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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Creep Resistant Martensitic Steels for Operation at High-Temperatures in Power Generation Applications

Increasing the temperature capabilities of ferritic/martensitic 9-12% Cr steels can help in increasing the operating temperature of land-based turbines and minimize the use of expensive high-temperature alloys in the hot section. A creep resistant martensitic steel, JMP, was developed with the potential to operate at or above 650°C. The design of the alloys originated from computational modeling for phase stability and precipitate strengthening using fifteen constituent elements. Cobalt was used for increased solid solution strengthening, Si for oxidation resistance and different W and Mo concentrations for matrix strength and stability. The JMP steels showed increases in creep life compared to MARBN/SAVE12AD at 650°C for testing at various stresses between 138 MPa and 207 MPa. On a Larson-Miller plot, the performance of the JMP steels surpasses that of state-of-the-art MARBN steel. Approximately 21 years of cumulative creep data are reported for the JMP steels which encompasses various compositions. The relationships between composition-microstructure-creep properties are discussed including characterization of microstructures after >20,000 hours in creep.

Detrois, Martin↗
DOE OSTI2023

Strength mechanisms and tunability in Al-Ce-Mg ternary alloys enabled by additive manufacturing

Al-Ce-based alloys are promising candidates for additive manufacturing (AM) due to their hot-cracking resistance and because they do not require heat treatment to obtain precipitation strengthening. Rapid solidification rates enabled by AM methods can lead to enhanced mechanical properties; however, the strengthening mechanisms over large composition ranges were unclear. Here, combinatorial synthesis by directed-energy deposition (DED) and hardness measurements were used to rapidly map the composition-dependent strength of the ternary Al-Ce-Mg system. Tensile testing and microstructure characterization of selected compositions were performed to elucidate the compositional dependence of the strengthening mechanisms. Al 11 Ce 3 precipitates were present in all cases, and the maximum hardness (1.25 GPa) was measured for the Al-8Ce-10Mg composition. A combination of (i) Hall-Petch strengthening, based on the FCC-matrix-phase cell size; (ii) particle strengthening, based on Al 11 Ce 3 volume fraction and size; and (iii) solid-solution strengthening, based on Mg composition of the matrix phase, were used to account for the measured strengths. Vickers hardness is shown to correlate well with ultimate tensile strength in these alloys, highlighting the value of surface-based techniques for rapid screening.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Computationally-Guided ODS Refractory HEAs via Additive Manufacturing

This document is the final report for ARPA-E ULTIMATE project DE-AR0001422. To achieve higher efficiency turbine operation, the RTX Technology Research Center (RTRC) explored the use of additive manufacturing (AM) to produce test specimens of novel high entropy alloys (HEA) enhanced with oxide dispersion strengthening (ODS). HEAs, with multiple principal elements, offer a vast alloy design space rich with unique properties especially enhanced solid solution strengthening. ODS alloys historically are some of the best performing materials for high temperature applications. Leveraging AM enables near net shape part production and incorporation of ODS into the alloy. Density, melting temperature, and elevated temperature strength properties of several novel HEA compositions were found to meet or exceed program targets; however, obtaining sufficient room temperature ductility in these alloys proved challenging. In order to obtain an alloy with sufficient ductility, the team explored more conventional refractory alloy compositions, focusing on a niobium based alloy. This inherently ductile alloy also satisfied program metrics for cost, density, and fracture toughness. Results showed the oxide dispersions increased high temperature strength, and improved creep resistance compared to the conventional alloy, though the program creep metric was not met. Further tuning of the alloy chemistry, and optimization of the oxide dispersion, is likely required to improve creep resistance.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Multimodal and multiscale strengthening mechanisms in Al-Ni-Zr-Ti-Mn alloy processed by laser powder bed fusion additive manufacturing

