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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

PyJMAK: An Open-Source Python Toolkit for Modeling Solid-State Metallurgical Phase Transformations

Accurate prediction of metallurgical phase transformations is an essential basis for autonomous optimization and rapid part qualification. Several methods can be used to estimate the evolution of phase fractions such as JMAK kinetics-based models, phase-field models, thermodynamic models, and data-driven machine learning models. Thermodynamic and phase-field-based methodologies solve multiphysics equations requiring numerous calibration parameters and significant computational resources. As a result, the computation domain is limited to a point or on order of micron-meters. The data-driven models rely on large datasets from experiments and simulations. While the JMAK model only provides information about phase fraction evolution, it can predict this evolution in near real-time using thermal history and thermodynamic data without restriction on the domain. JMAK models have been popularly used by researchers to model phase transformations occuring during additive manufacturing or over arbitrary temperature profiles. Commercial proprietary software such as Abaqus and Ansys or closed-source in-house implementations offer the ability to model JMAK based kinetics to predict phase transformation. However, these software packages are not open-source or freely available for use and development in conjunction with manufacturing machines, sensors, and machine learning algorithms. In addition, the use of the model is restricted by a license token. In contrast, given temperature profiles at multiple points in the domain, this Python-based PyJMAK model can compute phase evolution in parallel due to its stand-alone modular, voxel-based structure, and it can be executed on high-performance computing resources without any license restrictions.

Prabhune, Bhagya [Oak Ridge National Laboratory (O↗
DOE OSTI2015

Phase Transformations and Microstructural Evolution: Part II

The activities of the Phase Transformations Committee of the Materials Processing & Manufacturing Division (MPMD) of The Minerals, Metals & Materials Society (TMS) are oriented toward understanding the fundamental aspects of phase transformations. Emphasis is placed on the thermodynamic driving forces for phase transformations, the kinetics of nucleation and growth, interfacial structures and energies, transformation crystallography, surface reliefs, and, above all, the atomic mechanisms of phase transformations. Phase transformations and microstructural evolution are directly linked to materials processing, properties, and performance. In this issue, aspects of liquid–solid and solid-state phase transformations and microstructural evolution are highlighted. Many papers in this issue are highlighted by this paper, giving a brief summary of what they bring to the scientific community.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Propagation topography of redox phase transformations in heterogeneous layered oxide cathode materials

Redox phase transformations are relevant to a number of metrics pertaining to the electrochemical performance of batteries. These phase transformations deviate from and are more complicated than the conventional theory of phase nucleation and propagation, owing to simultaneous changes of cationic and anionic valence states as well as the polycrystalline nature of battery materials. Herein, we propose an integrative approach of mapping valence states and constructing chemical topographies to investigate the redox phase transformation in polycrystalline layered oxide cathode materials under thermal abuse conditions. We discover that, in addition to the three-dimensional heterogeneous phase transformation, there is a mesoscale evolution of local valence curvatures in valence state topographies. The relative probability of negative and positive local valence curvatures alternates during the layered-to-spinel/rocksalt phase transformation. In conclusion, the implementation of our method can potentially provide a universal approach to study phase transformation behaviors in battery materials and beyond.

25 ENERGY STORAGE↗
DOE OSTI2017

Deformation mode and strain path dependence of martensite phase transformation in a medium manganese TRIP steel

The martensite phase transformation dependence upon deformation modes and strain paths in a medium manganese (10 wt%) TRIP steel stamped into a T-shape panel was quantified through combination of 3D digital image correlation and synchrotron X-ray diffraction. The T-shape emulates a portion of a common anti-intrusion component. The stamping speed was kept intentionally slow (1 mm/s) so as to avoid excessive heat generation. The steel, which belongs to the third generation advanced high strength steel (3GAHSS) family, was chosen for two reasons: (1) it is two-phase, i.e. austenite and ferrite, with martensite resulting from deformation-induced phase transformation; (2) the 66 vol.% initial retained austenite volume fraction (RAVF) enabled a thorough examination of the martensite phase transformation at large deformation levels without exhaustion. Strain fields were coupled with measured RAVF values of small specimens extracted from specific locations on a formed T-shape panel. This enabled an exploration of the effects of linear, bilinear, and non-linear strain paths as well as deformation modes such as tension, plane strain, biaxial tension, and equibiaxial tension. Results suggest a significant martensite phase transformation dependence on deformation mode and strain path in the absence of fracture and when martensite phase transformation is unaffected by heat generated during forming. In general, the uniaxial and biaxial tension deformation modes facilitate the martensite phase transformation, while the smallest amount of martensite phase transformation occurs under plane strain. In conclusion, some discussion as to further application of the experimental methods detailed in this study to other 3GAHSS and the effects of fracture on martensite phase transformation is provided.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Electric-field control of tri-state phase transformation with a selective dual-ion switch

