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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Effect of local chemical order on the irradiation-induced defect evolution in CrCoNi medium-entropy alloy

High- (and medium-) entropy alloys have emerged as potentially suitable structural materials for nuclear applications, particularly as they appear to show promising irradiation resistance. Recent studies have provided evidence of the presence of local chemical order (LCO) as a salient feature of these complex concentrated solid-solution alloys. However, the influence of such LCO on their irradiation response has remained uncertain thus far. Here, in this work, we combine ion irradiation experiments with large-scale atomistic simulations to reveal that the presence of chemical short-range order, developed as an early stage of LCO, slows down the formation and evolution of point defects in the equiatomic medium-entropy alloy CrCoNi during irradiation. In particular, the irradiation-induced vacancies and interstitials exhibit a smaller difference in their mobility, arising from a stronger effect of LCO in localizing interstitial diffusion. This effect promotes their recombination as the LCO serves to tune the migration energy barriers of these point defects, thereby delaying the initiation of damage. These findings imply that local chemical ordering may provide a variable in the design space to enhance the resistance of multi-principal element alloys to irradiation damage.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Designing Nuclear Fuels with a Multi-Principal Element Alloying Approach

Previous research has shown that multi-principal element alloys (MPEAs) using chromium, molybdenum, niobium, tantalum, titanium, vanadium, and zirconium can form stable body-centered-cubic (BCC) structures across a large temperature region (25°C to 1000°C). This is the same crystal structure as γ-uranium (U), which has shown desirable thermal and irradiation behavior in previous alloy fuel research. It is hypothesized then that the MPEA alloying approach can be used to produce a stable BCC uranium-bearing alloy and to retain its stability throughout anticipated operating regimes of power-producing reactors. Candidate elements were assessed using Monte Carlo N-Particle (MCNP) analysis to determine uranium densities necessary to make the alloy an economically viable fuel compared to conventional fuel forms. Following neutronic considerations, materials property databases and empirical predictors were used to determine the compositions with a high potential to form a BCC solid solution alloy. The final four alloys were MoNbTaU 2 , MoNbTiU 2 , NbTaTiU 2 , and NbTaVU 2 , which were cast using arc melting of raw elemental foils and chunks. Characterization of the fabricated alloys included scanning electron microscopy, X-ray diffraction, energy dispersive X-ray spectroscopy, and transmission electron microscopy. The results showed a two-phase system with a U-rich matrix phase surrounding the refractory precipitates. The U phase was found to contain varying concentrations of the alloying elements and was a BCC γ-U phase. These results warrant further research to identify ideal compositions for use as an advanced alloy fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Volume collapse phase transitions in cerium-praseodymium alloys under high pressure

Cerium-12at%Praseodymium(Ce 0.88 Pr 0.12 ) and Ce-50at%Praseodymium(Ce 0.50 Pr 0.50 ) alloy samples that contain a random solid-solution of Ce (4f1 (J=5/2)) and Pr (4f2 (J=4)) localized f-states have been studied by angle dispersive x-ray diffraction in a diamond anvil cell to a pressure of 65 GPa and 150 GPa respectively using a synchrotron source. Ce 0.88 Pr 0.12 alloy crystallizes in a face-centered cubic (γ-phase) structure at ambient conditions, while Ce 0.50 Pr 0.50 alloy crystallizes in the double hexagonal close packed (dhcp) structure at ambient conditions. Two distinct volume collapse transitions are observed in Ce 0.88 Pr 0.12 alloy at 1.5 GPa and 18 GPa with volume change of 8.5% and 3% respectively. In contrast, Ce 0.50 Pr 0.50 alloy shows only a single volume collapse of 5.6% at 20 GPa on phase transformation to α-Uranium structure under high pressure. Electrical transport measurements under high pressure show anomalies in electrical resistance at phase transitions for both compositions of this alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Development of Xe and Kr empirical potentials for CeO 2 , ThO 2 , UO 2 and PuO 2 , combining DFT with high temperature MD

