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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Role of valence electrons in phase transformation kinetics of thallium and its dilute alloys

The kinetics of the phase transformation of thallium and its dilute alloys were investigated using XRD and calorimetry. Pure thallium exhibits a beta(bcc) to alpha(hcp) phase transformation on cooling at 508 K. With alloying additions, the crystal structure for each phase does not change, although the size of the unit cell increases. The enthalpy and the temperature of phase transformation of each alloy have been determined. The chemical free energy change associated with the phase transformation of each alloy was calculated. The valence electrons make an outstanding contribution to the chemical free energy change required for the phase change.

Ahmed, R.↗
DOE OSTI2022

Salt-Assisted 2H-to-1T' Phase Transformation of Transition Metal Dichalcogenides [plus supplemental information]

Phase engineering of nanomaterials (PEN) has demonstrated great potential in the fields of catalysis, electronics, energy storage and conversion, and condensed matter physics. Recently, transition metal dichalcogenides (TMDs) with unconventional metastable phases (e.g., 1T and 1T') have attracted increasing research interest due to their unique and appealing physicochemical properties. However, there is still a lack of a simple, universal, and controlled method for the preparation of large-scale and high-purity unconventional-phase TMD crystals, restricting their further fundamental study and practical applications. Here, a facile, one-step salt-assisted general strategy is reported for the controlled phase transformation of commercially available TMDs with conventional 2H phase, yielding a large amount of metastable 1T'-phase TMDs, including WS 2 , WSe 2 , MoS 2 , and MoSe 2 . It is found that the easily accessible metal salts, such as K 2 C 2 O 4 ·H 2 O, K 2 CO 3 , Na 2 CO 3 , Rb 2 CO 3 , Cs 2 CO 3 , KHCO 3 , NaHCO 3 , and NaC 2 O 4 , can be used to assist the 2H-to-1T' phase transformation, greatly simplifying the synthetic process for producing metastable 1T'-TMDs. Importantly, this method can also be used to prepare 1T'-TMD alloys, such as 1T'-WS 2x Se 2(1–x) . We report this newly developed strategy is robust and highly effective, which can also be used for the phase engineering of other materials with various polymorphs.

1T′ phase↗
DOE OSTI2019

Coupled nonlinear elasticity, plastic slip, twinning, and phase transformation in single crystal titanium for plate impact loading

High purity single crystal titanium (Ti) under shockwave loading in plate impact experiment is modelled and simulated, with help of the finite element. A thermodynamically consistent system of equations is formulated in the frame of large deformation to consider material anisotropy, rate dependence, and multi-physics including nonlinear elasticity, dislocation based plastic slip, deformation twinning, and phase transformation. A novel kinematics is proposed to consider phase transformation in the α twin variants and also to consider the dislocation based slip in all of components of parent material, primary twins and the ω phase. The thermodynamically consistent driving forces for plastic slip, twinning, and phase transformation are developed based upon the second law of thermodynamics. For nonlinear elasticity, the stiffness matrix is dependent on the volume fractions of all components, and the volumetric part of Cauchy stress is obtained from the nonlinear equation of state. Dislocation based plastic slip in multi-variant and multiphase heterogeneous materials is developed and interactions of dislocations among all slip modes are taken into account. A mechanism for dislocation density evolution during twinning and phase transformation is proposed. The shock loading along the [0001] and [10$\bar{1}1$ directions of single crystal high purity Ti is investigated computationally. Very good correspondence between simulation and experiment is obtained, which includes pole figures, volume fractions of components, free surface velocity, peak pressure, and phase transformation pressure. Multiple experimental phenomena are interpreted based upon the progression of dislocation slip, deformation twinning, and phase transformation. In compression with the [10$\bar{1}1$ crystal, a higher volume fraction in the primary twins but a lower secondary twin volume fraction in the [0001] crystal in experiment was observed. Finally, the higher propensity for phase transformation occurs in the [0001] crystal is reproduced. In addition to material texture, distributions of temperature, stresses, and plastic strains dependent on the impact loading directions are revealed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Phase transformations in body-centered cubic NbxHfZrTi high-entropy alloys

