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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Lattice vacancy migration barriers in Fe-Ni alloys, and an indication as to why Ni atoms diffuse slowly: A first-principles study

Lattice vacancy migration barriers in ferromagnetic Fe 𝑥 ⁢Ni 1−𝑥 alloys (0.4 ≤ 𝑥 ≤ 0.6) are accurately quantified within the framework of ab initio electronic structure calculations using the nudged elastic band (NEB) method. Both the atomically disordered (A1) fcc phase, as well as the atomically ordered, tetragonal L⁢1 0 phase—which is under consideration as a material for a rare-earth-free gap magnet for advanced engineering applications—are investigated. Across an ensemble of NEB calculations performed on supercell configurations spanning a range of compositions and containing disordered, partially ordered, and fully ordered structures, we find that Ni-vacancy interchanges encounter significantly higher energetic barriers than do Fe-vacancy interchanges. We contend that this aspect is a key factor in determining the differences in mobility between Fe and Ni atoms in this ferromagnetic alloy. Moreover, we are able to interpret these findings in terms of the ferromagnetic alloy's underlying spin-polarized electronic structure. Specifically, we report a coupling between the size of local lattice distortions and the magnitude of the local electronic spin polarization around vacancies. This causes Fe atoms to relax into lattice vacancies, while Ni atoms remain rigidly fixed to their original lattice positions. These results give atomic-scale insight into the longstanding experimental observation that Ni exhibits remarkably slow atomic diffusion in Fe-Ni alloys.

density functional theory↗
NASA NTRS1965

Fe-ni phase diagram

Alpha and gamma solubility limits in iron-nickel phase diagram at high temperatures - quench- and-anneal and diffusion couple techniques and electron probe microanalysis

PHASE DIAGRAM↗
NASA NTRS1968

Study reveals effect of aluminum on saturation moment of Fe-Ni alloys

Study of saturation magnetization, important in the investigation of the electronic structure of alloys, reveals the effect of aluminum on the saturation moments of iron-nickel alloys. The saturation magnetizations were extrapolated to the absolute zero of temperature for calculating average atomic moments.

Aldred, A. T.↗
NASA NTRS1971

Metallographic and electron-microprobe studies of returned lunar samples with significant amounts of metallic Fe-Ni

Metal particles from the Apollo 11 and 12 soil are both meteoritic and lunar in origin. In the Apollo 12 soil, most of the metal particles are meteoritic, based on their Ni-Co contents. On the other hand, there is a much smaller proportion of meteoritic metal among the metallic inclusions in the lunar soil particles. The structures and compositions of the phases present in many of the remelted metal particles indicate either slow cooling or a reheating of those samples on the moon's surface in the 500-600 C temperature range for a year or more. Most of the meteoritic particles studied were probably originally pieces of chondrites.

Goldstein, J. I.↗
DOE OSTI2025

Sound velocities and thermal equation of state of fcc -iron-nickel alloys at high pressure and high temperature: Implications for the cores of Moon and several planets

Fcc-Fe-Ni alloy is believed to be the most dominant solid constitute of moderate-sized terrestrial planetary cores. Investigating the physical properties, especially the density and sound velocity of Fe-Ni alloys and comparing them with seismic observations is an indispensable approach to constructing compositional models for planetary interiors. In this study, we conducted sound velocity measurements on Fe-Ni alloys with 10 wt.% and 20 wt.% Ni up to ∼13.5 GPa and 1073 K, using the ultrasonic interferometry technique in a multi-anvil apparatus in conjunction with synchrotron radiation. By fitting the experimental data to finite strain equations, the bulk and shear moduli and their pressure and temperature derivatives are derived, yielding K S0 =145.8(14) GPa, G 0 = 73.2(7) GPa, K S0 ’ = 5.89(24), G 0 ’ = 2.89(8), (∂K S /∂T) P = -0.0181(12) GPa/K and (∂G/∂T) P = -0.0393(10) GPa/K for fcc-Fe 80 Ni 20 . An examination of the density-velocity relationship shows that compressional wave velocity is insensitive to temperature within the current pressure and temperature range, while shear wave velocity exhibits a large reduction with increasing temperature. Here, extrapolation of the sound velocities following the finite strain theories suggests that much slower Vs should be expected at pressure and temperature conditions corresponding to those of the lunar core. Possible core density and velocity profiles for other moderate planets and satellites, such as Mars, Mercury, and Ganymede are also calculated.

Equation of state↗
DOE OSTI2025

Analytical gradient-based optimization of CALPHAD model parameters

The calibration of CALPHAD (CALculation of PHAse Diagrams) models involves the solution of a very challenging high-dimensional multiobjective optimization problem. Traditional approaches to parameter fitting predominantly rely on gradient-free methods, which while robust, are computationally inefficient and often scale poorly with model complexity. In this work, we introduce and demonstrate a generalizable framework for analytic gradient-based optimization of the parameters of the CALPHAD model enabled by the recently formalized Jansson derivative technique. This method allows for efficient evaluation of gradients of thermodynamic properties at equilibrium with respect to model parameters, even in the presence of arbitrarily complex internal degrees of freedom. Leveraging these semi-analytic gradients, we employ the conjugate gradient (CG) method to optimize thermodynamic model parameters for four binary alloy systems: Cu-Mg, Fe-Ni, Cr-Ni, and Cr-Fe. Across all systems, CG achieves comparable or superior optimality relative to Bayesian ensemble Markov Chain Monte Carlo (MCMC) with improvements in computational efficiency ranging from one to three orders of magnitude. Furthermore, our results establish a new paradigm for CALPHAD assessments in which high fidelity data-rich model calibration becomes tractable using deterministic gradient-informed algorithms.