In this study, the development of embedded atom method (EAM) many-body potentials for actinide oxides and associated mixed oxide (MOX) systems has motivated the development of a complementary parameter set for gas-actinide and gas-oxygen interactions. A comprehensive set of density functional theory (DFT) calculations were used to study Xe and Kr incorporation at a number of sites in CeO 2 , ThO 2 , UO 2 and PuO 2 . These structures were used to fit a potential, which was used to generate molecular dynamics (MD) configurations incorporating Xe and Kr at 300 K, 1500 K, 3000 K and 5000 K. Subsequent matching to the forces predicted by DFT for these MD configurations was used to refine the potential set. This fitting approach ensured weighted fitting to configurations that are thermodynamically significant over a broad temperature range, while avoiding computationally expensive DFT-MD calculations. The resultant gas potentials were validated against DFT trapping energies and are suitable for simulating combinations of Xe and Kr in solid solutions of CeO 2 , ThO 2 , UO 2 and PuO 2 , providing a powerful tool for the atomistic simulation of conventional nuclear reactor fuel UO 2 as well as advanced MOX fuels.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Quantitative analysis of time-resolved microwave conductivity data

Flash-photolysis time-resolved microwave conductivity (fp-TRMC) is a versatile, highly sensitive technique for studying the complex photoconductivity of solution, solid, and gas-phase samples. The purpose of this paper is to provide a standard reference work for experimentalists interested in using microwave conductivity methods to study functional electronic materials, describing how to conduct and calibrate these experiments in order to obtain quantitative results. The main focus of the paper is on calculating the calibration factor, K, which is used to connect the measured change in microwave power absorption to the conductance of the sample. We describe the standard analytical formulae that have been used in the past, and compare them to numerical simulations. This comparison shows that the most widely used analytical analysis of fp-TRMC data systematically under-estimates the transient conductivity by ~60%. We suggest a more accurate semi-empirical way of calibrating these experiments. However, we emphasize that the full numerical calculation is necessary to quantify both transient and steady-state conductance for arbitrary sample properties and geometry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Compression mechanisms of ferroelectric PbTiO 3 via high pressure neutron scattering

Switchable atomic displacements generate electric dipole moments in ferroelectric materials utilized in many contemporary devices. Lead titanate, a perovskite oxide with formula PbTiO 3 , has been referred to as a textbook example of a prototype displacive ferroelectric and is a testing platform of widely used models of piezoelectric response of complex solid-solutions. PbTiO 3 has been addressed by experimental and computational studies, often with apparently conflicting conclusions. To date, hydrostatic pressure experiments have been interpreted in terms of a model in which the dipole moments gradually diminish with increasing pressure until a transition to a cubic phase, characterized by a zero average dipole moment, occurs. Additionally, the model unrealistically assumes an even compression of the crystal. Here we show by high-pressure neutron powder diffraction measurements that a fast and slow shrinkage of 12-oxygen cages around Pb and octahedra around Ti, respectively, takes place. A phase diagram consolidating earlier and present results is given.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Metal–insulator transition in composition-tuned nickel oxide films

Abstract Thin films of the solid solution Nd 1 − x La x NiO 3 are grown in order to study the expected 0 K phase transitions at a specific composition. We experimentally map out the structural, electronic and magnetic properties as a function of x and a discontinuous, possibly first order, insulator–metal transition is observed at low temperature when x = 0.2. Raman spectroscopy and scanning transmission electron microscopy show that this is not associated with a correspondingly discontinuous global structural change. On the other hand, results from density functional theory (DFT) and combined DFT and dynamical mean field theory calculations produce a 0 K first order transition at around this composition. We further estimate the temperature-dependence of the transition from thermodynamic considerations and find that a discontinuous insulator–metal transition can be reproduced theoretically and implies a narrow insulator–metal phase coexistence with x . Finally, muon spin rotation ( µ SR) measurements suggest that there are non-static magnetic moments in the system that may be understood in the context of the first order nature of the 0 K transition and its associated phase coexistence regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Effective pair potential for random fcc CoCrFeMnNi alloys

The single-phase equiatomic CoCrFeMnNi alloy is a random solid solution of five elements on the face-centered cubic lattice, whose pure constituents crystallize in very different structures and exhibit diverse magnetic properties. Due to the randomness of the alloy, 80% of nearest neighbor bonds are between unlike elements and thus the details of bonding in pure structures are less important. The elastic moduli of this alloy give rise to small Cauchy pressure C 12 - C 44 , which suggests that the dominant part of bonding may be described by a simple pair potential. We test this hypothesis by developing a long-range Lennard-Jones potential in which the equilibrium crystal structures of pure constituents are taken as reference. The standard mixing rules for regular solutions are then adopted to obtain parameters for bonds between unlike elements in the quinary system. The transferability of this potential to quaternary CoCrFeNi, ternary CoCrNi, and binary FeNi alloys is investigated and the predictions compared with experiments and density functional theory calculations. By sampling over a large number of random configurations, we investigate the effect of compositional randomness on misfit volumes, energies of point defects and stacking faults, and the dislocation friction stresses experienced by moving edge and screw dislocations.