The unique thermokinetics of laser-powder bed fusion additive manufacturing (L-PBFAM) has been exploited for development of a novel high-strength Al-Ni-Ti-Zr-Mn alloy. The addition of 0.5 wt% Mn leads to extraordinary improvement in ultimate tensile strength (502 MPa) and work hardening due to the activation of two Mn-induced strengthening mechanisms. First, by a bimodal particle strengthening effect due to Al 31 Mn 6 Ni 12 nano-quasi-crystal particles rejected in inter-dendritic spaces and fibrous Al 3 Ni eutectic dendritic channels, which predominately contributes to the strength improvement, and second by solid solution strengthening from remaining Mn entrapped in Al. These mechanisms supplement the particle strengthening effect imparted by coherent and incoherent Al 3 (Ti,Zr) co-precipitates present at melt pool boundaries, dislocation strengthening due to solidification induced strain, and Hall-Petch and backstress strengthening effect due to heterogenous grain size distribution occurring at various length scales. In conclusion, the solidification dynamics and hierarchical heat distribution that are associated with L-PBFAM resulted in complex spatial variations in these strengthening phenomena and were investigated via a high-throughput multiscale structure–property correlation that involved thermokinetic simulation, X-ray diffraction, high-resolution nanoindentation mapping, and site-specific transmission electron microscopy of the alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Defect evolution in Ni and solid-solution alloys of NiFe and NiFeCoCr under ion irradiation at 16 and 300 K

Single-phase concentrated solid-solution alloys (SP-CSAs) have shown unique chemical complexity at the levels of electrons and atoms, and their defect evolution is expected to be different from conventional dilute alloys. Single crystals of Ni, NiFe and NiFeCoCr are chosen as model systems to understand the chemical complexity on defect formation and damage accumulation in SP-CSAs under ion irradiation. The high-quality crystals were irradiated at 16 and 300 K to different ion fluences, to form irradiated region with little to heavy damages. Additionally, the ion-induced damage was determined using Rutherford backscattering spectrometry technique along a channeling direction (RBS/C) and the level of lattice damage in irradiated Ni and SP-CSAs was quantified from Monte Carlo (MC) simulations. The results are interpreted using the Multi Step Damage Accumulation model to reveal material damage accumulation kinetics. Key findings of the study are that in case of room temperature irradiations the damage level measured for complex alloys at the highest irradiation fluence of 2 × 10 15 cm -2 (~3 dpa) is significantly higher than that obtained for pure nickel samples and suggest two-step damage accumulation process with a defect transformation taking place at a fluence of about 1.5 × 10 15 cm -2 . Furthermore, structural and damage kinetic differences clearly imply that, with increasing degree of chemical complexity and high solid-solution strengthening effects from Ni to NiFe and to NiFeCoCr, the enhanced lattice stiffness resists to randomization of atomic configurations and inhibits the growth of extended defects.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Examining the creep strengthening nanoprecipitation in novel highly reinforced heat resistant steels

Here we studied the creep strengthening nanoprecipitation in novel heat resistant steels strengthened by a high density of stable nanoprecipitates. The results show that the high number density of MX nanoprecipitates within the martensitic laths in these steels comes from the great amount of MX former elements present in their chemical compositions and the high dislocation density generated by the martensitic transformation that takes place during cooling after austenitization. These dislocations act as nucleation sites for these nanoprecipitates during the tempering applied after the austenitization and quenching. Atom probe tomography measurements show that these nanoprecipitates are rich in Nb, V, Cr and N for the HDSN1 and HDSN2 steels and V, Cr and N for the HDSN3 steel. The distribution of the nanoprecipitates within the martensitic laths suggests that the creep strengthening produced by the Nb, V, Cr and N nanoprecipitates in the HDSN1 and HDSN2 steels is more effective at pinning dislocations at high temperature than that obtained in the HDSN3 steel by the V, Cr and N nanoprecipitates. However, the high amount of W in the HDSN3 steel enhances the solid solution strengthening at high temperatures, resulting in a similar high temperature strength for all HDSN steels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Creep and Fatigue Characterization of High Strength Alloy Thin Sections in Advanced CO2 Heat Exchangers

