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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Stacking faults and alternate crystal structures for the shape-memory alloy NiTi

Here, we use ab initio calculations to study the role of stacking faults in connecting the high-temperature B2 and the theoretically predicted low-temperature B33 NiTi phases. In contrast with prior work, we describe the B 2 → B 33 phase transformation in terms of alternate bilayer shifts by 1 2 [100] on the ( 011 ) B 2 plane, obtaining a viable pathway; the same mechanism could also work with the B19 parent phase. We then examine B33-like structures built from alternate stacking sequences of B19 bilayers, constructed to have monoclinic tilt angles close to the experimentally reported NiTi B19' martensite, and find four low-energy stacking-fault variants with energies 5.8–8.5 meV/atom above the calculated B19' martensite structure, suggesting that such structures might appear as a part of the NiTi martensite phase at low temperatures. Investigating further the occurrence of specific coordinated planar shifts in NiTi systems, we report a dynamically stable NiTi B27 phase and find that it is only 1.2 meV/atom above the calculated B33 ground-state structure, thus having a potential to also play a role in NiTi martensitic phase transformation.

36 MATERIALS SCIENCE↗
DOE OSTI2016

The role of surface diffusion and wing tilt in the formation of localized stacking faults in high In-content InGaN MQW nanostructures

Yellow and green emitting multiple quantum well structures are grown on nanostripe templates with {10-11} facets. SEM and cathodoluminescence measurements show a correlation between rough surface morphology near the bottom of the stripes and non-radiative recombination centers. Transmission electron microscopy (TEM) analysis shows that these surface instabilities are a result of stacking faults generated from the quantum well (QW) regions near the bottom of the pyramid that propagate to the surface. HRTEM images show that the stacking faults are I{sub 1} type which is formed by removal of one half basal plane to relieve the compressive strain in the InGaN QW. Thicker QWs near the bottom as a result of growth rate enhancement due to the surface diffusion of the precursors from the mask regions cause increased strain. Additionally, the compressive strain induced by the bending of the nanostructure towards the growth mask further increases the strain experienced by the QW thereby causing the localized defect generation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Formation of I 1 stacking fault by deformation defect evolution from grain boundaries in Mg

I 1 stacking faults (SFs) in Mg alloys are regarded as the nucleation sites of $\langle \text{c+a} \rangle$ dislocations that are critical for these alloys to achieve high ductility. Previously it was proposed that the formation of I 1 SFs requires the accumulations of a large number of vacancies, which are difficult to achieve at low temperatures. In this study, molecular dynamics (MD) and molecular statics (MS) simulations based on empirical interatomic potentials were applied to investigate the deformation defect evolutions from the symmetric tilt grain boundaries (GBs) in Mg and Mg-Y alloys under external loading along $\langle c \rangle$-axis. The results show the planar faults (PFs) on Pyramidal I planes first appear due to the nucleation and glide of $\langle {\frac {1}{2}}c + p\rangle$ partial dislocations from GBs, where $\langle p\rangle$ = ${\frac {1}{3}} \langle10\bar{1}0\rangle$. These partial dislocations with pyramidal PFs interact with other defects, including pyramidal PFs themselves, GBs, and $\langle p\rangle$ partial dislocations, generating a large amount of I 1 SFs. Detailed analyses show the nucleation and growth of I 1 SFs are achieved by atomic shuffle events and deformation defect reactions without the requirements of vacancy diffusion. Our simulations also suggest the Y clusters at GBs can reduce the critical stress for the formation of pyramidal PFs and I 1 SFs, which provide a possible reason for the experimental observations that Y promotes the $\langle{\text{c+a}}\rangle$ dislocation activities.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effect of Na presence during CuInSe{sub 2} growth on stacking fault annihilation and electronic properties