Materials can be transformed from one crystalline phase to another by using an electric field to control ion transfer, in a process that can be harnessed in applications such as batteries, smart windows and fuel cells. Increasing the number of transferrable ion species and of accessible crystalline phases could in principle greatly enrich material functionality. However, studies have so far focused mainly on the evolution and control of single ionic species (for example, oxygen, hydrogen or lithium ions). In this paper, we describe the reversible and non-volatile electric-field control of dual-ion (oxygen and hydrogen) phase transformations, with associated electrochromic and magnetoelectric effects. We show that controlling the insertion and extraction of oxygen and hydrogen ions independently of each other can direct reversible phase transformations among three different material phases: the perovskite SrCoO 3-δ , the brownmillerite SrCoO 2.5 , and a hitherto-unexplored phase, HSrCoO 2.5 . By analysing the distinct optical absorption properties of these phases, we demonstrate selective manipulation of spectral transparency in the visible-light and infrared regions, revealing a dual-band electrochromic effect that could see application in smart windows. Moreover, the starkly different magnetic and electric properties of the three phases—HSrCoO 2.5 is a weakly ferromagnetic insulator, SrCoO 3-δ is a ferromagnetic metal, and SrCoO 2.5 is an antiferromagnetic insulator—enable an unusual form of magnetoelectric coupling, allowing electric-field control of three different magnetic ground states. Finally, these findings open up opportunities for the electric-field control of multistate phase transformations with rich functionalities.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Strain rate sensitivity, microstructure variations, and stress-assisted β → α" phase transformation investigation on the mechanical behavior of dual-phase titanium alloys

In this study, the microstructures of three widely used dual-phase titanium alloys: Ti-6Al-4V, Ti-6Al-2Sn-4Zr-2Mo, and Ti-6Al-2Sn-4Zr-6Mo are characterized using backscatter electron imaging and the deformation behaviors in their individual α and β phases are investigated using in situ high-energy X-ray diffraction during uniaxial tension experiments. This is accompanied by calculation of the strain rate sensitivity (SRS) in these alloys, as a function of applied loading. The results of the calculated SRS and the mechanical response (in terms of lattice strains and hardening behaviors) are rationalized based on the local microstructure, composition, and texture of the alloy. A stress-induced β (BCC) to α" (orthorhombic) phase transformation is observed during the in-situ diffraction experiment, which permitted analysis of the lattice strain evolution during the phase transformation. Results from this study provide insights into the relationship between microstructure, composition, applied loading, and the deformation behavior, including effects on loading with time holds. Specifically, the results show that the microstructure, and not necessarily the chemical composition (Mo content), along with the applied loading have a dominant role in the observed SRS variation in titanium alloys. Further, the evolution of the α" (orthorhombic) phase is observed for the first time during deformation of an industrially relevant titanium alloy, Ti-6246.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Alpha – omega and omega – alpha phase transformations in zirconium under hydrostatic pressure: A 3D mesoscale study

Here, a three dimensional (3D) elastoplastic phase-field model is developed for modeling the hydrostatic pressure-induced alpha – omega phase transformation and the reverse phase transformation, i.e. omega – alpha, in zirconium (Zr). Plastic deformation and strain hardening of the material are also considered in the model. The microstructure evolution during both phase transformations is studied. The transformation start pressures at different temperatures are predicted and are plotted as a phase diagram. The effect of phase transformations on the mechanical properties of the material is also studied. The input data corresponding to pure Zr are acquired from experimental studies as well as by using the CALPHAD method. Our simulations show that three different omega variants form as laths. On release of pressure, reverse phase transformation initiates at lath boundaries. We observe that both phase transformations are martensitic in nature and also occur at the same pressure, i.e. little hysteresis. The transformation start pressures and the kinetics of the transformation predicted by our model are in good agreement with experimental results.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Nucleation and Epitaxy-Mediated Phase Transformation of a Precursor Cadmium Carbonate Phase at the Calcite/Water Interface