The objective of this work was to characterize and model elevated temperature creep and fatigue behavior for thin sheet and foil forms of gamma-prime strengthened alloys in wrought form and as-processed folded and brazed constructions. This work was motivated by the demanding temperature and pressure service conditions of the GEN3 Concentrated Solar Power (CSP) and supercritical CO2 (sCO2) power cycle working fluid. More specifically, the possibility of leveraging the superior creep strength of gamma-prime alloys in folded-fin and brazed-plate heat exchanger constructions. Gamma-prime alloys represent a step-change in raw-material strength over solid-solution strengthened alloys. And the folded-fin and brazed-plate heat exchanger architecture is lightweight and leverages cost-effective material stock forms. The investigation contained two parallel paths. (1) The first is referred to as a fundamental investigation where Oak Ridge National Laboratory conducts uniaxial creep testing on thin sheet and foil in wrought form. This effort aimed to serve as a benchmark against a relatively sparse existing database and a baseline comparison for path number 2. (2) The second path is referred to as the practical investigation where Brayton Energy manufactures plate-fin heat exchangers and performs pressurized creep and fatigue testing. This effort aimed to de-risk heat exchanger manufacturing process for service under sCO2 CSP conditions. A total of 14 uniaxial creep tests were completed using Haynes 282 thin sheet and foil. A variety of heat treatments were specified to coincide with path number 2. Baseline metallography of test samples and creep strength performance are contained. Benchmarks relatively to existing thick-form Haynes 282 are made, as well as to other thin-form Nickel-based superalloys. Description of a wrought-form modeling approach for thin gamma-prime alloys is also discussed. A total of 11 pressurized creep and fatigue tests were completed successfully with Haynes 282 heat exchanger prototypes. Manufacturing processing details, testing details, testing results, and failure analysis are discussed. Additionally, creep modeling techniques to predict failure are discussed, and modeling to support technological-to-market. In conclusion, Haynes 282 foils were demonstrated to yield rupture two-to-three orders of magnitude higher than Haynes 230 foils under similar conditions. And the manufactured heat exchanger prototypes demonstrated strength similar to the wrought constituents. Both of which contribute to elevated performance potential or cost savings in practice. Discussion is included.

14 SOLAR ENERGY↗
DOE OSTI2023

The microstructure and He + ion irradiation behavior of novel low-activation W-Ta-Cr-V refractory high entropy alloy for nuclear applications

Microstructure and nanohardness of a nearly equimolar W-Ta-Cr-V high entropy alloy (HEA), as well as its irradiation response under He + irradiation, were investigated. The single-phase body-centered cubic nanostructured alloy with a 1 µm thick layer was fabricated on a silicon substrate using a magnetron sputtering method. The HEA film has a complex microstructure consisting of micrometric domains that exhibit internal nanostructure controlled by their crystal orientation. The measured nanohardness of the W-Ta-Cr-V alloy is 13 ± 2 GPa, which significantly exceeds the hardness of nanocrystalline tungsten as a result of the high solid-solution strengthening effect. In order to evaluate the irradiation resistance of the HEA film, the material was irradiated with 200 keV He + ions at room temperature, with two different ion fluences: 1 × 10 16 and 5 × 10 16 ions/cm 2 . Using transmission electron microscopy, a high density of extremely fine He bubbles is observed that were uniformly distributed in the matrix. The increase of He + ion fluence increased the density of bubbles, whereas their size remained at a similar level, which indicates that the damage proceeds by the nucleation of additional He bubbles, not by their growth.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A strong fracture-resistant high-entropy alloy with nano-bridged honeycomb microstructure intrinsically toughened by 3D-printing

Strengthening materials via conventional “top-down” processes generally involves restricting dislocation movement by precipitation or grain refinement, which invariably restricts the movement of dislocations away from, or towards, a crack tip, thereby severely compromising their fracture resistance. In the present study, a high-entropy alloy Al0.5CrCoFeNi is produced by the laser powder-bed fusion process, a “bottom-up” additive manufacturing process similar to how nature builds structures, with the microstructure resembling a nano-bridged honeycomb structure consisting of a face-centered cubic (fcc) matrix and an interwoven hexagonal net of an ordered body-centered cubic B2 phase. While the B2 phase, combined with high-dislocation density and solid-solution strengthening, provides strength to the material, the nano-bridges of dislocations connecting the fcc cells, i.e., the channels between the B2 phase on the cell boundaries, provide highways for dislocation movement away from the crack tip. Consequently, the nature-inspired microstructure imparts the material with an excellent combination of strength and toughness.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Unraveling the dislocation–precipitate interactions in high-entropy alloys