While presence of Na is essential for the performance of high-efficiency Cu(In,Ga)Se{sub 2} thin film solar cells, the reasons why addition of Na by post-deposition treatment is superior to pre-deposition Na supply—particularly at low growth temperatures—are not yet fully understood. Here, we show by X-ray diffraction and electron microscopy that Na impedes annihilation of stacking faults during the Cu-poor/Cu-rich transition of low temperature 3-stage co-evaporation and prevents Cu homogeneity on a microscopic level. Lower charge carrier mobilities are found by optical pump terahertz probe spectroscopy for samples with remaining high stacking fault density, indicating a detrimental effect on electronic properties if Na is present during growth.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

The impact of nickel concentration and stacking fault energy on deformation mechanisms in high-purity austenitic Fe-Cr-Ni alloys

Understanding how composition affects deformation mechanisms in austenitic stainless steels is essential for developing accurate predictive models of stress-induced failures and stress corrosion cracking. Nickel (Ni), an element classified as a critical element, plays a crucial role in these processes. It is important to examine how Ni concentration influences stacking fault energy (SFE) and, consequently, the deformation mechanisms of austenitic stainless steels. However, in commercial stainless steels, the effects of other alloying elements and impurities can obscure Ni's role, complicating efforts to isolate its impact. Here, in this study, we use two high-purity Fe-Cr-Ni alloys to investigate how Ni concentration and SFE interact to alter deformation mechanisms and induce martensitic transformation. By combining in situ synchrotron X-ray diffraction (XRD) tensile testing and post-mortem electron microscopy with density functional theory simulations, we gain precise insights into these phenomena. We find that the Fe18Cr10Ni (wt%) alloy, with its low SFE, exhibits higher stacking fault probability, deformation-induced martensitic transformation, and a lesser increase in dislocation density with plastic strain. In contrast, the Fe18Cr14Ni (wt%) alloy, with its higher SFE, shows enhanced deformation twinning and greater dislocation density with increasing strain. These findings from high-purity ternary alloys provide valuable insights that can guide the search for alternative elements to replace Ni while achieving similar effects on phase stability and deformation behavior.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Ab-Initio Study of Stacking Fault Segregation Behavior in Ni-based Superalloys at High Temperatures

Ni-based superalloys demonstrate extraordinary creep properties compared to traditional metallic systems due to the formation of L12 (γ’) precipitates. Despite experimental evidence of alloying element segregation to the stacking faults, prior ab-initio efforts indicated repulsion of Nb from superlattice intrinsic stacking faults (SISFs) . Due to the importance of this element in key strengthening mechanisms, we developed a new technique to account for multi-component segregation behavior at temperature combining ab-initio molecular dynamics (AIMD) and Monte-Carlo (MC) simulations. Using this technique, we replicated experimentally observed segregation behavior of Nb, Co, and Ti to the SISF in L12 (Figure 1). Furthermore, we investigated the co-segregation behaviors of individual pairs of alloying elements to determine the interaction effects which lead to this segregation behavior in the full alloy system. By simulating the reduced-chemistry models using our approach, we reconciled previous ab-initio calculations demonstrating repulsion of Nb from the SISF and the experimentally observed segregation behavior.

Molecular Dynamics↗
DOE OSTI2017

Stacking faults and mechanisms strain-induced transformations of hcp metals (Ti, Mg) during mechanical activation in liquid hydrocarbons

The evolution of the structure and substructure of metals Ti and Mg with hexagonal close-packed (hcp) lattice is studied during their mechanical activation in a planetary ball mill in liquid hydrocarbons (toluene, n-heptane) and with additions of carbon materials (graphite, fullerite, nanotubes) by X-ray diffraction, scanning electron microscopy, and chemical analysis. The temperature behavior and hydrogen-accumulating properties of mechanocomposites are studied. During mechanical activation of Ti and Mg, liquid hydrocarbons decay, metastable nanocrystalline titanium carbohydride Ti(C,H){sub x} and magnesium hydride β-MgH{sub 2} are formed, respectively. The Ti(C,H){sub x} and MgH{sub 2} formation mechanisms during mechanical activation are deformation ones and are associated with stacking faults accumulation, and the formation of face-centered cubic (fcc) packing of atoms. Metastable Ti(C,H)x decays at a temperature of 550°C, the partial reverse transformation fcc → hcp occurs. The crystalline defect accumulation (nanograin boundaries, stacking faults), hydrocarbon destruction, and mechanocomposite formation leads to the enhancement of subsequent magnesium hydrogenation in the Sieverts reactor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Electron channeling contrast imaging investigation of stacking fault pyramids in GaP on Si nucleation layers

