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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.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS2024

Martensitic Phase Transition in Complex NiTi-Based Shape Memory Alloys from First-Principles Calculations

Recent rapid progresses in physics theory and computational power have made it possible to accurately predict the phase transitions and martensitic transition temperatures (MTTs) in shape memory alloys (SMAs) from first principles. However, previously theory and calculations [1-4] were applied only to study highly ordered stoichiometric binary alloys such as NiTi, PdTi and NiHf. Here we report on our recent first-principles investigations [5,6] on Ni 0.5 Ti 0.5-x Hf x and Pd x Ni 0.5-x Ti 0.5 ternaries and off-stoichiometric NiTi, and the predicted martensitic phase transitions in these complex SMAs are in good agreement with experimental findings. In particular, the calculated MTTs for all these compositions are within 100 K compared with the corresponding measured data, and our results also reveal the origin of the striking asymmetry in MTT of the off-stoichiometric NiTi near equiatomic compositions. We will address various techniques to overcome the difficulty encountered in studying ternaries and off-stoichiometic binaries associated with disorder and/or much lowered symmetry. Our theoretical approach is expected to be a broadly applicable and predictive theory for designing complex SMAs with desirable properties. References: [1] J. B. Haskins, A. E. Thompson, and J. W. Lawson, Phys. Rev B 94 , 214110 (2016). [2] J. B. Haskins and J. W. Lawson, J. App. Phys. 121 , 205103 (2017). [3] J. B. Haskins, H. Malmir, S. J. Honrao, L. A. Sandoval, and J. W. Lawson, Acta Materialia 212 , 116872 (2017). [4] Z. Wu, J. W. Lawson, and O. Benafan, Phys. Rev. B 106 , L140102 (2022). [5] Z. Wu, H. Malmir, O. Benafan, and J. W. Lawson, Acta Materialia 261 , 119362 (2023). [6] Z. Wu, J. W. Lawson, and O. Benafan, Phys. Rev. B 108 , L140103 (2023).

Zhigang Wu↗
DOE OSTI2023

Ultrafast Martensitic Phase Transition Driven by Intense Terahertz Pulses

We report on an ultrafast nonequilibrium phase transition with a strikingly long-lived martensitic anomaly driven by above-threshold single-cycle terahertz pulses with a peak field of more than 1 MV/cm. A nonthermal, terahertz-induced depletion of low-frequency conductivity in Nb 3 Sn indicates increased gap splitting of high-energy 12 bands by removal of their degeneracies, which induces the martensitic phase above their equilibrium transition temperature. In contrast, optical pumping leads to a Γ 12 gap thermal melting. Such light-induced nonequilibrium martensitic phase exhibits a substantially enhanced critical temperature up to ~100 K, i.e., more than twice the equilibrium temperature, and can be stabilized beyond technologically relevant, nanosecond time scales. Together with first-principle simulations, we identify a compelling terahertz tuning mechanism of structural order via Γ 12 phonons to achieve the ultrafast phase transition to a metastable electronic state out of equilibrium at high temperatures far exceeding those for equilibrium states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2016

Ab Initio Simulations of Phase Stability and Martensitic Transitions in NiTi

For NiTi based alloys, the shape memory effect is governed by a transition from a low-temperature martensite phase to a high-temperature austenite phase. Despite considerable experimental and computational work, basic questions regarding the stability of the phases and the martensitic phase transition remain unclear even for the simple case of binary, equiatomic NiTi. We perform ab initio molecular dynamics simulations to describe the temperature-dependent behavior of NiTi and resolve several of these outstanding issues. Structural correlation functions and finite temperature phonon spectra are evaluated to determine phase stability. We show that finite temperature, entropic effects stabilize the experimentally observed martensite (B19') and austenite (B2) phases while destabilizing the theoretically predicted (B33) phase. Free energy computations based on ab initio thermodynamic integration confirm these results and permit estimates of the transition temperature between the phases. In addition to the martensitic phase transition, we predict a new transition between the B33 and B19' phases. The role of defects in suppressing phase transformation temperatures is discussed.