The precipitates play a significant role in not only enhancing the strength, but also maintaining the high toughness in alloys. However, the interactions of the nanoscale precipitates with dislocations in the high entropy alloys (HEAs) are difficult to observe directly by in-situ TEM experiments due to the limits of the resolution and time. Here, using atomic simulations we report the synergistic strengthening of the coherent precipitate and atomic-scale lattice distortion in the HEAs at cryogenic/elevated temperatures. The effects of temperature, chemical disorder, precipitate spacing, precipitate size, elemental segregation, and dislocation-cutting number on the critical stress for the dislocation to overcome a row of precipitates are studied. A random stacking fault energy landscape along the slip plane, the lattice distortion at different temperatures, and the interface/surface energy at various crystallographic orientations are obtained. Compared with the traditional metals and alloys, HEAs have the severe atomic-scale lattice distortions to generate the local high tensile/compressive stress fields. This complex stress causes the dislocation line to bend, and thus improves the dislocation slip resistance, resulting in the strong solid-solution strengthening. The stacking fault strengthening induced by the obvious difference of the stacking fault energies between the HEA matrix and precipitate (within the inner of the HEA matrix), and the formation of the antiphase domain boundary contribute to the high strength. The precipitate embedded by the solute atoms produces the strong lattice distortion to enhance the dislocation slip resistance at high temperatures. Hence, the current results provide the mechanistic insight into the phenomenon that the coherent precipitate combined with the severe atomic-scale lattice distortion can enhance the strength at cryogenic/elevated temperatures to further broaden the scope of applications of advanced HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

In-situ investigation of strengthening and strain hardening mechanisms of Cu-added medium-Mn steels by synchrotron-based high-energy X-ray diffraction

A novel Cu-added medium-Mn steel with a chemical composition of Fe–0.27C–9.1Mn–1.86Al–3.3Cu (wt.%) was designed and subjected to intercritical annealing (IA) temperature range from 620 °C to 680 °C for 1 h. The ultimate tensile strength (UTS) increases and the yielding strength (YS) decreases with the IA temperature increasing. The YS of 824 MPa, UTS of 1222 MPa, total elongation (TE) of 55%, and product of strength and elongation (PSE) of 67.2 GPa·% are achieved after IA at 660 °C. Transmission electron microscopy confirmed that Cu-rich nanoparticles precipitate in the ferrite. The in-situ high-energy X-ray diffraction (HE-XRD) experiments show that at the beginning of plastic deformation, both austenite and ferrite bear the applied load. The load is mainly undertaken by martensite with effective transformation-induced plasticity (TRIP) effect triggered. The YS of ferrite is significantly higher than that of austenite. The individual contribution of solid solution strengthening, grain refinement strengthening, dislocation strengthening, and precipitation strengthening in ferrite and austenite is analyzed. The discrepancy between the YS of ferrite and austenite is mainly attributed to the precipitation strengthening due to the Cu-rich nanoparticles precipitation. The moderate mechanical stability and the collaboration of TRIP and twinning-induced plasticity (TWIP) effects of austenite contributed to the enhanced strain hardening capability and resulted in large ductility.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Microstructure and mechanical behavior of a TiC nanoprecipitate strengthened V Alloy

The V-4Cr-4Ti (V44) alloys have been proposed as the prime candidate structural material for self-cooled liquid Li blanket and other designs for fusion energy applications. However, the applications of the V44 alloy are limited to a narrow operation temperature window, due to reduction in creep strength at or above 700 °C and susceptibility to irradiation hardening and embrittlement when irradiated below 400 °C. Here, in this work, we explore the feasibility of designing a novel V alloy to form a high number density of TiC nanoprecipitates, in order to simultaneously improve creep strength and provide defect sinks to mitigate irradiation hardening. Computational thermodynamics was used to design a new alloy (V44C) to achieve our goal of high TiC nanoprecipitates density within the alloy V44 matrix. To ensure scalability, the new alloy was made through arc-melting and ingot-casting followed by hot forging, cold rolling and heat treatments of homogenization and precipitation aging. The microstructure was characterized by SEM, TEM, XRD and APT, confirming the existence of nanoprecipitates predicted in the thermodynamic calculations. In addition to microstructural evaluation tensile properties at room temperature and 700 °C, and Charpy impact energy at room temperature were measured. The microstructure and mechanical properties were then compared with those from a historic reference V44 alloy. The tensile strength improvement in V44C was rationalized based on particle and solid solution strengthening mechanism. The fracture behavior was discussed based on the fractography results and necking deformation behavior.