Thin gallium phosphide layers were deposited on (0 0 1) Silicon surfaces via organometallic vapor phase epitaxy and characterized by electron channeling contrast imaging (ECCI). Stacking fault pyramids at a density of up to 6 x 10 7 cm -2 were identified in the GaP nucleation layer by varying the diffraction conditions. We show that these defects originate at the GaP/Si interface and propagate on all four {1 1 1} planes. We observed that such stacking fault pyramids interact with the gliding of misfit dislocations during lattice-mismatched growth and enhance the threading dislocation density. The initial pulsing of TEGa and TBP during the nucleation of GaP on Silicon has been found to strongly influence the formation of those pyramidal defects. Changing the number of pulse cycles allowed us to lower their density by two orders of magnitude from 6 x 10 7 cm -2 to 4 x 10 5 cm -2 .

36 MATERIALS SCIENCE↗
DOE OSTI2017

Stacking fault energies of face-centered cubic concentrated solid solution alloys

We report the stacking fault energy (SFE) for a series of face-centered cubic (fcc) equiatomic concentrated solid solution alloys (CSAs) derived as subsystems from the NiCoFeCrMn and NiCoFeCrPd high entropy alloys based on ab initio calculations. At low temperatures, these CSAs display very low even negative SFEs, indicating that hexagonal close-pack ( hcp ) is more energy favorable than fcc structure. The temperature dependence of SFE for some CSAs is studied. With increasing temperature, a hcp -to- fcc transition is revealed for those CSAs with negative SFEs, which can be attributed to the role of intrinsic vibrational entropy. The analysis of the vibrational modes suggests that the vibrational entropy arises from the high frequency states in the hcp structure that originate from local vibrational mode. Furthermore, our results underscore the importance of vibrational entropy in determining the temperature dependence of SFE for CSAs.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Recombination dynamics of a localized exciton bound at basal stacking faults within the m-plane ZnO film

We investigated the carrier dynamics near basal stacking faults (BSFs) in m-plane ZnO epitaxial film. The behaviors of the type-II quantum wells related to the BSFs are verified through time-resolved and time-integrated photoluminescence. The decay time of the emission of BSFs is observed to have a higher power law value and longer decay time than the emission of the donor-bound excitons. The spectral-dependent decay times reveal a phenomenon of carriers migrating among band tail states, which are related to the spatial distribution of the type-II quantum wells formed by the BSFs. A high density of excited carriers leads to a band bending effect, which in turn causes a blue-shift of the emission peak of BSFs with a broadened distribution of band tail states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Decoupling between Shockley partials and stacking faults strengthens multiprincipal element alloys

We report that mechanical properties are fundamental to structural materials, where dislocations play a decisive role in describing their mechanical behavior. Although the high-yield stresses of multiprincipal element alloys (MPEAs) have received extensive attention in the last decade, the relation between their mechanistic origins remains elusive. Our multiscale study of density functional theory, atomistic simulations, and high-resolution microscopy shows that the excellent mechanical properties of MPEAs have diverse origins. The strengthening effects through Shockley partials and stacking faults can be decoupled in MPEAs, breaking the conventional wisdom that low stacking fault energies are coupled with wide partial dislocations. This study clarifies the mechanistic origins for the strengthening effects, laying the foundation for physics-informed predictive models for materials design.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Formation and Growth of Stacking Fault Tetrahedra in Ni via Vacancy Aggregation Mechanism

