Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “bcc”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Revisiting the SGTE lattice stability of bcc aluminum

The CALPHAD framework rests on the ability to assign well-defined free energies to all phases, including mechanically unstable ones. Given the experimental difficulties associated with the latter, researchers have turned to computational methods to obtain a theoretically justified definition of the free energy of mechanically unstable phases. Recently, a method called “inflection detection” has been shown to yield free energies that are broadly consistent with the current SGTE (Scientific Group Thermodata Europe) standard for pure elements, which were obtained through an extrapolation of stable solid solutions free energies towards unstable end members. Despite this general agreement, apparent failures for a few elements stand out, notably for the bcc–fcc enthalpy difference for the common element Al. Furthermore we revisit the definition of the bcc Al enthalpy and show that a careful CALPHAD-based analysis of enthalpy trends in five different mechanically stable binary solid solutions in fact does agree very well with the inflection-detection approach.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals

Understanding and predicting deformation twinning contributions to plastic deformation in BCC metals has been a long-standing challenge due to the interplay with dislocation slip and non-Schmid effects that render an asymmetry under tension and compression. This paper uses molecular dynamics simulations to understand the effect of unloading and grain orientation on deformation twinning in a nanocrystalline Fe (nc-Fe) system as a model BCC metal. The nc-Fe system is loaded under uniaxial stress tension and compression to understand the effect of grain orientation (Schmid effects) on deformation twinning behavior and the tension/compression asymmetry (non-Schmid effects). A new virtual texture analysis “VirTex” tool is used to understand the role of grain orientation on the nucleation of twins and their contributions to the observed stress–strain response. For certain grain orientations, the twinnability is observed to be different in tension and compression. In addition, the flow stress accommodation from twins in certain grains is observed to be different in tension and compression and different from that for the grains. Subsequent unloading leads to detwinning in the deformed microstructures, where the extent of detwinning depends on the strain from which the system is unloaded and on the morphology of the twin. Lastly, the simulations are carried out to analyze the role of the Schmid factor on the twinnability and asymmetry in tension and compression.

Kannan, Aadhithyan [University of Connecticut, Sto↗
DOE OSTI2025

Radiation-reduced diffusion of Nd in bcc Fe

Here, this study combines ab initio calculations and kinetic Monte Carlo simulations to investigate the bulk diffusion of Nd, an exemplar lanthanide element, in bcc Fe. Contrary to the conventional belief that irradiation accelerates diffusion processes, our study reveals that irradiation can unexpectedly reduce the diffusion of Nd due to the strong binding between substitutional Nd atoms and vacancies in bcc Fe. Combined with the high concentration of nonequilibrium vacancies, this promotes the abundant formation of Nd+3Va defect complexes containing a single Nd substitutional atom and three vacancies, accompanied by the depletion of Nd-vacancy pairs that mediate the diffusion of Nd.

Density functional theory (DFT)↗
DOE OSTI2021

Phase field dislocation dynamics (PFDD) modeling of non-Schmid behavior in BCC metals informed by atomistic simulations

Body-Centered Cubic (BCC) metals exhibit anomalous mechanical properties such as twinning/anti-twinning and tension/compression asymmetry, which are attributed to asymmetric behavior of screw dislocations. Unlike Face-Centered Cubic (FCC) metals, the Critical Resolved Shear Stress (CRSS) of BCC metals deviates from the Schmid law. Here, we use a mesoscale modeling approach called Phase Field Dislocation Dynamics (PFDD) to understand the critical factors that control this non-Schmid behavior and reproduce atomistic predictions of the CRSS (Peierls stress). All inputs to the PFDD model are obtained from Molecular Statics (MS) simulations. Multiple pathways for modeling the non-Schmid behavior are investigated by incorporating the representative dislocation properties into different energy terms in the PFDD model. One way to understand non-Schmid behavior is to incorporate stress components projected on inclined planes into the external energy term within PFDD. Alternatively, we propose that non-Schmid behavior can also be accounted for by considering the variation of the {110} unstable stacking fault energy and the dislocation core width as a function of the applied tensorial stress field. The CRSS predicted using PFDD modeling is in excellent agreement with MS predictions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hydrogen trapping energetics at BCC iron-helium interfaces