Materials Science↗
DOE OSTI2021

New insight into strain and composition of BaZrO 3 nanorods in REBCO superconductor

We report on strain and composition effects associated with growth of self-assembled BaZrO 3 (BZO) nanorods in REBa 2 Cu 3 O 7–δ (REBCO) superconductors (RE = rare earth = Y and Gd), which have a profound effect on flux pinning and in-field critical current performance. The a-b plane mismatch between BZO and REBCO is never fully coherently accommodated. Instead, the nanorods always assume a size at least one unit cell smaller than the corresponding 'hole' in the REBCO matrix, thus providing deep minima of in-plane mismatch strain. Next, we show that the nominal BZO nanorods are in fact solid solution Ba 2+ (Zr 4+ 1–z RE 3+ z )O 3–δ perovskite, thus strongly affecting the stoichiometry and relative amounts of REBCO and BZO. We demonstrate that by varying only the Ba content in the nominal composition of 15 mol.% BZO + REBCO, the unit cell density of BZO can be tuned from 5% to 23%, and the linear density of RE 2 O 3 (REO) precipitates from 18 to 1 μm –1 . Furthermore, the results explain the wide range of pinning performances observed for the same nominal amount of Zr addition and provide insight into the mechanisms behind the complex phenomenon of growth of nanorods by self-assembly in REBCO superconductors.

2G-HTS↗
DOE OSTI2020

Laser metal deposition of refractory high-entropy alloys for high-throughput synthesis and structure-property characterization

Progress in materials development is often paced by the time required to produce and evaluate a large number of alloys with different chemical compositions. This applies especially to refractory high-entropy alloys (RHEAs), which are difficult to synthesize and process by conventional methods. To evaluate a possible way to accelerate the process, high-throughput laser metal deposition was used in this work to prepare a quinary RHEA, TiZrNbHfTa, as well as its quaternary and ternary subsystems by in-situ alloying of elemental powders. Compositionally graded variants of the quinary RHEA were also analyzed. Our results show that the influence of various parameters such as powder shape and purity, alloy composition, and especially the solidification range, on the processability, microstructure, porosity, and mechanical properties can be investigated rapidly. The strength of these alloys was mainly affected by the oxygen and nitrogen contents of the starting powders, while substitutional solid solution strengthening played a minor role.

additive manufacturing↗
DOE OSTI2023

Will high-entropy carbides and borides be enabling materials for extreme environments?

Abstract The concept of multi-principal component has created promising opportunities for the development of novel high-entropy ceramics for extreme environments encountered in advanced turbine engines, nuclear reactors, and hypersonic vehicles, as it expands the compositional space of ceramic materials with tailored properties within a single-phase solid solution. The unique physical properties of some high-entropy carbides and borides, such as higher hardness, high-temperature strength, lower thermal conductivity, and improved irradiation resistance than the constitute ceramics, have been observed. These promising properties may be attributed to the compositional complexity, atomic-level disorder, lattice distortion, and other fundamental processes related to defect formation and phonon scattering. This manuscript serves as a critical review of the recent progress in high-entropy carbides and borides, focusing on synthesis and evaluations of their performance in extreme high-temperature, irradiation, and gaseous environments.

36 MATERIALS SCIENCE↗
DOE OSTI2026

TEM Approaches for Microstructure-Informed Prediction of Mechanical Properties in Structural Alloys