Mineral nucleation can be catalyzed by the presence of mineral substrates; however, the mechanisms of heterogeneous nucleation remain poorly understood. A combination of in situ time-sequenced measurements and nano-manipulation experiments were performed using atomic force microscopy (AFM) to probe the mechanisms of heteroepitaxial nucleation of otavite (CdCO3) on calcite (CaCO3) single crystals that exposed the (10-14) surface. Otavite and calcite are isostructural carbonates that display a 4% lattice mismatch, based on their (10-14) surface areas. AFM observations revealed a two-stage process in the nucleation of cadmium carbonate surface precipitates. As evidenced by changes in height, shape, growth behavior, and friction signal of the precipitates, a precursor phase was observed to initially form on the surface and subsequently undergo an epitaxy-mediated phase transformation to otavite, which then grew epitaxially. Nano-manipulation experiments, in which the applied force was increased progressively until precipitates were removed from the surface, showed that adhesion of the precursor phase to the substrate was distinctively weaker than that of the epitaxial phase, consistent with that of an amorphous phase. These findings demonstrate for the first time that heterogeneous mineral nucleation can follow a non-classical pathway like that found in homogenous aqueous conditions.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2019

Numerical Simulation of Residual Stress for Laser Welding of Ti-6Al-4V Alloy Considering Solid-State Phase Transformation

In the present work, a thermal-metallurgical-mechanical model which considered the influence of phase transformation was used to predict the residual stress field of Ti-6Al-4V after laser welding. In this model, the Johnson–Mehl–Avrami equation was used to predict diffusional solid-state phase transformations: α phase to β phase during heating and β phase to α phase during cooling. The Koistinen–Marburger equation was used to predict diffusionless solid-state phase transformation of β phase to martensite during cooling. The properties of material were obtained using a mixing rule based on the phase fraction and the property of each pure phase. By applying this model, the effect of solid-state phase transformations of Ti-6Al-4V alloy on temperature field and stress field during laser welding was considered in the simulation. In addition, experiments were carried out for comparison, which significantly verified the accuracy of the applied model.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Investigation on phase transformation mechanism of zeolite NaY under alkaline hydrothermal conditions

The phase transformation mechanism of zeolite NaY under alkaline hydrothermal conditions was investigated by UV Raman spectroscopy, X-ray diffraction, X-ray fluorescence and scanning electron microscopy techniques. The results revealed that the products and transformation rate are dependent on the alkalinities. All of the starting and resulting zeolites are constructed with the 4-ring and 6-ring secondary building units. The products have lower Si/Al ratio, higher framework density and smaller pore size, which are more stable under alkaline hydrothermal condition. During the phase transformation the fragments of faujasite are formed, then the fragments combine to form different zeolites depending on basicity. Zeolite NaY crystals are consumed as the reservoir for the transformation products during the recrystallization process. For the first time, a 4-membered ring intermediate was found at the early stage of the recrystallization process. A cooperative interaction of liquid and solid phases is required for inducing the phase transformation. - Graphical Abstract: Phase transformation of NaY zeolite under alkaline hydrothermal condition is achieved by the cooperative interaction of the liquid and solid phases. A 4-membered ring species is an intermediate for recrystallization process. Highlights: • The products and transformation rate are dependent on the alkalinity. • A 4-membered ring species is an intermediate for recrystallization process. • A cooperative interaction of liquid and solid phases is required.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Role of Exposure Atmospheres on Particle Coarsening and Phase Transformation of LiAlO 2

The phase transformation and particle coarsening of lithium aluminate (α-LiAlO 2 ) in electrolyte are the major causes of degradation affecting the performance and the lifetime of the molten carbonate fuel cell (MCFC). The stability of LiAlO 2 has been studied in Li 2 CO 3 -Na 2 CO 3 electrolyte under accelerated conditions in reducing and oxidizing gas atmospheres at temperatures of 650 and 750 for up to 500 hours. X-ray diffraction analyses show that the progressive transformation of α-LiAlO 2 to γ-LiAlO 2 phase proceeds with increasing temperature in lower P CO2 and lower P O2 environments. Spherical LiAlO 2 particles were transformed to coarsened pyramid-shape particles in 4% H 2 -3% H 2 O-N 2 and 100% N 2 (~10 ppm P O2 ) atmospheres. Under CO 2 -rich atmospheres (4% H 2 -30% CO 2 -N 2 and 70% air-30% CO 2 ), both phase and particle size remained unchanged at 650 and 750ºC. The selected area electron diffraction (SAED) pattern analysis indicated that the large pyramidal shape particles (~30 μm) were γ-LiAlO 2 phase. Experimental observations and related simulation results pertaining to particle coarsening and phase transformation behavior of LiAlO 2 are presented.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Pressure, temperature, and electric field dependence of phase transformations in niobium modified 95/5 lead zirconate titanate