Simulations↗
NASA NTRS2016

Ab Initio Simulations of Temperature Dependent Phase Stability and Martensitic Transitions in NiTi

For NiTi based alloys, the shape memory effect is governed by a transition from a low-temperature martensite phase to a high-temperature austenite phase. Despite considerable experimental and computational work, basic questions regarding the stability of the phases and the martensitic phase transition remain unclear even for the simple case of binary, equiatomic NiTi. We perform ab initio molecular dynamics simulations to describe the temperature-dependent behavior of NiTi and resolve several of these outstanding issues. Structural correlation functions and finite temperature phonon spectra are evaluated to determine phase stability. In particular, we show that finite temperature, entropic effects stabilize the experimentally observed martensite (B19') and austenite (B2) phases while destabilizing the theoretically predicted (B33) phase. Free energy computations based on ab initio thermodynamic integration confirm these results and permit estimates of the transition temperature between the phases. In addition to the martensitic phase transition, we predict a new transition between the B33 and B19' phases. The role of defects in suppressing these phase transformations is discussed.

nickel titanium↗
DOE OSTI2024

Crystallographic map: A general lattice and basis formalism enabling efficient and discretized exploration of crystallographic phase space

Three-dimensional lattices are fundamental to solid-state physics. The description of a lattice with an atomic basis constitutes the necessary information to predict solid phase properties and evolution. Here, we present an algorithm for systematically exploring crystallographic phase space. Further, coupled with ab initio techniques, such as density functional theory, this algorithm offers an approach for exploring and tuning materials behavior, with a broad range of potential applications: particularly martensitic phase transformations and materials stability.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Towards Accurate Predictions of Martensitic Transition Temperatures for Shape Memory Alloys from Ab Initio Simulations

Experimentally, NiTi undergoes a single martensitic phase transition around 341 K from the lowtemperature (T) monoclinic B19’ phase (P21/m) to the high-temperature cubic B2 phase (Pm3m). Theoretically, an orthorhombic B33 (Cmcm) has also been proposed as the T=0 ground state structure, although this phase has never been observed. Accurate predictions of martensitic transition temperatures (MTT) have remained elusive in part due to several well-known theoretical complexities of these systems including low temperature instabilities of the B2 phase. Recently, we proposed a rigorous thermodynamic integration approach based on ab initio simulations to resolve many of these difficulties [1,2]. However, an unsatisfying overprediction of the MTT relative to experiment (by ~100 K) means a fully quantitative theory is still lacking. In this work, we report several new developments to our method that bring first principles theory and experiment much closer into agreement. Our calculations indicate that phonon free energies at low temperature stabilizes B19’ over B33, rationalizing B19’ as the ground state down to T=0. We also find that accurate computations of the electronic free energy, i.e. the change in energy and the appearance of electronic configurational entropy due to finite temperature, is crucial to obtain accurate MTT. Incorporating these corrections results in an MTT prediction of 365 K for binary NiTi, which is in very close agreement with experiment. Our theoretical approach is expected to be a broadly applicable and predictive theory for MTT of SMAs.

Zhigang Wu↗
DOE OSTI2025

Strength, deformation, and the fcc–hcp phase transition in condensed Kr and Xe to the 100 GPa pressure range