Alloys development↗
DOE OSTI2021

Superior High-Temperature Strength in a Supersaturated Refractory High-Entropy Alloy

Refractory high-entropy alloys (RHEA) show promising applications at high temperatures. However, achieving high strengths at elevated temperatures above 1,173K is still challenging due to heat softening. Using intrinsic material characteristics as the alloy-design principles, a single-phase body-centered-cubic (BCC) CrMoNbV RHEA with high-temperature strengths (beyond 1,000 MPa at 1,273 K) is designed, superior to other reported RHEAs as well as conventional superalloys. The origin of the high-temperature strength is revealed by in-situ neutron scattering, transmission-electron microscopy, and first-principles calculations. The CrMoNbV’s elevated-temperature strength retention up to 1,273 K arises from its large atomic-size and elastic-modulus mismatches, the insensitive temperature dependence of elastic constants, and the dominance of non-screw character dislocations caused by the strong solute pinning, which makes the solid-solution strengthening pronounced. The alloy-design principles and the insights in this study pave the way to design RHEAs with outstanding high-temperature strength.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Creep-Resistant Ferritic-Martensitic Steels for Power Plant Applications

Creep-resistant ferritic-martensitic steels are essential materials used in power plants for electricity generation. The efficiency and emissions of the plant are closely related to the operating temperature. Materials used in the hottest sections are one of the main limiting factor for plant operation at 650 °C. This review describes the recent development of creep-resistant ferritic-martensitic steels from a large dataset of in-house research. The findings are tied to available literature for discussion. A first steel, CPJ-7, was developed with an operating temperature approaching 650 °C, and a refined design, JMP, showed the potential to operate at 650 °C. Approximately fifty different ingots, each weighing ~ 7 kg, were vacuum induction melted and processed. Overall, wrought and cast versions of CPJ-7 present superior creep properties when compared to wrought and cast versions of COST alloys for steam turbine and P91/92 for boiler applications. The prolonged creep life was attributed to slowing down the process of the destabilization of the MX and M 23 C 6 precipitates at 650 °C. The cast version of CPJ-7 also revealed superior mechanical performance, above commercially available cast 9% Cr martensitic steel or derivatives. Following the work on CPJ-7, the JMP steels were designed with higher Co for increased solid solution strengthening, Si for oxidation resistance and increased W for matrix strength and stability. The JMP steels showed increases in creep life compared to CPJ-7 between 118 and 150% at 650 °C for testing at various stresses between 138 and 207 MPa. On a Larson–Miller plot, the performance of the JMP steels surpasses that of state-of-the-art MARBN steel. The influence of various elements within the composition of the alloys on the microstructure and mechanical properties is discussed. This review presents approximately 420,000 h of in-house creep testing, the equivalent of almost 50 years of cumulative creep tests.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mechanisms for high creep resistance in alumina forming austenitic (AFA) alloys

Castable alumina forming austenitic (AFA) alloys have demonstrated superior creep life and oxidation resistance at temperatures exceeding 800⁰C. Despite the success in the applicability of these alloys in extreme environments, there is a limited understanding of the deformation modes and the influence of each alloying element guiding the alloy design strategies that could further enhance the creep strength of these AFA alloys, particularly at temperatures at and above 900⁰C. In this study, we reveal the mechanism underpinning the superior creep performance of castable AFA alloys that involves suppressing primary carbide formation through minor compositional modification. This approach results in a three-fold increase in creep strength at 900⁰C and 50 MPa. Here, by employing integrated characterization techniques, we analyzed the microstructures of two AFA alloys, both before and after the creep process. We discovered that the suppression of primary carbides permits the in-situ clustering of now-available interstitial elements such as C, Si, and O during high-temperature creep. This improved solid solution strengthening and reduced stacking fault energy of the alloy. Moreover, it also enabled controlled secondary carbide formation during testing, further improving the creep resistance. These findings underline the important interplay between alloy composition, microstructure, and creep properties, and offer a promising design strategy for developing economical high-temperature Fe-based alloys suitable for advanced applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Nanotwinned alloys under high pressure

