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Martinez, Enrique

Publications and source records attributed to Martinez, Enrique.

18 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Thermal Stability and Ion Irradiation Response of Refined Grained V – 4Cr – 4Ti

Since the 1960’s, there has been interest in V-4Cr-4Ti and similar alloys as candidates for low activation structural materials for advanced nuclear reactors. V-4Cr-4Ti was produced using arc melting and subsequently subjected to large strain extrusion machining to produce a multimodal microstructure largely composed of nanocrystalline and ultrafine grain sizes. In-situ thermal stability of the multimodal V-4Cr-4Ti to 800 °C shows the formation of vanadium carbides with negligible grain growth. In-situ dual-beam 16 KeV He+ and 1 MeV Kr2+ ion irradiation performed at 700 °C to a final dose of ~5 displacements per atom show the formation of small He cavities well distributed throughout the system, with preferential clustering at grain boundaries. This work provides insight into how the increased fraction of grain boundaries affect the simultaneous dual beam ion irradiation response of multimodal V – 4 wt.% Cr – 4 wt.% Ti at elevated temperatures. Analysis of the cavities reveal an areal density of 0.024±0.007 cavities/nm2 and swelling of 0.236% after the dual-beam ion irradiation. Nanoindentation shows a ~50% increase in hardening after the ion irradiation at 700 °C.

TEM↗
DOE OSTI2025

The Path towards Plasma Facing Components: A Review of State-of-the-art in W-Based Refractory High-Entropy Alloys

Developing advanced materials for plasma-facing components (PFCs) in fusion reactors is a crucial aspect for achieving sustained energy production. Tungsten (W) - based refractory high-entropy alloys (RHEAs) have emerged as promising candidates due to their superior radiation tolerance and high-temperature strength. This review paper will focus on recent advancements in W-based RHEA research, particularly emphasizing the key role of modelling using machine learning (ML) in the stage of discovery by predicting properties for each composition and expediting the identification of optimal RHEA compositions with desired properties. Additionally, the application of additive manufacturing (AM) techniques for fabricating W-based RHEAs is explored, highlighting their advantages for rapid prototyping and multi-compositional sample production in a high throughput manner. The review critically evaluates the current understanding of mechanical properties relevant to PFC applications, including high-temperature strength and ductility. Furthermore, the radiation tolerance of W-based RHEAs under irradiated conditions is discussed. Finally, the validity of current AM-manufactured W-based RHEAs as PFC materials is assessed, and key challenges and opportunities for future research are identified. This review aims to provide a comprehensive overview of W-based RHEAs for fusion applications and their potential to guide the development and validation of advanced refractory high entropy alloys.

Hatler, Caleb [University of Wisconsin-Madison]↗
DOE OSTI2024

Data-driven modeling of dislocation mobility from atomistics using physics-informed machine learning

Dislocation mobility, which dictates the response of dislocations to an applied stress, is a fundamental property of crystalline materials that governs the evolution of plastic deformation. Traditional approaches for deriving mobility laws rely on phenomenological models of the underlying physics, whose free parameters are in turn fitted to a small number of intuition-driven atomic scale simulations under varying conditions of temperature and stress. This tedious and time-consuming approach becomes particularly cumbersome for materials with complex dependencies on stress, temperature, and local environment, such as body-centered cubic crystals (BCC) metals and alloys. In this paper, we present a novel, uncertainty quantification-driven active learning paradigm for learning dislocation mobility laws from automated high-throughput large-scale molecular dynamics simulations, using Graph Neural Networks (GNN) with a physics-informed architecture. We demonstrate that this Physics-informed Graph Neural Network (PI-GNN) framework captures the underlying physics more accurately compared to existing phenomenological mobility laws in BCC metals.

