WHA) through hot-rolling. Particular attention has been paid to changes in number and proportion of various boundary types from a quantitative standpoint; incorporating qualitative behavioral observations from prior analyses to generate experimentally-validated bases for the examination and application of a microstructure which exhibits an optimal balance of strength and ductility. It is asserted that a combination of increased temperatures during rolling and additional isothermal hold time for the post-rolling annealing steps may lead to a reduction in unfavorable textural components due to rolling in the W-phase and a decrease in premature fracture due to W-W microcracking respectively. This is expected to further increase the proportion of interphase boundaries and improve the ductility of these rolled structures, producing a superior rolled WHA microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Defect formation and bending properties in graphite under He atom implantation investigated by molecular dynamics method

The formation and evolution of radiation defects and their effects on bending property of a single graphite under low energy helium atom implantation have been studied at atomic scale through molecular dynamics simulations. Various simple interstitial and vacancy defects are observed during the implantation process, which is a function of incident energy and cross section of helium-carbon interaction. Large defects are observed after continuous helium atom implantations. The effects of incident energy on the density, size and distribution of defects are analyzed in detail. Furthermore, the kinetic evolution process of radiation defects at different annealing temperatures have also been simulated, including the migration, aggregation, transformation, coalescence, and self-healing. Here, the large defect clusters, crossing several carbon layers, have been confirmed to be the primary reasons that affect the bending property of graphite. All these results provide a new understanding for further applications of graphite in nuclear reactors.

Atomic implantation↗
DOE OSTI2022

Behavior of helium cavities in ion-irradiated W-Ni-Fe ductile-phase toughened tungsten

This study reports on the distribution of helium (He) cavities in a hot-rolled W-Ni-Fe ductile-phase toughened tungsten (DPT W) composite irradiated to a dose and a helium concentration that are comparable to those in the material after 5-year irradiation in a conceptual fusion power plant. Here, the DPT W sample consists of W particles embedded in a ductile-phase NiFeW matrix with a nominal composition of 90W-7Ni-3Fe by weight. It was hot-rolled to a thickness reduction by 87% (87R DPT W). Sequential irradiation of the material with 1.2 MeV Ni + ions to a fluence of 2.15×10 16 Ni + /cm 2 and 90 keV He + ions to 6.5×10 15 He + /cm 2 was performed at 973 K. Larger He cavities with a lower number density are observed in NiFeW than W. Helium cavities are aggregated preferentially along the NiFeW/W interphase boundary. This behavior is not observed along the W/W grain boundary under the same irradiation conditions. A similar distribution of He cavities with comparable sizes is observed in 87R DPT W irradiated with He + ions only, suggesting that the He cavity distribution is not significantly affected by pre-irradiation of Ni + ions at 973 K. The data from this study does not provide any evidence for formation of visible voids or Ni precipitates in W phase irradiated with Ni + ions only. Diffusion and clustering of He atoms and mobile vacancies during ion irradiation at 973 K are responsible for the formation and growth of the He cavities.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Formation and dissociation of shear-induced high-energy dislocations: insight from molecular dynamics simulations

Solid-phase processing (SPP) allows one to create complex microstructures, not achievable via thermal processing alone. The resulting structures exhibit a rich palette of defects, both thermal and non-thermal, including defect substructures, such as dislocation networks. It is essential to understand the mechanisms of deformation and defect structure formation to guide SPP towards achieving desired microstructures and material properties. In this study, large-scale molecular dynamics simulations are used to investigate the effects of inhomogeneous strain distribution, that mimics deformation conditions of tribological tests, on the evolution of defects under severe shear deformation in polycrystalline Al. Analysis of defect nucleation and reaction pathways reveals that strong geometric constraints suppress the nucleation and slide of low energy dislocation 1/2$\langle110\rangle${111} but promote the nucleation and slide of high energy dislocations, such as [$1\bar1$0] (001) and 1/2 [$1\bar1$$\bar2$]($1\bar1$1). Further, a rough contact surface, characteristic to tribological tests, imposes an inhomogeneous stress field leading to inhomogeneous defect substructures due to location-dependent activation of slip systems. The results suggest that high-energy dislocations can dominate the evolution of grain structures in highly constrained environments, which should be considered in modeling plastic deformation and grain refinement during SPP.

42 ENGINEERING↗
DOE OSTI2021

Effect of Helium Flux on Near-surface Helium Accumulation in Plasma-Exposed Tungsten

We report results of object kinetic Monte Carlo (OKMC) simulations aimed at understanding the effect of helium flux on the near-surface helium accumulation in plasma-facing tungsten, which is initially defect-free and has a W(100) surface orientation. These OKMC simulations are performed at 933 K for fluxes ranging from 10 22 to 4 × 10 25 He/m 2 s, with 100 eV helium atoms impinging on a W(100) surface up to a maximum fluence of 4×10 19 He/m 2 . In the near-surface region, helium clusters interact elastically with the free surface. The interaction is attractive and results in the drift of mobile helium clusters towards the surface as well as increased trap mutation rates. The associated kinetics and energetics of the above-mentioned processes obtained from molecular dynamics simulations are also considered. The OKMC simulations indicate that as the flux decreases, the retention of implanted helium decreases, and its depth distribution shifts to deeper below the surface in initially pristine tungsten. Furthermore, the fraction of retained helium diffusing into the bulk increases as well, so much so that for 10 22 He/m 2 s, almost all of the retained helium diffused into the bulk with minimal/negligible near-surface helium accumulation. At a given flux, with increasing fluence, the fraction of retained helium initially decreases and then starts to increase after reaching a minimum. The occurrence of the retention minimum shifts to higher fluences as the flux decreases. Although the near-surface helium accumulation spreads deeper into the material with decreasing flux and increasing fluence, the spread appears to saturate at depths between 80 and 100 nm. Finally, we present a detailed analysis of the influence of helium flux on the size and depth distribution of total helium and helium bubbles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