Density functional theory (DFT) calculations have been performed to assess the trapping and segregation strength of hydrogen (H) to helium (He) interfaces in BCC (Fe) as a function of He density and surface orientation. The He density ranges from 0 to 2 He/V which corresponds to equilibrium bubbles that are expected to form in the structural components in a fusion reactor environment. The DFT calculations consist of a slab of BCC metal and an initial lattice of FCC He. Here, the report on the binding energy of H to these interfaces as well as the migration barriers into and away from the surface, which together provide information on the de-trapping energy for H at He bubbles. It was found that the binding energy of H to He-Fe interfaces decreases with increasing He density. Migration barriers are also modified due to the He density, which are sensitive to the surface orientation as well as the diffusion pathway. These results provide valuable first-principles energetics that are necessary for higher-order, mesoscale models, and provide insight into the extent to which He bubbles may trap tritium in fusion structural materials.

42 ENGINEERING↗
DOE OSTI2025

Effect of pressure cycling and compression rate on the bcc-hcp transition in an FeNi alloy

Here, we investigate the body-centered cubic (bcc) to hexagonal close-packed (hcp) phase transition in Fe-10wt. %Ni alloy, combining pressure cycling and fast compression with time-resolved synchrotron x-ray diffraction in a dynamic diamond anvil cell. Three pressure cycles were conducted with compression rates ranging from 0.1 to nearly 10 3 GPa/s. During the first cycle with the slowest compression, the observed orientations in the bcc and hcp phases are consistent with the Burgers mechanism, followed by c-axis rotation of the hcp phase consistent with {$10$ $\bar{1}2$} twinning. During the following cycles with fast compression at 10 2 –10 3 GPa/s, the hcp phase exhibits negligible c-axis rotation with a nearly constant c/a ratio of ∼1.61 up to ∼30 GPa, indicating suppression of plastic deformation (especially, twinning) due to sample confinement from the gasket. Notably, the onset pressure of the transition decreases with additional pressure cycling and faster compression, which normally leads to over-pressurization. This suggests that defects or shear induced from the pressure cycling reduces the transition kinetics even during fast compression. These insights into the deformation and transition behavior in an FeNi alloy under multiple dynamic loading cycles can offer guidance for future design of advanced structural alloys and improve our understanding of planetary core processes.

FeNi alloy↗
DOE OSTI2021

Core energies of dislocations in bcc metals

Accurate methods and an efficient workflow for computing and documenting dislocation core energies are developed and applied to 1 2 ( 111 ) and ( 100 ) dislocations in five body-centered cubic (bcc) metals W, Ta, V, Mo, and α -Fe represented by 13 model interatomic potentials. For each dislocation type, dislocation core energies are extracted for a large number of dislocation characters thoroughly sampling the entire 2-space of crystallographic line orientations of the bcc lattice. Of particular interest, core energies of the 1 2 ( 111 ) { 110 } dislocations are found to be distinctly asymmetric with respect to the sign of the character angle, whereas core energies of ( 100 ) { 110 } junction dislocations exhibit marked cusps for line orientations vicinal to the closed-packed ( 111 ) directions. Overall, our findings furnish substantial insights for developing accurate models of dislocation core energies employed in mesoscale dislocation dynamics simulations of crystal plasticity.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electronic descriptors for dislocation deformation behavior and intrinsic ductility in bcc high-entropy alloys

Controlling the balance between strength and damage tolerance in high-entropy alloys (HEAs) is central to their application as structural materials. Materials discovery efforts for HEAs are therefore impeded by an incomplete understanding of the chemical factors governing this balance. Through first-principles calculations, this study explores factors governing intrinsic ductility of a crucial subset of HEAs—those with a body-centered cubic (bcc) crystal structure. Analyses of three sets of bcc HEAs comprising nine different compositions reveal that alloy chemistry profoundly influences screw dislocation core structure, dislocation vibrational properties, and intrinsic ductility parameters derived from unstable stacking fault and surface energies. Key features in the electronic structure are identified that correlate with these properties: the fraction of occupied bonding states and bimodality of the d-orbital density of states. The findings enhance the fundamental understanding of the origins of intrinsic ductility and establish an electronic structure–based framework for computationally accelerated materials discovery and design.