Highlights: • BCC phase stability and phase transformations of NbxHfZrTi HEAs were investigated. • Three types of phase transformations: β → ω, β → α″ and β → α′ in HEAs were observed. • The athermal ω phase in Nb{sub 0.2}HfZrTi HEA leads to a much higher yield strength. • The reversible β → α″ in Nb{sub 0.4}HfZrTi HEA results in a narrow cyclic hysteresis loop. • A sluggish effect of martensitic transformations in complex HEAs is revealed. - Abstract: The stability of body-centered cubic (β) phases and phase transformations of NbxHfZrTi (x = 1, 0.6, 0.4 and 0.2) high-entropy alloys (HEAs) were investigated. Three types of transformations were observed: the β → ω transformation during cooling in Nb0.2 HEA, the deformation-induced β → α″ and β → α′ transformations in Nb0.4 and Nb0.2 HEAs, respectively. This implies that the phonon anomalies, T{sub 1}1/2(110) and L2/3(111), as the origins of phase transformations in simple Ti, Zr and Hf alloys, also exist in composition-complex TiZrHf-based HEAs. However, the very small fraction of deformation-induced α′/α″ martensite in fractured Nb0.4 and Nb0.2 suggests a sluggish effect of transformation as compared with simple β-Ti alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Phase transformation dependence on initial plastic deformation mode in Si via nanoindentation

Silicon in its diamond-cubic phase is known to phase transform to a technologically interesting mixture of the body-centred cubic and rhombohedral phases under nanoindentation pressure. In this study, we demonstrate that during plastic deformation the sample can traverse two distinct pathways, one that initially nucleates a phase transformation while the other initially nucleates crystalline defects. These two pathways remain distinct even after sufficient pressure is applied such that both deformation mechanisms are present within the sample. Here, it is further shown that the indents that initially nucleate a phase transformation generate larger, more uniform volumes of the phase transformed material than indents that initially nucleate crystalline defects.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Understanding the phase transformation mechanisms that affect the dynamic response of Fe-based microstructures at the atomic scales

Large-scale molecular dynamics (MD) simulations were carried out to investigate the shock-induced evolution of microstructure in Fe-based systems comprising single-crystal and layered Cu/Fe alloys with a distribution of interfaces. The shock compression of pure single-crystal Fe oriented along [110] above a threshold pressure results in a BCC (α)→HCP (ε) phase transformation behavior that generates a distribution of ε phase variants in the phase transformed region of the microstructure behind the shock front. The propagation of the release wave through a phase transformed ε phase causes a reverse ε→α phase transformation and renders a distribution of twins for the [110] oriented Fe that serve as void nucleation sites during spall failure. The simulations reveal that the α→ε→α transformation-induced twinning for shock loading along the [110] direction is due to a dominant ε phase variant formed during compression that rotates on the arrival of the release wave followed by a reverse phase transformation to twins in the α phase. The modifications in the evolution of the ε phase variants and twins in Fe behavior are also studied for Cu–Fe layered microstructures due to the shock wave interactions with the Cu/Fe interfaces using a newly constructed Cu–Fe alloy potential. Here, the MD simulations suggest that interfaces affect the observed variants during shock compression and, hence, distributions of twins during shock release that affects the void nucleation stresses in the Fe phase of Cu/Fe microstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The correlation of local deformation and stress-assisted local phase transformations in MMC foams