36 MATERIALS SCIENCE↗
DOE OSTI2024

From anti-Arrhenius to Arrhenius behavior in a dislocation-obstacle bypass: Atomistic simulations and theoretical investigation

Dislocations are the primary carriers of plasticity in metallic materials. Understanding the basic mechanisms for dislocation movement is paramount to predicting the material mechanical response. Relying on atomistic simulations, we observe a transition from non-Arrhenius to Arrhenius behavior in the rate of an edge dislocation overcoming the long-range elastic interaction with a prismatic loop in tungsten. Close to the critical resolved shear stress, the process shows a non-Arrhenius behavior at low temperatures. However, as the temperature increases, the activation entropy starts to dominate, leading to a traditional Arrhenius-like behavior. Here, we have computed the activation entropy analytically along the minimum energy path following Schoeck’s method, which captures the cross-over between anti-Arrhenius and Arrhenius domains. Also, the Projected Average Force Integrator (PAFI), another simulation method to compute free energies along an initial transition path, exhibits considerable concurrence with Schoeck’s formalism. We conclude that entropic effects need to be considered to understand processes involving dislocations bypassing elastic barriers close to the critical resolved shear stress. More work needs to be performed to fully understand the discrepancies between Schoeck’s and PAFI compared to molecular dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Microstructural evolution and transmutation in tungsten under ion and neutron irradiation

This study aims to compare the effects of neutron and self-ion irradiation on the mechanical properties and microstructural evolution in W. Neutron irradiation at the HFR reactor to 1.67 dpa at 800 °C resulted in the formation of large Re and Os rich clusters and voids. The post-irradiation composition was measured using APT and verfified against FISPACT modelling. The measured Re and Os concentration was used to create alloys with equivalent concentrations of Re and Os. These alloys were exposed to self-ion irradiation to a peak dose of 1.7 dpa at 800 °C. APT showed that self-ion irradiation leads to the formation of small Os clusters, wheras under neutron irradiation large Re/Os clusters form. Voids are formed by both ion and neutron irradiation, but the voids formed by neutron irradiation are larger. By comparing the behaviour of W-1.4Re and W-1.4Re-0.1Os, suppression of Re cluster formation was observed. Irradiation hardening was measured using nanoindentation and was found to be 2.7 GPa, after neutron irradiation and 1.6 GPa and 0.6 GPa for the self-ion irradiated W-1.4Re and W-1.4Re-0.1Os. The higher hardening is attributed to the barrier strength of large voids and Re/Os clusters that are observed after neutron irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A combined kinetic Monte Carlo and phase field approach to model thermally activated dislocation motion

In this work, a kinetic Monte Carlo (KMC) scheme is integrated into a phase field dislocation dynamics (PFDD) model to account for thermal activation. While the implementation is general and could be applied to many different thermally activated processes, we apply the model to simulate a dislocation transmitting through an interface. Two cases are analyzed: a dislocation transmitting through a strong interface, and a dislocation transmitting through a more realistic grain boundary in tungsten. In conclusion, results and trends for both cases are discussed in detail, and ultimately show that the combined KMC-PFDD algorithm is effective in capturing thermally activated dislocation processes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A quinary WTaCrVHf nanocrystalline refractory high-entropy alloy withholding extreme irradiation environments

In the quest of new materials that can withstand severe irradiation and mechanical extremes for advanced applications (e.g. fission & fusion reactors, space applications, etc.), design, prediction and control of advanced materials beyond current material designs become paramount. Here, through a combined experimental and simulation methodology, we design a nanocrystalline refractory high entropy alloy (RHEA) system. Compositions assessed under extreme environments and in situ electron-microscopy reveal both high thermal stability and radiation resistance. We observe grain refinement under heavy ion irradiation and resistance to dual-beam irradiation and helium implantation in the form of low defect generation and evolution, as well as no detectable grain growth. The experimental and modeling results—showing a good agreement—can be applied to design and rapidly assess other alloys subjected to extreme environmental conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A methodology to generate crystal-based molecular structures for atomistic simulations

Abstract We propose a systematic method to construct crystal-based molecular structures often needed as input for computational chemistry studies. These structures include crystal ‘slabs’ with periodic boundary conditions (PBCs) and non-periodic solids such as Wulff structures. We also introduce a method to build crystal slabs with orthogonal PBC vectors. These methods are integrated into our code, Los Alamos Crystal Cut ( LCC ), which is open source and thus fully available to the community. Examples showing the use of these methods are given throughout the manuscript.