36 MATERIALS SCIENCE↗
DOE OSTI2022

QA/QC of the East River, Colorado, discharge and geochemical time series datasets (Almont, BCC, and Pump House) to be used for modeling of hydrogeochemical balance

The following datasets were QA/QC-ed (Quality Assurance/Quality Control): 1. Brush Creek Confluence (BCC) discharge data (from Helen Malenda, USGS, Colorado School of Mines), which were calculated using the pressure transducer data and rating curves. The original 15 min time series data were presented as mean daily discharge. 2. Almont discharge data from United States Geological Survey (USGS). The original data were in 15 min time intervals, and were averaged to mean daily discharge time series. 3. Pump House discharge data as mean daily discharge (downloaded from the SFA portal). 4. BCC and Pump House chemistry data from SFA data portal and/or original spreadsheets provided by Roelof Versteeg. The following challenging QA/QC problems of the datasets were resolved: Missing data with the duration of gaps up to >1 month; Duplicated dates; Anomalies and outliers of discharge and concentrations; Time stamps of measurements of the discharge and concentrations are not aligned (hydrogeochemical balance calculations require the timestamps to be aligned). All QA/QC-ed datasets are given as csv files. The csv files were prepared using the xts files with multiple worksheets, which are also included in the data packages. Figures of the QA/QC-ed datasets are given in the jpeg and pdf formats. The QA/QC-ed datasets have been used to quantify discharge and chemical concentrations in river water in order to understand riverine exports of water and dissolved constituents in the East River watershed. These datasets served as a basis in the presentation given by P. Fox et al. at the 2021 Goldschmidt Conference.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Design Status of BCC Cryomodule for LCLS-II HE

A Buncher or Capture Cavity (BCC) Cryomodule is currently in development at Fermilab for use in a second injector for LCLS-II-HE. The BCC Cryomodule is designed to contain one 1.3 GHz cavity and one solenoid magnet as part of a 100MeV low emittance injector. The design considerations for the Cryomodule are similar to the LCLS-II cryomodule with additional requirements to account for additional vacuum loading at the end of this vessel due to the termination of the insulating vacuum. To accomplish this design, the cryomodule is being developed using the experience gained during the development of the LCLS-II cryomodule. The design, analysis, and status of the Cryomodule will be discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1989

Ginzburg-Landau theory for the solid-liquid interface of bcc elements. II - Application to the classical one-component plasma, the Wigner crystal, and He-4

The previously developed Ginzburg-Landau theory for calculating the crystal-melt interfacial tension of bcc elements to treat the classical one-component plasma (OCP), the charged fermion system, and the Bose crystal. For the OCP, a direct application of the theory of Shih et al. (1987) yields for the surface tension 0.0012(Z-squared e-squared/a-cubed), where Ze is the ionic charge and a is the radius of the ionic sphere. Bose crystal-melt interface is treated by a quantum extension of the classical density-functional theory, using the Feynman formalism to estimate the relevant correlation functions. The theory is applied to the metastable He-4 solid-superfluid interface at T = 0, with a resulting surface tension of 0.085 erg/sq cm, in reasonable agreement with the value extrapolated from the measured surface tension of the bcc solid in the range 1.46-1.76 K. These results suggest that the density-functional approach is a satisfactory mean-field theory for estimating the equilibrium properties of liquid-solid interfaces, given knowledge of the uniform phases.