Cellular structures are of growing interest for industry, and are of particular importance for lightweight applications. In this paper, a special case of metal matrix composite foams (MMCs) is investigated. The investigated foams are composed of austenitic steel exhibiting transformation induced plasticity (TRIP) and magnesia partially stabilized zirconia (Mg-PSZ). Both components exhibit martensitic phase transformation during deformation, thus generating the potential for improved mechanical properties such as strength, ductility, and energy absorption capability. The aim of these investigations was to show that stress-assisted phase transformations within the ceramic reinforcement correspond to strong local deformation, and to determine whether they can trigger martensitic phase transformations in the steel matrix. To this end, in situ interrupted compression experiments were performed in an X-ray computed tomography device (XCT). By using a recently developed registration algorithm, local deformation could be calculated and regions of interest could be defined. Corresponding cross sections were prepared and used to analyze the local phase composition by electron backscatter diffraction (EBSD). The results show a strong correlation between local deformation and phase transformation. - Graphical abstract: Display Omitted - Highlights: • In situ compressive deformation on MMC foams was performed in an XCT. • Local deformation fields and their gradient amplitudes were estimated. • Cross sections were manufactured containing defined regions of interest. • Local EBSD phase analysis was performed. • Local deformation and local phase transformation are correlated.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Computational simulation of asymmetric phase transformation in cracked Li₇La₃Zr₂O₁₂: Variant selection and chemo-mechanical implications

Coupling between microcracks and phase transformation in ion-conducting ceramics can jointly affect mechanical responses and ion transport. In this work we investigate the cubic-to-tetragonal phase transformation in Li₇La₃Zr₂O₁₂ in the presence of a microcrack under hydrostatic loading and quantify its implications for crack-tip stress concentration and Li-ion transport using phase-field and molecular dynamics simulations. The phase transformation exhibits a strong asymmetry between hydrostatic tension and compression. Under tension, the crack edge nucleates one tetragonal variant that amplifies the crack-tip stress intensity and promotes crack opening. Under compression, the crack tip nucleates a different tetragonal variant that enhances the stress-induced crack-closure tendency. Effective Li diffusivity analysis shows faster transport degradation under compression due to accelerated transformation kinetics, exposing a trade-off between mechanical stability and ionic conductivity. These results highlight the intertwined nature of cracking, phase transformation, and ionic transport in ion-conducting oxides and provide mechanistic insights into chemo-mechanical degradation of solid electrolytes.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Three-dimensional imaging of dislocation dynamics during the hydriding phase transformation

Crystallographic imperfections can significantly alter material properties and responses to external stimuli, including solute induced phase transformations and crystal growth and dissolution . Despite recent progress in imaging defects using both electron and x-ray techniques, in situ three-dimensional imaging studies of defect dynamics, necessary to understand and engineer nanoscale processes, remains challenging. Here, we report in situ three-dimensional imaging of defect dynamics during the hydriding phase transformation of individual palladium nanocrystals by Bragg Coherent Diffractive Imaging (BCDI) . During constant pressure experiments, we observed that the phase transformation begins after the nucleation of dislocations in large (300 nm) particles. The 3D dislocation network shows that dislocations are close to the phase boundary. The 3D phase morphology resolved by BCDI suggests that the hydrogen-rich phase is more similar to a spherical cap on the hydrogen-poor phase than the core-shell model commonly assumed. We substantiate this conclusion using 3D phase field modeling and demonstrate how phase morphology affects the critical size for dislocation nucleation. We determine the size dependence of the transformation pressure for large (150-300 nm) palladium nanocrystals using variable pressure experiments. Our results reveal a pathway for solute induced structural phase transformations in nanocrystals and demonstrate BCDI as a novel method for understanding dislocation dynamics in phase transforming systems at the nanoscale.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A comparative first-principles study of martensitic phase transformations in TiPd2 and TiPd