42 ENGINEERING↗
DOE OSTI2023

Molecular-Dynamics Analysis of the Mechanical Behavior of Plasma-Facing Tungsten

We report a systematic computational analysis of the mechanical behavior of plasma-facing component (PFC) tungsten focusing on the impact of void and helium (He) bubble defects on the mechanical response beyond the elastic regime. Specifically, we explore the effects of porosity and He atomic fraction on the mechanical properties and structural response of PFC tungsten, at varying temperature and bubble size. We find that the Young modulus of defective tungsten undergoes substantial softening that follows an exponential scaling relation as a function of matrix porosity and He atomic content. Beyond the elastic regime, our high strain rate simulations reveal that the presence of nanoscale spherical defects (empty voids and He bubbles) reduces the yield strength of tungsten in a monotonically decreasing fashion, obeying an exponential scaling relation as a function of tungsten matrix porosity and He concentration. Our detailed analysis of the structural response of PFC tungsten near the yield point reveals that yielding is initiated by emission of dislocation loops from bubble/matrix interfaces, mainly 1/2<111> shear loops, followed by gliding and growth of these loops and reactions to form <100> dislocations. Furthermore, dislocation gliding on the <111>{211} twin systems nucleates 1/6<111> twin regions in the tungsten matrix. These dynamical processes reduce the stress in the matrix substantially. Subsequent dislocation interactions and depletion of the twin phases via nucleation and propagation of detwinning partials lead the tungsten matrix to a next deformation stage characterized by stress increase during applied straining. Furthermore, our structural analysis reveals that the depletion of twin boundaries (areal defects) is strongly impacted by the density of He bubbles at higher porosities. After the initial stress relief upon yielding, increase in the dislocation density in conjunction with decrease in the areal defect density facilitates the initiation of dislocation-driven deformation mechanisms in the PFC crystal.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Interstitial hydrogen enhances the mobility of some grain boundaries in tungsten

Segregation of interstitials at a grain boundary (GB) is known to generally lower its mobility. This phenomenon, called 'solute-drag', has important ramifications on the process of recrystallization and microstructural evolution. Here, we present predictions from molecular dynamics (MD) simulations which demonstrate that interstitial hydrogen in tungsten can in fact increase the mobility of some GBs which exhibit shear coupling. Assuming a disconnection-based mechanism, activation energies and pre-factors for disconnection nucleation are predicted from simulations of shear-coupled motion. In GBs where enhanced mobility is predicted, interstitial H reduces both the activation energy and the pre-factor for disconnection nucleation, thus effectively increasing the mobility. For GBs with diminished mobility, MD predicts that presence of interstitial H reduces the pre-factor and, in some cases, increases the activation energy. The reduction in the activation energy inferred from MD simulations are confirmed by nudged elastic band calculations. Temperature-dependent structural transitions are observed for some GBs, and the effect of interstitial H is found to change with the changes in structure. The effect of interstitial H is predicted to be complex and highly variable, providing some plausible explanations for experimental observations on the recrystallization of tungsten in presence of H-loaded plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Non-orthogonal computational grids for studying dislocation motion in phase field approaches

In this work, new non-orthogonal computational grids are implemented into a phase field model called Phase Field Dislocation Dynamics (PFDD). We demonstrate that the new non-orthogonal grid can accommodate multiple slip planes in either the face centered cubic (FCC) or body centered cubic (BCC) crystallographic systems. Here, we show that they avoid numerical errors induced when modeling glide on inclined slip planes in an orthogonal grid. The Gibbs effect that arises in the orthogonal or rotated orthogonal grids is substantially diminished when a non-orthogonal grid is employed. A few test cases demonstrate the effectiveness of using non-orthogonal grids in solving systems with multiple non-planar slip systems.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Parallel replica dynamics simulations of reactions in shock compressed liquid benzene

The study of the long-term evolution of slow chemical reactions is challenging because quantum-based reactive molecular dynamics simulation times are typically limited to hundreds of picoseconds. In this work, the extended Lagrangian Born-Oppenheimer molecular dynamics formalism is used in conjunction with parallel replica dynamics to obtain an accurate tool to describe the long-term chemical dynamics of shock-compressed benzene. Langevin dynamics has been employed at different temperatures to calculate the first reaction times in liquid benzene at pressures and temperatures consistent with its unreacted Hugoniot. Our coupled engine runs for times on the order of nanoseconds (one to two orders of magnitude longer than traditional techniques) and is capable of detecting reactions that are characterized by rates significantly slower than we could study before. At lower pressures and temperatures, we mainly observe Diels-Alder metastable reactions, whereas at higher pressures and temperatures we observe stable polymerization reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Dissociated vacancies and screw dislocations in MgO and UO 2 : atomistic modeling and linear elasticity analysis