Zeng, X. C.↗
DOE OSTI2023

Design Status of BCC Cryomodule for LCLS-II HE

A Buncher or Capture Cavity (BCC) Cryomodule is currently in development at Fermilab for use in a second injector for LCLS-II-HE. The BCC Cryomodule is designed to contain one 1.3 GHz cavity and one solenoid magnet as part of a 100MeV low emittance injector. The design considerations for the Cryomodule are similar to the LCLS-II cryomodule with additional requirements to account for additional vacuum loading at the end of this vessel due to the termination of the insulating vacuum. To accomplish this design, the cryomodule is being developed using the experience gained during the development of the LCLS-II cryomodule. The design, analysis, and status of the Cryomodule will be discussed.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Electronic density of states as the descriptor of elastic bond strength, ductility, and local lattice distortion in BCC refractory alloys

Although electronic density of states (DOS) is fundamental to materials properties, its general relationship to mechanical properties of alloys is not well established. In this paper, using density functional theory (DFT) calculations, we show that the electronic occupancy at the Fermi level, N(E f ), obtained from DOS is a key descriptor of alloy strength and ductility. Our comprehensive analysis of numerous body centered cubic (BCC) refractory high entropy alloys (RHEAs) shows an overwhelming correlation that low N(E f ) indicates strong bonds that have high stiffness resulting in high elastic constants. High bond stiffness indicates presence of covalent nature of bonds that are directional in nature resulting in resistance to deformation leading to high bulk (B) and shear (G) moduli. Consequently, N(E f ) provides a direct correlation to the tendency of alloy ductility evidenced in the Pugh ratio (G/B). As stiffer bonds result in lower local lattice distortion (LLD), N(E f ) are LLD are also found to be corelated which opens up a correlation to solid solution strengthening and yield strength. Thus, this work unveils fundamental correlations between N(E f ) and (1) elastic bond strength, (2) ductility, and (3) LLD. These correlations open opportunities for the design of high strength high ductile RHEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Sweep-tracing algorithm: in silico slip crystallography and tension-compression asymmetry in BCC metals

Abstract Direct Molecular Dynamics (MD) simulations are being increasingly employed to model dislocation-mediated crystal plasticity with atomic resolution. Thanks to the dislocation extraction algorithm (DXA), dislocation lines can be now accurately detected and positioned in space and their Burgers vector unambiguously identified in silico, while the simulation is being performed. However, DXA extracts static snapshots of dislocation configurations that by themselves present no information on dislocation motion. Referred to as a sweep-tracing algorithm (STA), here we introduce a practical computational method to observe dislocation motion and to accurately quantify its important characteristics such as preferential slip planes (slip crystallography). STA reconnects pairs of successive snapshots extracted by DXA and computes elementary slip facets thus precisely tracing the motion of dislocation segments from one snapshot to the next. As a testbed for our new method, we apply STA to the analysis of dislocation motion in large-scale MD simulations of single crystal plasticity in BCC metals. We observe that, when the crystal is subjected to uniaxial deformation along its [001] axis, dislocation slip predominantly occurs on the {112} maximum resolved shear stress plane under tension, while in compression slip is non-crystallographic (pencil) resulting in asymmetric mechanical response. The marked contrast in the observed slip crystallography is attributed to the twinning/anti-twinning asymmetry of shears in the {112} planes relatively favoring dislocation motion in the twinning sense while hindering dislocations from moving in the anti-twinning directions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Deformation Behaviors in Single BCC‐Phase Refractory Multi‐Principal Element Alloys under Dynamic Conditions

The mechanical behavior and microstructural evolution of a BCC-phase NbTaTiV refractory multi-principal element alloy (RMPEA) is studied over a wide range of strain rates (10 −3 to 10 3 s −1 ) and temperatures (room temperature to 850 °C). The mechanical property of present RMPEA shows less strain-rate dependence and strong resistance to softening at high temperatures. Under high strain-rate loading, the formation of thin type-I twins is observed, which could lead to an increase in strain-hardening rates. However, this hardening mechanism competes with adiabatic heating effects, resulting in the deterrence of strain-hardening behaviors. In contrast, substantial strain-hardening occurs at cryogenic temperatures due to the formation of twins, which act as stronger barriers to dislocation motion and interact with each other. To further understand the different strain-hardening behaviors, density functional theory (DFT) calculations predict relatively low stacking fault energies and high twinning stress for the NbTaTiV RMPEA.