Martensitic phase transformations in TiPd2 and TiPd alloys are studied employing density-functional, first-principles calculations. We examine the transformation of tetragonal C11b TiPd2 to the low-temperature orthorhombic phase (C11b oI6), and the transformation of cubic B2 TiPd under orthorhombic (B2 B19) and subsequent monoclinic transformations (B19 B19 ) as the system is cooled. To evaluate the transition temperature for TiPd2 we employ a theoretical approach based on a phenomenological Landau theory of the structural phase transition and a mean-field approximation for the free energy, utilizing first-principles calculations to obtain the deformation energy as a function of strains and to deduce parameters for constructing the free energy. The predicted transition temperature for the TiPd2 C11b oI6 transition temperature is in good agreement with reported experimental results. To investigate the TiPd B2 B19 transformation, we employ both the Cauchy-Born rule and a soft-mode- based approach, and elucidate on the importance of coupling of lattice distortion and atomic displacements (i.e., shuffling) in the formation of the final structure. The estimated B2 B19 transition temperature for TiPd system agrees well with the experimental results. We also find that there exists a very small but finite (0.0005 eV/atom) energy barrier of B19 TiPd under monoclinic deformation for B19 B19 structural phase transformation.

Krcmar, Maja↗
DOE OSTI2014

Phase transformations and selective growth in YMnO{sub 3} films

An irreversible phase transformation from amorphous to crystalline orthorhombic YMnO{sub 3} (o-YMO) phase takes place in Y–Mn–O films deposited by pulsed-injection metal organic chemical vapor deposition (MOCVD) on Si(100) substrate. This phase transformation was studied through ex-situ and in-situ thermal annealings and the corresponding structural changes were analyzed by X-ray diffraction, scanning electron microscopy, transmission electron microscopy and Raman spectroscopy. It was shown that it takes place at an almost constant temperature (∼700 °C) and in a short period of time (∼min) and that the o-YMO phase thus obtained is stable at least up to 900 °C. We also demonstrate that the selective growth of amorphous, orthorhombic or hexagonal films is made possible by adapting the MOCVD temperature according to the temperature stability region of the different phases. - Graphical abstract: Temperature-dependent Raman spectra of an amorphous as-deposited Y–Mn–O film in the temperature range RT – 900 °C. The red spectrum marks the crystallization of the amorphous phase into the o-YMnO{sub 3} phase. - Highlights: • Phase transformations and selective growth in YMnO{sub 3}/Si(100) MOCVD films are studied. • Transformation from amorphous to crystalline orthorhombic YMnO{sub 3} occurs. • It takes place at an almost constant temperature (∼700 °C). • The orthorhombic YMnO{sub 3} phase thus obtained is stable at least up to 900 °C. • A selective growth is made possible by adapting the MOCVD temperature.

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

In-situ observation of an unusual phase transformation pathway with Guinier-Preston zone-like precipitates in Zr-based bulk metallic glasses

The pathway of amorphous-to-crystalline phase transformation in Zr 52.5 Cu 17.9 Ni 14.6 Al 10 Ti 5 bulk metallic glasses was studied using a suite of in-situ techniques. Multi-scale structure evidence reveals a five-stage pathway, analogous to the non-equilibrium transformation process with Guinier-Preston zones during aging in precipitation-hardened alloys, by the following sequence upon isothermal annealing the alloy in the supercooled liquid region: polyamorphous phase transition, chemical phase separation, the formation of a poorly-ordered metastable phase, and the formation of a final crystalline product. The changeable incubation periods at different annealing temperatures, and the abrupt multi-scale structure changes, as well as a latent heat release in the calorimetric measurements, support the first-order nature of the phase transformation at early stages. The structure evolution in real-space indicates that the enhancement of cluster connectivity on the medium-range scale plays essential roles in the early stages of the phase transformation, while the interface-limited ordering dominates the later stages. The experimental results suggest the phase transformation pathway with "Guinier-Preston zone-like" precipitates accompanied by the kinematic development of core-shell structures of diffuse interfaces with order parameters gradients, enabling the step-by-step decrease of free energy of the alloy system during phase transformation, which might be a universal behavior for alloys with excellent glass-forming ability.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Simple Stochastic Model of Multiparticle Battery Electrodes Undergoing Phase Transformations