Nanotwinned alloys are of interest due to their high strength and ductility, but twin boundaries may not be stable under shear. Computational studies indicate that high hydrostatic pressure may suppress detwinning mechanisms. Here, in this study, we investigate the microstructural changes of nanotwinned-nanocrystalline copper-nickel and Inconel 725 alloys under quasi-hydrostatic pressures up to 50 gigapascals (GPa). The alloys are compressed in a diamond anvil cell. In-situ x-ray diffraction (XRD) and ex-situ transmission electron microscopy (TEM) were employed to monitor microstructural changes. Twin boundary deformation and grain growth occur at 11.4 GPa quasi-hydrostatic pressure in the copper-nickel alloy. Molecular dynamics (MD) simulations reveal that hydrostatic pressure causes elevated local shear stress at grain boundaries, which leads to atomic rearrangements. A superposition of hydrostatic and deviatoric pressures lead to partial dislocation mediated twin boundary migration. In contrast, the Inconel 725 alloy showed stable twin and grain boundaries up to a quasi-hydrostatic pressure of 12.7 GPa. Texture, high solid solution strengthening, and low stacking fault energy are hypothesized to the enhanced microstructural stability in Inconel 725.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A transport-based framework for solidification cracking in Ni-based superalloys processed by laser powder bed fusion

Solidification cracking remains a persistent barrier to laser powder bed fusion (LPBF) processing of solid-solution-strengthened (SSS) Ni-based superalloys and is commonly attributed to carbide formation, liquation-type failure, or elemental segregation. In this work, the cracking behavior of three SSS Ni-based superalloys—Inconel 625 (625), Inconel 617 (617), and Haynes 230 (230)—is examined under comparable LPBF conditions to evaluate the origins of their cracking susceptibility. Carbides were present in both 625 and 230, yet cracking behavior differed significantly. MC-type carbides in 625 remain discrete and preserve liquid connectivity, whereas Cr-rich M23C6 carbides in 230 form at cellular triple junctions that bottleneck the interdendritic liquid network, influencing cracking through liquid connectivity rather than as an independent cause. Alloy 617 exhibited anomalous segregation without resolvable secondary phases yet cracked mildly, indicating that extensive carbide formation is not a prerequisite for cracking. To rationalize these observations, a transport-limited framework is proposed in which cracking occurs when terminal-liquid feeding cannot accommodate solidification-induced strain; among the mechanisms evaluated, this framework is most consistent with the physical constraints imposed by LPBF solidification. Transport-based crack-susceptibility indexes incorporating permeability, viscosity, and solidification kinetics distinguish the alloy hierarchy; permeability ratios Krat increased from approximately 7 (625) to 11.5 (617) and 14.5 (230), with corresponding increases in the μ-weighted mushy zone risk index (CSIMZRM). These results are consistent with transport-limited liquid feeding as a rate-limiting contributor to solidification cracking in LPBF-processed SSS Ni-based superalloys, providing a physically grounded basis for alloy and process design.

Hyer, Holden [ORNL] (ORCID:0000000343915561)↗
DOE OSTI2026

Edge dislocation mediated anomalous charge transfer in face centered cubic high entropy alloys

The charge transfer in alloys dictates their structural and functional properties. The presence of the line defect can influence the charge transfer characteristics in alloys. The edge dislocation-volume misfit interaction in high entropy alloys is a critical area of interest concerning the development of accurate solid solution strengthening models for these materials. The evolution of the volume misfit of atoms is either studied empirically using Vegard's law or mechanistically using \emph{ab initio} calculations, without considering the effect of edge dislocation on charge transfer explicitly. In this work, we show the influence of edge dislocation on the charge transfer in CoCrFeMnNi, CoCrNi and CoNi using large-scale \emph{ab initio} calculations. The anomalous charge transfer characteristics, in terms of deviations from electronegativity trends, are demonstrated, which are dictated by electronegativity equalisation rather than pair-atom interactions. The deviation of atomic volume in the compressive and tensile stress regions of the edge dislocation is rationalised in terms of anomalous magneto-volume fluctuations in such alloys.

Ghosh, Swarnava [ORNL] (ORCID:0000000338005264)↗