Using molecular dynamics simulations, the formation and growth of stacking fault tetrahedra (SFT) are captured by vacancy cluster diffusion and aggregation mechanisms in Ni. The vacancytetrahedron acts as a nucleation point for SFT formation. Simulations show that perfect SFT can grow to the next size perfect SFT via a vacancy aggregation mechanism. The stopping and range of ions in matter (SRIM) calculations and transmission electron microscopy (TEM) observations reveal that SFT can form farther away from the initial cascade-event locations, indicating the operation of diffusion-based vacancy-aggregation mechanism.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Pinning dislocations in colloidal crystals with active particles that seek stacking faults

There is growing interest in functional, adaptive devices built from colloidal subunits of micron size or smaller. A colloidal material with dynamic mechanical properties could facilitate such microrobotic machines. Here we study via computer simulation how active interstitial particles in small quantities can be used to modify the bulk mechanical properties of a colloidal crystal. Passive interstitial particles are known to pin dislocations in metals, thereby increasing resistance to plastic deformation. We extend this tactic by employing anisotropic active interstitials that travel super-diffusively and bind strongly to stacking faults associated with partial dislocations. We find that: (1) interstitials that are effective at reducing plasticity compromise between strong binding to stacking faults and high mobility in the crystal bulk. (2) Reorientation of active interstitials in the crystal depends upon rotational transitions between high-symmetry crystal directions. (3) The addition of certain active interstitial shapes at concentrations as low as 60 per million host particles (0.006%) can create a shear threshold for dislocation migration. This work demonstrates how active materials in a dense matrix can locally sense their environment and lead to bulk property changes.

36 MATERIALS SCIENCE↗
DOE OSTI2026

In situ studies on heavy ion irradiation and partial oxidation induced stacking faults and nanograins in tungsten nanolaminates

Understanding the microstructural evolution of tungsten (W) under extreme irradiation environments is critical for its application as a plasma-facing material in future fusion reactors. Heavy ion irradiation study offers expedited damage accumulation and thus allows irradiation tolerance property prediction in a short period of time. In this study we explore in situ Kr ion irradiation of W nanolaminates at 800 °C and uncover a complex interplay of irradiation-induced transformations, including the emergence of stacking faults, nanograin formation, and generation of thickened grain boundaries defined as GB regions with the thickness of up to 15 nm. High-resolution transmission electron microscopy studies reveal the formation of extended planar faults and a metastable hexagonal close-packed (hcp) phase within the body-centered cubic (bcc) matrix. These structural transitions are facilitated by irradiation-induced shear. They are further stabilized by the presence of oxygen, which promotes stacking fault formation and vacancy trapping. Elevated temperatures enhance defect mobility, enabling dynamic recrystallization into ultrafine grains and the thickening of GBs due to defect absorption and impurity segregation. These findings unravel non-equilibrium phase transformation pathways in heavy ion irradiated W and highlight the critical role of impurity-mediated defect dynamics in governing its radiation tolerance properties.

Wazeer, Adil [Purdue University]↗
DOE OSTI2026

Shock-induced phase transitions and stacking fault formation in additively manufactured eutectic high-entropy alloy Ni 40 Co 20 Fe 10 Cr 10 Al 18 W 2