The rare gas solids exhibit systematic differences in crystal structure, phase transition conditions, bond strength, and other physical properties. The physical properties of heavy rare gas solids krypton and xenon are modified by the martensitic phase transition from face-centered cubic to hexagonal close packed structure over a broad pressure range. Crystal structure, strength, and plastic deformation of krypton and xenon have been investigated at 300 K using compression in the diamond-anvil cell with synchrotron angle-dispersive x-ray diffraction and complementary ruby fluorescence spectroscopy for Xe. Stacking faults indicative of the fcc–hcp phase transition are observed at pressures at and above 1.23 ± 0.05 and 1.9 ± 0.6 GPa in Kr and Xe, respectively. The transition remains incomplete in both solids to pressures greater than 100 GPa. Strength determined from stress measurements in Pt and ruby standards at pressures up to 111 GPa and complemented by observations of strain and texture measurements obtained by x-ray diffraction in the radial geometry to 100 GPa indicates similar or higher strength than Ar at all conditions, with significant stiffening at 15–20 GPa. Radial diffraction data reveal the persistence of broad highly textured fcc diffraction lines to 101 GPa in Xe, suggesting that the axial measurements may underestimate the metastable persistence of the fcc phase due to biased sampling of hcp crystallites resulting from preferred crystallite orientation. Kr and Xe are compared with He, Ne, and Ar for a systematic understanding of physical properties and phase equilibria of rare gas solids.

Compressive stress↗
DOE OSTI2024

Antiferroelectric Ceramics for Energy–Efficient Capacitors by Theory–Guided Discovery

Antiferroelectric ceramics, via the electric-field-induced antiferroelectric (AFE)–ferroelectric (FE) phase transitions, show great promise for high-energy-density capacitors. Yet, currently, only 70–80% energy release is found during a charge–discharge cycle. Here, for PbZrO 3 -based oxides, geometric nonlinear theory of martensitic phase transitions is applied (first used to guide supercompatible shape-memory alloys) to predict the reversibility of the AFE–FE transition by using density-functional theory to assess AFE/FE interfacial lattice-mismatch strain that assures ultralow electric hysteresis and extended fatigue lifetime. A good correlation of mismatch strain with electric hysteresis, hence, with energy efficiency of AFE capacitors is observed. Here, guided by theory, high-throughput material search is conducted and AFE compositions with a near-perfect charge–discharge energy efficiency (98.2%), i.e., near-zero hysteresis are discovered. And the fatigue life of the capacitor reaches 79.5 million charge–discharge cycles, a factor of 80 enhancement over AFE ceramics with large electric hysteresis.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

A Machine Learning Approach to Predict Martensitic Transition Temperatures for Shape Memory Alloys

Shape memory alloys (SMAs) are a unique class of materials with several remarkable properties including shape recovery, superelasticity, etc. Especially important for many NASA applications is the ability to tune the martensitic phase transition temperature by varying the alloy composition. Nickel-titanium (NiTi) based alloys are the most widely studied of this class, with compositions involving ternary, quaternary, or higher additions being considered. Over the past several years, a significant database of SMA properties has been assembled by NASA researchers. Such a database is ideal for data science-based approaches including machine learning. We present results from a developed machine learning model capable of accurately predicting the transition temperature of SMAs across a wide range of compositions. Our model has the added benefit of interpretability and even provides confidence intervals for our predictions. This model will make rapid screening and design of new SMA materials possible. Predictions from the machine learning model can be validated by empirical and/or atomistic scale modeling.

Shreyas Honrao↗
NASA NTRSDate not supplied

Towards Accurate and Efficient Predictions of Martensitic Transition Temperatures for Shape Memory Alloys from First Principles

Recent rapid progresses in physics theory and computational power have made it possible to predict the martensitic transition temperatures (MTTs) in shape memory alloys (SMAs) from first principles [1-3]. In particular, rigorous while time-consuming thermodynamic integration has been employed to compute the anharmonic phonon free energies, which play a crucial role in determining martensitic phase transitions in SMAs. However, this approach has only been applied to simple binaries, and its accuracy is unsatisfying for certain SMAs such as the most commonly used NiTi. In this work, we report on several new developments to our method that bring first-principles theory and experiment much closer into agreement including the MTT of NiTi, and that improve the computational efficiency significantly. We have applied our refined approach to investigate the Ni0.5Ti0.5-xHfx and PdxNi0.5-xTi0.5 ternaries, and the predicted MTT for each composition is within 100K compared with experiment. We will address various techniques to overcome the difficulty encountered in studying ternaries. Our theoretical approach is expected to be a broadly applicable and predictive theory for designing complex SMAs with desirable properties. [1] J.B. Haskins, A.E. Thompson,and J.W. Lawson, Phys. Rev B 94, 214110 (2016). [2] J.B. HaskinsandJ.W. Lawson, J. App. Phys. 121, 205103 (2017). [3] J.B. Haskins, H. Malmir, S. J. Honrao, L. A. Sandoval, and J.W. Lawson, Acta Materialia 212, 116872 (2017).