Understanding the effect of dislocations on the mass transport in ionic ceramics is important for understanding the behavior of these materials in a variety of contexts. In particular, the dissociated nature of vacancies at screw dislocations, or more generally, at a wide range of low-angle twist grain-boundaries, has ramifications for the mechanism of defect migration and thus mass transport at these microstructural features. In this paper, a systematic study of the dissociated vacancies at screw dislocations in MgO is carried out. The important role of stress migration in the atomistic modeling study is identified. Another aspect of the current work is a rigorous treatment of the linear elasticity model. As a result, good agreement between the atomistic modeling results and the linear elasticity model is obtained. Furthermore, we demonstrate that the proposed vacancy dissociation mechanism can also be extended to more complicated ionic ceramics such as UO 2 , highlighting the generality of the mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Outstanding radiation resistance of tungsten-based high-entropy alloys

A body-centered cubic W-based refractory high entropy alloy with outstanding radiation resistance has been developed. The alloy was grown as thin films showing a bimodal grain size distribution in the nanocrystalline and ultrafine regimes and a unique 4-nm lamella-like structure revealed by atom probe tomography (APT). Transmission electron microscopy (TEM) and x-ray diffraction show certain black spots appearing after thermal annealing at elevated temperatures. TEM and APT analysis correlated the black spots with second-phase particles rich in Cr and V. No sign of irradiation-created dislocation loops, even after 8 dpa, was observed. Furthermore, nanomechanical testing shows a large hardness of 14 GPa in the as-deposited samples, with near negligible irradiation hardening. Theoretical modeling combining ab initio and Monte Carlo techniques predicts the formation of Cr- and V-rich second-phase particles and points at equal mobilities of point defects as the origin of the exceptional radiation tolerance.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Unprecedented irradiation resistance of nanocrystalline tungsten with equiaxed nanocrystalline grains to dislocation loop accumulation

Nanocrystalline metals are often postulated as irradiation tolerant materials due to higher grain boundary densities. The efficiency of these materials in mitigating irradiation damage is still under investigation. Here, we present an in-situ transmission electron microscopy with ion irradiation study on equiaxed 35 nm grained tungsten (NCW-35 nm) and compare its radiation tolerance, in terms of dislocation loop damage, to several other grades of tungsten with different grain sizes at two temperatures (RT and 1073 K). The NCW-35 nm was shown to possess significant higher radiation tolerance in terms of loop damage. As demonstrated by Kinetic Monte Carlo simulations, at least part of the higher radiation tolerance of the small grains is due to higher interstitial storage (at the grain boundaries) and defect recombination (in the grain interiors) in the small grain material. In addition, experimental observations reveal rapid and efficient dislocation loop absorption by the grain boundaries and this is considered the dominant factor for mass transport to the boundaries during irradiation, enabling the remarkable radiation tolerance of 35 nm grained tungsten. Furthermore, this study demonstrates the possibility of attaining high radiation tolerant materials, in terms of dislocation loop damage, by minimizing grain sizes in the nanocrystalline regime.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Influence of Chemistry and Misfit Dislocation Structure on Dopant Segregation at Complex Oxide Heterointerfaces

Complex oxide heterostructures and thin films have emerged as promising candidates for diverse applications. Lattice mismatch between the two oxides lead to the formation of misfit dislocations, which influence vital material features. Trivalent dopant segregation to misfit dislocations at semi-coherent oxide heterointerfaces, while not well understood, is anticipated to impact interface-governed properties. Atomistic simulations elucidating the influence of misfit dislocations on dopant segregation at SrTiO 3 /MgO heterointerfaces are reported. SrO- and TiO 2 -terminated interfaces that have differing misfit dislocation structure were considered for trivalent dopants segregation. At SrO-terminated interface, dopants tend to segregate toward but not precisely to the heterointerface, whereas at TiO 2 -terminated interface, dopants exhibit a thermodynamic preference to accumulate at the heterointerface. Most favorable segregation sites at SrO-terminated interface are located within the coherent terrace, whereas those at TiO 2 -terminated interface are at misfit dislocation intersections. Atomic layer chemistry and the resulting misfit dislocation structure at the heterointerface, along with concomitant strain at the heterointerface due to mismatched dopants, play a critical role in influencing the observed trends for dopant segregation. Overall, the present results offer a fundamental atomic scale perspective of dopant behavior at semi-coherent complex oxide heterointerfaces and the interplay between dopant chemistry, interface chemistry, and misfit dislocation structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