36 MATERIALS SCIENCE↗
DOE OSTI2021

An electronic origin to the oscillatory segregation behavior in Ni-Cr and other BCC defects in FCC metals

Ni-Cr alloys exhibit oscillatory segregation behaviors near low index surfaces, in which the preferred segregation species changes from Ni in the first layer to Cr in the second layer. In many dilute-alloy systems, this oscillatory pattern is attributed to the elastic release of stresses in the local lattice around the segregating solute or impurity atom. These stresses are mostly thought to originate from mismatches in the atomic size of the solute and host atoms. In Ni-Cr alloys, however, an appreciable mismatch in atomic size is not present, leading to questions about the origins of the oscillatory behavior in this alloy. Therefore, using density functional theory, we have modeled the segregation of a single Cr atom in the and surfaces of FCC Ni, an alloy which exhibits this oscillatory behavior. Using Bader charge analysis, we show that the negative energy correlates directly with the amount of charge on the Cr atom. As Ni atoms strip valence charge from the Cr, the Cr contracts slightly in size. The greatest contraction and highest positive charge for the Cr occurs when it is in the second layer of the surface where the system exhibits the oscillating negative segregation energy. We then find that this behavior persists in other alloy systems (Ag-Nb, Cu-Cr, Pt-Nb, and Pt-V), which exhibit similar atomic radii and electronegativity differences between host and solute to Ni-Cr. These represent alloys in which the host metal exhibits an FCC ground-state structure while the solute metal exhibits a BCC ground-state structure.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High-temperature deformation mechanisms in a BCC+B2 refractory complex concentrated alloy

The current study reports the analysis of the deformation mechanisms at 600 °C in a two-phase, BCC+B2, refractory complex concentrated alloy (RCCA) Al 0.5 NbTa 0.8 Ti 1.5 V 0.2 Zr. At this temperature, the alloy microstructure is unstable and dynamic coarsening of B2 precipitates is evidenced during the mechanical testing. After true plastic strain of 0.030 at strain rate of 10 -4 s -1 , the deformation becomes highly localized in wavy bands reflecting the profusion of cross-slip. Scanning transmission electron microscopy (STEM) observations highlight the presence of paired a/2$\langle$111$\rangle$ dislocations that shear the B2 precipitates in a cooperative process. Additionally, some chemical segregation effect is observed along the narrow dislocation bands likely induced to decrease the antiphase boundary (APB) energy of the system.

ordering↗
DOE OSTI2025

Diffusion behavior of lanthanide fission products in bcc Fe cladding: A first-principles study

Fuel-cladding chemical interaction poses significant challenges in nuclear reactors, where fission products generated from nuclear fuel interact with Fe-based cladding materials, potentially compromising their structural integrity. This study investigates the diffusion behavior of lanthanide fission products, Lanthanum (La), Cerium (Ce), Praseodymium (Pr), and Neodymium (Nd), within body-centered cubic (bcc) Fe cladding using the density functional theory, nudged elastic band method, and self-consistent mean field theory. Our results reveal significant vacancy binding energies, particularly with the 1st and 2nd nearest neighbors, which diminish beyond the 5th nearest neighbor, with La exhibiting the strongest binding affinity, followed by Nd, Ce, and Pr. The nudged elastic band calculations indicate significant high barriers for the dissociation of 1st nearest neighbor vacancy-solute pairs for all fission products. The tracer diffusion coefficients of these fission products were derived in an Arrhenius form, with a magnetic correction that accounts for the high-temperature paramagnetic state. The significant trapping effect of vacancies caused by a very dilute concentration of fission products reduces vacancy mobility, potentially leading to modifications in point defect supersaturation, void nucleation, and swelling under irradiation. These represent critical challenges for irradiated cladding materials. The tracer diffusion coefficients indicate that Nd diffuses the fastest, followed by La, Ce, and Pr. Furthermore, this study provides essential insights for understanding fission product transport in cladding materials and informs future design strategies to mitigate fuel-cladding chemical interaction, ultimately enhancing nuclear reactor safety and performance.

Diffusion↗