Zhigang Wu↗
NASA NTRSDate not supplied

Towards Accurate and Efficient Predictions of Martensitic Transition Temperatures for Shape Memory Alloys from First Principles

Recent rapid progresses in physics theory and computational power have made it possible to predict the martensitic transition temperatures (MTTs) in shape memory alloys (SMAs) from first principles [1-3]. In particular, rigorous while time-consuming thermodynamic integration has been employed to compute the anharmonic phonon free energies, which play a crucial role in determining martensitic phase transitions in SMAs. However, this approach has only been applied to simple binaries, and its accuracy is unsatisfying for certain SMAs such as the most commonly used NiTi. In this work, we report on several new developments to our method that bring first-principles theory and experiment much closer into agreement including the MTT of NiTi, and that improve the computational efficiency significantly. We have applied our refined approach to investigate the Ni0.5Ti0.5-xHfx and PdxNi0.5-xTi0.5 ternaries, and the predicted MTT for each composition is within 100K compared with experiment. We will address various techniques to overcome the difficulty encountered in studying ternaries. Our theoretical approach is expected to be a broadly applicable and predictive theory for designing complex SMAs with desirable properties.

Zhigang Wu↗
NASA NTRSDate not supplied

A Machine Learning Approach to Design Shape Memory Alloys for NASA Applications

Shape memory alloys (SMAs) are a unique class of materials with several remarkable properties including shape recovery, superelasticity, etc. Nickel-titanium (NiTi) based alloys are the most widely studied of this class, with compositions including ternary, quaternary, or higher additions being considered. Especially important for many NASA applications is the ability to tune the martensitic phase transition temperature of NiTi alloys by varying the alloy composition and processing conditions. In addition, low hysteresis and an acceptable recoverable transformation strain are required. Over the past several years, a significant database of SMA properties has been assembled by NASA researchers. Such a database is ideal for data science-based approaches. We present results from our machine learning approach for designing new SMAs with target properties within our range of interest. Our developed models are capable of accurately predicting the transition temperature, hysteresis, and transformation strain of SMAs across a wide range of compositions. This approach has the potential to significantly accelerate the discovery and design of new SMA materials.

Shreyas Jaikumar Honrao↗
NASA NTRSDate not supplied

Ab Initio Simulations of Martensitic Phase Transformations in NiTi-based High Temperature Ternary Shape Memory Alloys: NiTiHf and NiTiZr

Ab initio simulations of phase stability and martensitic phase transitions are performed for NiTi-based ternary shape memory alloys (SMAs). Specifically, we considered NiTiHf and NiTiZr, which are highly studied for high temperature SMA applications. Previously, we performed investigations of ordered NiTi and related binaries [1,2]. However, similar approaches for chemically disordered compounds present additional difficulties. In this work, special quasi-random structures (SQS) were generated for various compositions, x∈[0,0.5], of Ni0.5Ti(0.5-x)Hfx and Ni0.5Ti(0.5-x)Zrx to capture chemical disorder of off-stoichiometric compounds. Phase stability was evaluated through analysis of finite temperature phonon spectra using temperature dependent effective potential (TDEP) method. Free energies for the cubic B2 phase of NiTiHf and NiTiZr were computed using ab initio thermodynamic integration (AITI) developed previously [1,2]. Free energies for monoclinic B19’ and orthorhombic B33 phases were evaluated via quasi harmonic approximations (QHA). Our results show a critical composition (xc) where the three phases of B2, B19’ and B33 meet, i.e. there is a tri-critical point. For x xc, the transition is between B33 and B2, i.e. it is not a shape memory transition. The approach presented here opens the door to ab initio based predictions of MTT for arbitrary ternary SMAs.