Incorporation of ions into battery electrodes can lead to phase transformations. When multiparticle phase-transforming electrodes charge or discharge, two processes must occur in each particle: the new phase must nucleate, and then grow until the particle is fully charged or discharged. A fundamental question is which of these two processes is rate limiting. Here in this paper, we construct a simple stochastic model that shows how the relative rate of nucleation compared with growth determines the particle state-of-charge distributions in the electrode. We find that the number of particles that are partially charged at any time increases as the relative nucleation rate increases. The maximum number of particles that are actively charging occurs just before the time when the first particles are becoming completely charged. By comparing measured state-of-charge distributions with the model, we determine the relative rate of nucleation. We apply this procedure to measurements of the evolution of particles in LiFePO 4 cathodes and show we can account for the particle state-of-charge distribution as a function of the electrode state of charge.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

The role of irradiation on deformation-induced martensitic phase transformations in face-centered cubic alloys

Localized deformation, including that by the deformation-induced shearing martensitic phase transformation, is responsible for hardening and embrittlement in irradiated face-centered cubic alloys. These localized deformation processes can have profound consequences on the mechanical integrity of common structural metals used in extreme radiation environments such as nuclear reactors. This article aims to review and understand exactly how irradiation affects the martensitic phase transformation in face-centered cubic alloys, with an emphasis on austenitic stainless steel, given its ubiquity in the archival literature. The influence of irradiation on stacking fault energy and subsequent implications on the phase transformation are discussed. Mechanisms by which irradiation-induced microstructures enhance the phase transformation are also described, including the surface energy contribution of irradiation-induced cavities (i.e., voids and bubbles) toward the critical martensite nucleation energy, and partial dislocation–cavity interactions. In conclusion, a deformation mechanism map illustrates how irradiation-induced cavities can modulate the martensitic transformation pathway.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Electron backscatter diffraction studies of focused ion beam induced phase transformation in cobalt

A focused ion beam microscope was used to induce cubic to hexagonal phase transformation in a cobalt alloy, of similar composition to that of the binder phase in a hardmetal, in a controlled manner at 0°, 45° and 80° ion incident angles. The cobalt had an average grain size of ~ 20 μm, allowing multiple orientations to be studied, exposed to a range of doses between 6 × 10{sup 7} and 2 × 10{sup 10} ions/μm{sup 2}. Electron backscatter diffraction (EBSD) was used to determine the original and induced phase orientations, and area fractions, before and after the ion beam exposure. On average, less phase transformation was observed at higher incident angles and after lower ion doses. However there was an orientation effect where grains with an orientation close to (111) planes were most susceptible to phase transformation, and (101) the least, where grains partially and fully transformed at varying ion doses. - Highlights: •Ion-induced phase change in FCC cobalt was observed at multiple incidence angles. •EBSD was used to study the relationship between grain orientation and transformation. •Custom software analysed ion dose and phase change with respect to grain orientation. •A predictive capability of ion-induced phase change in cobalt was enabled.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Mechanism of the wurtzite to rocksalt phase transformation in cadmium sulfide single crystals shock compressed along the 𝑐-axis to elastic impact stresses of ∼ 5 GPa

Cadmium sulfide (CdS), which exhibits a wurzite (WZ) to rocksalt (RS) phase transformation at elevated stresses, is an ideal system to address the role of deformation on phase transformation mechanisms and kinetics. CdS has been shown to have very different elastic-inelastic behavior for shock propagation along the WZ 𝑐- and 𝑎-axes, and also exhibits significant differences in the time scale for the phase transformation when shocked along these different axes. As an important first step in examining the role of deformation in shock-induced phase transformations, here we present in situ, time-resolved x-ray diffraction (XRD) measurements in single-event, shock wave experiments on CdS single crystals shocked along the WZ 𝑐-axis to elastic impact stresses near or above ∼ 5 GPa, where a marked increase in the kinetics of this transformation has been reported. The XRD measurements are compared with forward diffraction simulations to evaluate different proposed phase transformation mechanisms and are shown to be consistent with a shearing mechanism that results in the RS [001] direction being aligned with the original WZ 𝑐-axis and the RS [110] direction being aligned with the original WZ 𝑎-axis. In order to reproduce all observed RS diffraction spots the forward diffraction simulations required three different RS crystalline domains, each with a [110] direction aligned with one of the three original WZ 𝑎-axes, and a significant mosaicity, particularly about the RS [001] direction (the direction of shock propagation). In conclusion, this large mosaicity is likely due to variations in the possible shearing mechanisms that connect the WZ and RS structures, which can create crystallites with up to ∼ ±10° of relative rotations about the RS [001] direction, as well as further rotation of these crystallites as they grow, merge, and coalesce.