Predicting the mechanical performance of structural alloys from their evolving microstructure remains a major challenge in materials science, particularly for nuclear structural materials, where irradiation-induced defects span multiple types and length scales and interact through complex mechanisms. The dispersed barrier hardening (DBH) [1] and Friedel–Kroupa–Hirsch (FKH) [2,3] models have been widely used to evaluate the hardening contributions of individual obstacles and to estimate tensile strength from quantified microstructures; however, when multiple size-dependent obstacles coexist and evolve, predicting temperature-dependent tensile strength becomes significantly more complex, and a fully consistent hardening model is still lacking. Transmission electron microscopy (TEM) plays a central role in refining hardening models and enabling predictive assessments of tensile strength evolution by providing quantitative characterization of dislocations, irradiation-induced defects (e.g., dislocation loops and cavities), precipitates, and grain structure (Fig. 1.). These experimentally measured defect densities are incorporated into physically based hardening models with size- and shape- dependent obstacle strengths [4], using root-sum-square superposition for obstacles of comparable strength and linear superposition for dissimilar ones [5]. In addition, recent advances in TEM [6-8], including high-resolution imaging, 4D-STEM strain mapping, EDS/EELS elemental analysis, and flash-polishing-based TEM specimen preparation and extraction-replica methods (Fig. 2), further improve the accuracy of microstructural quantification. By comparison with prior studies as well as our own results, we show that when TEM-derived microstructural information is carefully integrated with physically grounded hardening models, yield strength (or irradiation-induced hardening) measured at room temperature can be predicted with good quantitative agreement across multiple alloy classes. In-situ TEM combined with high-temperature mechanical testing represents an important next step for refining hardening models by directly probing dislocation–obstacle interactions across varying irradiation doses and temperatures [9]. Because the barrier strength factor (α) depends on both temperature and obstacle size, it should not be treated as a constant fitting parameter; rather, it must be explicitly evaluated to achieve physically meaningful predictions of mechanical behaviour at operating temperatures. This presentation therefore discusses why all strengthening contributions (e.g., Peierls stress, solid-solution strengthening, voids, bubbles, dislocation loops, dislocation lines, and grain boundaries) must be considered collectively, why appropriate superposition methods are essential when obstacles possess different barrier strength factors, how hardness measurements can be meaningfully related to tensile properties, and how TEM-derived microstructural information can be systematically incorporated into hardening models. More broadly, it outlines a pathway toward microstructure-informed prediction of mechanical properties and supports the goal of establishing science-based tools for evaluating structural materials in extreme environments [10].

Lin, Yan-Ru [ORNL] (ORCID:0000000339991473)↗
DOE OSTI2021

Kinetics of solid–liquid interface motion in molecular dynamics and phase-field models: crystallization of chromium and silicon

The results of molecular dynamics (MD) simulations of the crystallization process in one-component materials and solid solution alloys reveal a complex temperature dependence of the velocity of the crystal–liquid interface featuring an increase up to a maximum at 10–30% undercooling below the equilibrium melting temperature followed by a gradual decrease of the velocity at deeper levels of undercooling. At the qualitative level, such non-monotonous behaviour of the crystallization front velocity is consistent with the diffusion-controlled crystallization process described by the Wilson–Frenkel model, where the almost linear increase of the interface velocity in the vicinity of melting temperature is defined by the growth of the thermodynamic driving force for the phase transformation, while the decrease in atomic mobility with further increase of the undercooling drives the velocity through the maximum and into a gradual decrease at lower temperatures. At the quantitative level, however, the diffusional model fails to describe the results of MD simulations in the whole range of temperatures with a single set of parameters for some of the model materials. The limited ability of the existing theoretical models to adequately describe the MD results is illustrated in the present work for two materials, chromium and silicon. It is also demonstrated that the MD results can be well described by the solution following from the hodograph equation, previously found from the kinetic phase-field model (kinetic PFM) in the sharp interface limit. The ability of the hodograph equation to describe the predictions of MD simulation in the whole range of temperatures is related to the introduction of slow (phase field) and fast (gradient flow) variables into the original kinetic PFM from which the hodograph equation is obtained. The slow phase-field variable is responsible for the description of data at small undercoolings and the fast gradient flow variable accounts for local non-equilibrium effects at high undercoolings. The introduction of these two types of variables makes the solution of the hodograph equation sufficiently flexible for a reliable description of all nonlinearities of the kinetic curves predicted in MD simulations of Cr and Si. This article is part of the theme issue ‘Transport phenomena in complex systems (part 1)’.

Science & Technology - Other Topics↗
DOE OSTI2016

Thermoelectric Properties of Mg 2 ( Ge , Sn ) : Model and Optimization of Z T

Here, we report an investigation of the thermoelectric properties of Mg 2 Ge 1 - x Sn x solid solution with x = 0.5 using models based on first-principles calculations and experimental data. The model gives transport properties including the figure of merit Z T as functions of carrier concentration and temperature. Moreover, the model for the n -type predicts high Z T at optimized doping, and suggests that the Z T value can exceed 2 at T = 1000 K .