Hessam Malmir↗
DOE OSTI2023

NMR study of Ni 50+x ⁢Ti 50-x strain glasses

Here, we studied Ni 50+x ⁢Ti 50-x with compositions up to x = 2, performing 47 Ti and 49 Ti nuclear magnetic resonance (NMR) measurements from 4 to 400 K. For large x in this system, a strain glass appears in which frozen ferroelastic nanodomains replace the displacive martensite structural transition. Here, we demonstrate that NMR can provide an extremely effective probe of the strain-glass freezing process, with large changes in NMR line shape due to the effects of random strains which become motionally narrowed at high temperatures. At the same time with high-resolution x-ray diffraction we confirm the lack of structural changes in x ≥ 1.2 samples, while we show that there is little change in the electronic behavior across the strain-glass freezing temperature. NMR spin-lattice relaxation time (T 1 ) measurements provide a further measure of the dynamics of the freezing process, and indicate a predominantly thermally activated behavior both above and below the strain-glass freezing temperature. We show that the strain-glass results are consistent with a very small density of critically divergent domains undergoing a Vogel-Fulcher-type freezing process, coexisting with domains exhibiting faster dynamics and stronger pinning.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Measurement of the Hugoniot and shock-induced phase transition stress in wrought 17-4 PH H1025 stainless steel

Uniaxial strain, reverse-ballistic impact experiments were performed on wrought 17-4 PH H1025 stainless steel, and the resulting Hugoniot was determined to a peak stress of 25 GPa through impedance matching to known standard materials. The measured Hugoniot showed evidence of a solid–solid phase transition, consistent with other martensitic Fe-alloys. The phase transition stress in the wrought 17-4 PH H1025 stainless steel was measured in a uniaxial strain, forward-ballistic impact experiment to be 11.4 GPa. Linear fits to the Hugoniot for both the low and high pressure phase are presented with corresponding uncertainty. The low pressure martensitic phase exhibits a shock velocity that is weakly dependent on the particle velocity, consistent with other martensitic Fe-alloys.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Towards Accurate and Efficient Predictions of Martensitic Transition Temperatures for Shape Memory Alloys from First Principles

Shape memory alloys (SMAs) can remember and recover their original shapes upon heating due to the existence of a reversible martensitic transition (MT) between the high-temperature austenite (A) and low-temperature martensite (M) phases. The martensitic transition temperature (MTT) is a crucial characteristic of an SMA. SMAs have a wide range of potential applications in aerospace, civil engineering, bioengineering, etc., but their operating temperatures are limited by the available SMAs. MTT can be tuned by alloying a binary with other metals, and the multicomponent NiTi-based SMAs have attracted tremendous research efforts recently. It is not efficient to employ the trial-and-error method alone due to the dramatically increased complexity and possibilities in compositions, and thus reliable theory and accurate computations play an indispensable role in creating SMAs with desirable properties.

Zhigang Wu↗
DOE OSTI2021

Flexocaloric effect near a ferroelastic transition

A Ginzburg-Landau model embedded into a vibrational model is used to study the flexocaloric effect in a beam near a ferroelastic transition. The caloric response upon bending is characterized by the isothermal entropy change and the adiabatic temperature change of the beam. Here, we obtain a larger response relative to the strength of the applied forces at temperatures slightly above the transition temperature. It is also obtained that the maximum caloric response is almost linear with the bending angle of the beam, whereas the relation between the bending angle and the applied forces is highly nonlinear. Small hysteresis associated with the phase transition is obtained for sufficiently large bending forces due to the existence of a critical point in the temperature-stress phase diagram of the ferroelastic material. Finally, the microstructure changes with bending in the beam are consistent with previous experimental observations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