Ni 40 Co 20 Fe 10 Cr 10 Al 18 W 2 additively manufactured using laser powder bed fusion (LPBF) is among the toughest as-built alloys reported and is a promising candidate for use in extreme environments. However, its behavior under multi-megabar pressure regimes remains unexplored. We used femtosecond in situ X-ray diffraction to investigate the shock response of LPBF Ni40Co20Fe10Cr10Al18W2 under laser-driven shock compression and release. Our results reveal that the initial dual-phase face-centered + body-centered structure transforms to a single face-centered phase over a wide pressure range of 84±10 to 277±55 GPa, followed by a transition to a single body-centered phase at 431±48 GPa. We establish the Hugoniot equation-of-state of LPBF Ni 40 Co 20 Fe 10 Cr 10 Al 18 W 2 and compare it to the benchmark alloy AlCoCrFeNi 2.1 , demonstrating the effects of W-doping and increased Al content. High stacking fault probabilities, close to those measured in Au and Ag, are observed upon compression. A portion of the stacking faults are annihilated upon release to ambient pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Evaluation of stacking faults and associated partial dislocations in AlSb/GaAs (001) interface by aberration-corrected high-resolution transmission electron microscopy

The stacking faults (SFs) in an AlSb/GaAs (001) interface were investigated using a 300 kV spherical aberration-corrected high-resolution transmission electron microscope (HRTEM). The structure and strain distribution of the single and intersecting (V-shaped) SFs associated with partial dislocations (PDs) were characterized by the [110] HRTEM images and geometric phase analysis, respectively. In the biaxial strain maps ε{sub xx} and ε{sub yy}, a SF can be divided into several sections under different strain states (positive or negative strain values). Furthermore, the strain state for the same section of a SF is in contrast to each other in ε{sub xx} and ε{sub yy} strain maps. The modification in the strain states was attributed to the variation in the local atomic displacements for the SF in the AlSb film on the GaAs substrate recorded in the lattice image. Finally, the single SF was found to be bounded by two 30° PDs. A pair of 30° PDs near the heteroepitaxial interface reacted to form a Lomer-Cottrell sessile dislocation located at the vertices of V-shaped SFs with opposite screw components. The roles of misfit dislocations, such as the PDs, in strain relaxation were also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Compression-induced stacking fault tetrahedra around He bubbles in Al

Classic molecular dynamics methods are used to simulate the uniform compression process of the fcc Al containing He bubbles. The formation of stacking fault tetrahedra (SFTs) during the collapse of He bubbles is found, and their dependence on the initial He bubble size (0.6–6 nm in diameter) is presented. Our simulations indicate only elastic deformation in the samples for the He bubble size not more than 2 nm. Instead, increasing the He bubble size, we detect several small SFTs forming on the surface of the He bubble (3 nm), as well as the two intercrossed SFTs around the He bubbles (4–6 nm). All these SFTs are observed to be stable under further compression, though there may appear some SF networks outside the SFTs (5–6 nm). Furthermore, the dynamic analysis on the SFTs shows that the yield pressure keeps a near-linear increase with the initial He bubble pressure, and the potential energy of Al atoms inside the SFTs is lower than outside because of their gliding inwards. In addition, the pressure increments of 2–6 nm He bubbles with strain are less than that of Al, which just provides the opportunity for the He bubble collapse and the SFTs formation. Note that the current work only focuses on the case that the number ratio between He atoms and Al vacancies is 1:1.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Charge-density based evaluation and prediction of stacking fault energies in Ni alloys from DFT and machine learning

A combination of high strength and high ductility has been observed in multi-principal element alloys due to twin formation attributed to low stacking fault energy (SFE). In the pursuit of low SFE alloys, a key bottleneck is the lack of understanding of the composition–SFE correlations that would guide tailoring SFE via alloy composition. Using density functional theory (DFT), we show that dopant radius, which have been postulated as a key descriptor for SFE in dilute alloys, does not fully explain SFE trends across different host metals. Instead, charge density is a much more central descriptor. It allows us to (1) explain contrasting SFE trends in Ni and Cu host metals due to various dopants in dilute concentrations, (2) explain the large SFE variations observed in the literature even within a given alloy composition due to the nearest neighbor environments in “model” concentrated alloys, and (3) develop a machine learning model that can be used to predict SFEs in multi-elemental alloys. Further, this model opens a possibility to use charge density as a descriptor for predicting SFE in alloys.

36 MATERIALS SCIENCE↗