Ceramic niobium modified 95/5 lead zirconate-lead titanate (PZT) undergoes a pressure induced ferroelectric to antiferroelectric phase transformation accompanied by an elimination of polarization and a volume reduction. Electric field and temperature drive the reverse transformation from the antiferroelectric to ferroelectric phase. The phase transformation was monitored under pressure, temperature, and electric field loading. Pressures and temperatures were varied in discrete steps from 0 MPa to 500 MPa and 25 °C to 125 °C, respectively. Cyclic bipolar electric fields were applied with peak amplitudes of up to 6 MV m{sup −1} at each pressure and temperature combination. The resulting electric displacement–electric field hysteresis loops were open “D” shaped at low pressure, characteristic of soft ferroelectric PZT. Just below the phase transformation pressure, the hysteresis loops took on an “S” shape, which split into a double hysteresis loop just above the phase transformation pressure. Far above the phase transformation pressure, when the applied electric field is insufficient to drive an antiferroelectric to ferroelectric phase transformation, the hysteresis loops collapse to linear dielectric behavior. Phase stability maps were generated from the experimental data at each of the temperature steps and used to form a three dimensional pressure–temperature–electric field phase diagram.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Experimental evidence of α → β phase transformation in SiC quantum dots and their size-dependent luminescence

Phase transformation can occur among different SiC polytypes under extreme conditions such as high pressure or temperature. It remains unknown whether phase transformation can occur under normal conditions. We demonstrate that the α → β phase transformation can occur at ambient temperature and pressure in nanoscale SiC. The microstructural characterization and light absorption and emission spectroscopy demonstrate the occurrence of this phase transformation. It is found that the quantum-confinement luminescence dominates in larger SiC quantum dots (QDs) and the surface-defect luminescence dominates in ultrasmall SiC QDs. The rare phenomenon of multiple-phonon-assisted light absorption is observed in the SiC QDs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Evidence of an oxidation induced phase transformation for a delta phase plutonium-gallium alloy

The oxidation of an ~1.5 at% Ga plutonium metal alloy in dry air as a function of time was studied using a combination of FIB-SEM, AES, and XRD. Analysis of SEM images of FIB cross-sections of the oxide allowed for direct measurement of the oxide thickness as well as determination of heterogeneity in the extent of the oxide. AES analysis performed on cross-sections of the oxide allowed for quantitative analysis of the atomic composition and semi-quantitative analysis of the chemical composition. Initial preparation of the sample was found to induce a martensitic transformation to α' - Pu with an average thickness of 233 nm. Electropolishing was found to be sufficient to fully remove the α' layer with creation of only a minimum oxide layer. Growth of the oxide in dry air was found to initially follow parabolic kinetics, with a parabolic rate constant orders of magnitude higher than expected for δ-Pu but in-line with values extrapolated to room temperature for α-Pu. Following complete oxidation of the initial α` layer, further regions of plutonium metal depleted in gallium were observed to form at the oxide / metal interface. However, gallium, as Ga 2 O 3 , was found to be enriched at the surface and present in the oxide in an amount comparable to the relative Ga:Pu ratio of the bulk metal alloy. Finally, the results presented here serve to bridge a diverse array of previous experimental and theoretical data and provide the first comprehensive view of the fate of the δ-stabilizer during formation of an oxide.