Crystal structure↗
DOE OSTI2025

Direct observations of transient weakening during phase transformations in quartz and olivine

Phase transformations are widely invoked as a source of rheological weakening during subduction, continental collision, mantle convection and various other geodynamic phenomena. However, despite more than half a century of research, the likelihood and magnitude of such weakening in nature remain poorly constrained. Here we use experiments performed on a synchrotron beamline to reveal transient weakening of up to three orders of magnitude during the polymorphic quartz to coesite (SiO 2 ) and olivine to ringwoodite (Fe 2 SiO 4 ) phase transitions. Weakening becomes increasingly prominent as the transformation outpaces deformation. We suggest that this behaviour is broadly applicable among silicate minerals undergoing first-order phase transitions and examine the likelihood of weakening due to the olivine-spinel, (Mg,Fe) 2 SiO 4 , transformation during subduction. Modelling suggests that cold, wet slabs are most susceptible to transformational weakening, consistent with geophysical observations of slab stagnation in the mantle transition zone beneath the western Pacific. In conclusion, our study highlights the importance of incorporating transformational weakening into geodynamic simulations and provides a quantitative basis for doing so.

Cross, Andrew J. [Woods Hole Oceanographic Institu↗
DOE OSTI2016

Manipulating mammalian cell by phase transformed titanium surface fabricated through ultra-short pulsed laser synthesis

Developing cell sensitive indicators on interacting substrates that allows specific cell manipulation by a combination of physical, chemical or mechanical cues is a challenge for current biomaterials. Hence, various fabrication approaches have been created on a variety of substrates to mimic or create cell specific cues. However, to achieve cell specific cues a multistep process or a post-chemical treatment is often necessitated. So, a simple approach without any chemical or biological treatment would go a long way in developing bio-functionalized substrates to effectively modulate cell adhesion and interaction. The present investigation is aimed to study the manipulative activity induced by phase transformed titanium surface. An ultra-short laser is used to fabricate the phase transformed titanium surface where a polymorphic titanium oxide phases with titanium monoxide (TiO), tri-titanium oxide (Ti{sub 3}O) and titanium dioxide (TiO{sub 2}) have been synthesized on commercially pure titanium. Control over oxide phase transformed area was demonstrated via a combination of laser scanning time (laser pulse interaction time) and laser pulse widths (laser pulse to pulse separation time). The interaction of phase transformed titanium surface with NIH3T3 fibroblasts and MC3T3-E1 osteoblast cells developed a new bio-functionalized platforms on titanium based biomaterials to modulate cell migration and adhesion. The synthesized phase transformed titanium surface on the whole appeared to induce directional cues for cell migration with unique preferential cell adhesion unseen by other fabrication approaches. The precise bio-functionalization controllability exhibited during fabrication offers perceptible edge for developing a variety of smart bio-medical devices, implants and cardiovascular stents where the need in supressing specific cell adhesion and proliferation is of great demand. - Highlights: • Generation of titanium oxide phase transformed surface by ultra-short pulsed laser synthesis is presented here. • Laser pulse to pulse separation time variation results in polymorphic titanium oxide phases. • The approach enables site specific mammalian cell adhesion and migration. • This method paves way for developing smart titanium based biomedical devices such as implants and biosensors.

60 APPLIED LIFE SCIENCES↗