36 MATERIALS SCIENCE↗
DOE OSTI2018

Ce 3 - x Mg x Co 9 : Transformation of a Pauli Paramagnet into a Strong Permanent Magnet

In this article we report on the synthesis of single-crystal and polycrystalline samples of Ce 3-x Mg x Co 9 solid solution (0 ≤ x ≲ 1.4) and characterization of their structural and magnetic properties. The crystal structure remains rhombohedral in the whole composition range and Mg partially replaces Ce in the 6c site of the CeCo 3 structure. Ferromagnetism is induced by Mg substitutions starting as low as x = 0.18 and reaching a Curie temperature as high as 450 K for x = 1.35 . Measurements on single crystals with x = 1.34 and T C = 440 K indicate an axial magnetic anisotropy with an anisotropy field of 6 T and a magnetization of 6 μ B /f.u. at 300 K. Coercicity is observed in the polycrystalline samples consistent with the observed axial magnetic anisotropy. Our discovery of ferromagnetism with large axial magnetic anisotropy induced by substituting a rare-earth element by Mg is a very promising result in the search of inexpensive permanent-magnet materials and suggests that other nonmagnetic phases, similar to CeCo 3 , may also conceal nearby ferromagnetic phases.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Sr-induced dipole scatter in Ba x Sr 1– x TiO 3 : Insights from a transferable-bond valence-based interatomic potential

In order to design next-generation ferroelectrics, a microscopic understanding of their macroscopic properties is critical. One means to achieve an atomistic description of ferroelectric and dielectric phenomena is classical molecular dynamics simulations. Previously, we have shown that interatomic potentials based on the bond valence molecular dynamics method can be used to study structural phase transitions, ferroelectric domain nucleation, and domain wall migration in several perovskite oxides and fixed-composition binary and ternary alloys. Most modern devices, however, use variable-composition perovskite oxide alloys such as Ba x Sr 1– x TiO 3 (BST). Here, we extend our bond valence approach to BST solid solutions and, in so doing, show that the potential parameters for each element are transferable between materials with different x . Using this potential, we perform bond valence molecular dynamics simulations investigating the temperature and composition dependence of the lattice constants, Ti displacements, and ferroelectric polarization of BST and find that our predictions match experiments and first-principles theory. Additionally, based on a detailed analysis of local dipole distributions in rhombohedral BST, we demonstrate that substitution of Sr for Ba scrambles dipoles, reduces global polarization, and enhances the order-disorder character of the ferroelectric-paraelectric phase transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Averaged cluster approach to including chemical short-range order in KKR-CPA

The single-site Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) ignores short-range ordering present in disordered metallic systems. Here in this paper, we establish a technique to fix this shortcoming by embedding an averaged cluster that displays chemical short-range order (SRO). The degree of SRO can be tuned by externally defined order parameters. This averaged cluster can be embedded in the single-site CPA medium or a self-consistently obtained effective medium that contains SRO information. The validity of this method is demonstrated by applying it to two alloy systems—the CuZn body-centered cubic (BCC) solid solution, and AlCrTiV, a four-element BCC high entropy alloy. A comparison between the non-self-consistent and self-consistent modes is also provided for the two above-mentioned systems. We make the code available on the internet. Planned extensions to this paper are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Phonon dispersion throughout the iron spin crossover in ferropericlase

Ferropericlase (Fp), (Mg 1– x Fex)O, is the second most abundant phase in the Earth's lower mantle. At relevant pressure-temperature conditions, iron in Fp undergoes a high spin (HS), $\textit{S}$ = 2, to low spin (LS), $\textit{S}$ = 0, state change. The nature of this phenomenon is quite well understood now, but there are still basic questions regarding the structural stability and the existence of soft phonon modes during this iron state change. General theories exist to explain the volume reduction, the significant thermoelastic anomalies, and the broad nature of this HS-LS crossover. These theories make extensive use of the quasiharmonic approximation. Therefore, dynamical and structural stability is essential to their validity. Here, we investigate the vibrational spectrum of Fp throughout this spin crossover using ab initio density-functional theory $+U_{sc}$ calculations. We address vibrational modes associated with isolated and (second-)nearest-neighbor iron ions undergoing the HS-LS state change. As expected, acoustic modes of this solid solution are resilient, while optical modes are the most affected. In this work, we show that there are no soft phonon modes across this HS-LS crossover, and Fp is dynamically stable at all relevant pressures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