36 MATERIALS SCIENCE↗
DOE OSTI2018

In-situ TEM observation of hcp-Ti to fcc-Ti phase transformation in Nb-Ti-Si based alloys

Highlights: • Hcp-Ti to fcc-Ti phase transformation has been investigated by direct TEM observation. • Two periodic structures nucleate and act as modulated structures during the hcp-Ti to fcc-Ti phase transformation. • The transformation proceeds through formation of growth ledges at interfaces. • Stability of Ti might be decreased in the following order: hcp, periodic structures, fcc. - Abstract: Phase transformation process of interfacial Ti precipitates in Nb-Ti-Si based alloys is systematically investigated by in-situ transmission electron microscopy (TEM) observation. The Ti precipitates exhibit an uncommon face-centered cubic (fcc) structure, which can be identified by analyzing its chemical composition and phase transformation characteristics. Fcc-Ti precipitates precipitate from Nbss and partially transform into hexagonal close-packed Ti (hcp-Ti) lamellae during heat-treatment, which will reversely transform into fcc-Ti lamellae during heating in TEM. Two periodic structures nucleate and act as modulated structures in the process of hcp-Ti to fcc-Ti reverse phase transformation. The transformation proceeds through formation of growth ledges at interfaces. Origins of the two periodic structures and ledge model for the phase transformation have been discussed.

36 MATERIALS SCIENCE↗
NASA NTRS1988

Low temperature phase transformations in the metallic phases of iron and stony-iron meteorites

The nickel content and the structure of kamacite and decomposed taenite (clear taenite 1, CT-1; the cloudy zone, CZ; and clear taenite 2, CT-2) in the metallic phases of meteorites were determined using X-ray microanalysis techniques in the AEM. The kamacite near the CT-1 interface was found to contain about 4 wt pct Ni. The CT-1 structure contains 51.4-45.6 wt pct Ni; it is ordered FeNi with the L1(0) superstructure. The CZ structure consists of two phases: a globular phase (ordered FeNi containing 50.9 wt pct Ni) and a surrounding honeycomb martensitic phase containing 11.7 wt pct Ni. The CT-2 was found in all of the iron meteorite groups studied and in the pallasites, but not in the mesosiderites. Based on the preliminary evidence, this region is believed to be ordered Fe3Ni. Possible mechanisms for the decomposition of taenite are discussed.

Reuter, K. B.↗
DOE OSTI2026

Nanocrystal Geometry Governs Phase Transformation Pathways in Palladium Hydride

Pathways and structural dynamics of phase transformations impact performance of materials in energy and information storage technologies. Palladium hydride (PdH x ) nanocrystals are an ideal model system for studying solute-induced phase transformations, where elastic energy from lattice mismatch between α-PdH x and β-PdH x phases is often considered a key to determining the transformation pathways. α/β-PdH x interfacial elastic energy is affected by the confined geometry of a nanocrystal. However, how nanocrystal geometry influences phase transformation pathways is largely unknown. Using in situ liquid phase transmission electron microscopy, we directly visualize hydrogenation in Pd nanocrystals with two geometries, a nanocube and a hexagonal nanoplate. Both follow similar sequences of an initially curved nucleus, interface flattening, and reverse-stage nucleation; however, their evolving α/β-PdH x interfaces exhibit geometry-dependent crystallographic alignments. In nanocubes, {100}-aligned configurations conform to static elastic energy ordering, representing a pathway that maintains a local mechanical equilibrium, whereas nanoplates display both {110}- and {211}-aligned interfaces. Theoretical simulations show that geometry determines the accessibility of alternative phase transformation pathways as the system is driven far from equilibrium during hydrogenation. In conclusion, these findings identify geometry as a fundamental parameter for directing phase transformation pathways, offering design principles for accessing atypical configurations and improving properties of intercalation-based devices.

Lee, Daewon [Lawrence Berkeley National Laboratory↗
DOE OSTI2025

Phase transformation kinetics model for metals

We develop a new model for phase transformation kinetics in metals by generalizing the Levitas–Preston (LP) phase field model of martensite phase transformations (see Levitas and Preston (2002a,b) and Levitas et al. (2003)) to arbitrary pressure. Furthermore, we account for and track: the interface speed of the pressure-driven phase transformation, properties of critical nuclei, as well as nucleation at grain sites and on dislocations and homogeneous nucleation. The volume fraction evolution of each phase is described by employing KJMA (Kolmogorov, 1937; Johnson and Mehl, 1939; Avrami, 1939, 1940, 1941) kinetic theory. We then test our new model for iron under ramp loading conditions and compare our predictions for the α → ϵ iron phase transition to experimental data of Smith et al. (2013). In conclusion, more than one combination of material and model parameters (such as dislocation density and interface speed) led to good agreement of our simulations to the experimental data, thus highlighting the importance of having accurate microstructure data for the sample under consideration.

36 MATERIALS SCIENCE↗