CALPHAD↗
NASA NTRS1971

Xe and Kr analyses of silicate inclusions from iron meteorites.

Measurements have been conducted of the amounts and isotopic composition of Xe and Kr in silicate inclusions of several iron meteorites. It is shown that the Xe and Kr contents are comparable to chondritic values. The isotopic compositions show trapped gas of both chondritic and atmospheric composition. Large spallation effects occur in some of the meteorites; the spallation spectra in some instances differ from those reported for stone meteorites. In several meteorites, very large neutron capture effects on Br and I occur. All samples have pronounced Xe129 excesses which apparently indicate differences in the formation times from chondrites of less than about 100 million years; however, the presence of trapped Xe132 in silicates which were enclosed in molten Fe-Ni and cooled slowly proves that they were not entirely outgassed, so that some of the Xe129 excess may also be trapped.

Bogard, D. D.↗
NASA NTRS1972

The effect of phosphorus on the formation of the Widmanstaetten pattern in iron meteorites.

Use of a combination of a revised Fe-Ni-P phase diagram and laboratory cooling experiments on Fe-Ni-P alloys to determine the effect of P on the formation of the Widmanstaetten pattern. From the phase diagram results, two reaction paths were found for the formation of kamacite (1) gamma (taenite) yields alpha (kamacite) + gamma (taenite) and (2) gamma yields gamma + Ph /phosphide, (FeNi)3P/ yields alpha + gamma + Ph. The reaction path gamma yields alpha + gamma is preferred at low P contents, while at higher P contents and at Ni contents greater than 7.0 wt.%, the reaction path gamma yields gamma + Ph yields alpha + gamma + Ph controls the formation of kamacite. Above 7 wt.% Ni, the effect of P on the equilibrium nucleation temperature of kamacite is quite small, less than about plus or minus 30 C with respect to the Fe-Ni binary diagram. The addition of P (greater than 0.1 wt.%) to meteorites promotes nucleation of kamacite at higher temperatures and effectively lowers the amount of undercooling necessary to nucleate kamacite homogeneously. Ni has just the opposite effect, decreasing the temperature of nucleation and increasing the amount of undercooling. It is concluded that significant amounts of undercooling, 50 to 100 C, are necessary for the nucleation of the Widmanstaetten structure in meteorites, and that chemical equilibrium is maintained in the various phases of slowly cooled iron meteorites to 650 C and probably to 600 C.

Goldstein, J. I.↗
NASA NTRS1972

Normal evaporation of binary alloys

In the study of normal evaporation, it is assumed that the evaporating alloy is homogeneous, that the vapor is instantly removed, and that the alloy follows Raoult's law. The differential equation of normal evaporation relating the evaporating time to the final solute concentration is given and solved for several important special cases. Uses of the derived equations are exemplified with a Ni-Al alloy and some binary iron alloys. The accuracy of the predicted results are checked by analyses of actual experimental data on Fe-Ni and Ni-Cr alloys evaporated at 1600 C, and also on the vacuum purification of beryllium. These analyses suggest that the normal evaporation equations presented here give satisfactory results that are accurate to within an order of magnitude of the correct values, even for some highly concentrated solutions. Limited diffusion and the resultant surface solute depletion or enrichment appear important in the extension of this normal evaporation approach.

Li, C. H.↗
NASA NTRS1972

Temperature-time relationships from lunar two phase metallic particles /14310, 14163, 14003/.

Electron-microprobe and metallographic techniques are applied in an analysis of individual phases in two-phase metallic alpha + gamma particles and phosphide-metal particles separated magnetically or mechanically from three lunar soil samples. The interface equilibrium temperatures of the two-phase particles during their lunar residence are inferred from experimental Fe-Ni and Fe-Ni-P equilibrium diagrams. Times of equilibration are determined in some cases.

Axon, H. J.↗
NASA NTRS1974

Evaporative segregation in 80% Ni-20% Cr and 60% Fe-40% Ni alloys

An analytical approach is outlined to calculate the evaporative segregation behavior in metallic alloys. The theoretical predictions are based on a 'normal' evaporation model and have been examined for Fe-Ni and Ni-Cr alloys. A fairly good agreement has been found between the predicted values and the experimental results found in the literature.

Gupta, K. P.↗
NASA NTRS1974

The Tucson meteorite

Tucson is an unusual iron meteorite which contains highly reduced silicate inclusions and elemental silicon and chromium in solution. The metal matrix of Tucson was found to be chemically uniform, suggesting that homogenization has occurred at elevated temperatures. The microstructure of the metal consists of plessite and thin ribbons of kamacite. Nickel and phosphorus concentrations indicate that kamacite nucleated along prior taenite grain boundaries at about 650 C, and grew upon cooling to 500 C. Kamacite growth calculations show that Tucson cooled at about 1 C/1000 yr, a rate which corresponds to a depth of burial at the center of a 15-km-radius parent body or closer to the surface of parent bodies of larger sizes. The shapes of the Tucson irons, and the presence and distribution of silicate inclusions in the Fe-Ni matrix appear to be a result of a solidification process.

Miyake, G. T.↗
NASA NTRS1976

Shock-loading meteoritic b.c.c. metal above the pressure transition - Remanent-magnetization stability and microstructure

The paper describes the remanent-magnetization stability and microstructure associated with samples of b.c.c. Fe-Ni from the Odessa meteorite which were shock loaded at 200, 400, 600, 800, and 1000 kbar. The samples include those which were transformation hardened as well as those which were altered by varying thermal levels associated only with the shock levels themselves. Demagnetization curves for an unshocked Odessa sample and for samples shocked at each level are presented along with saturation isothermal remanence demagnetization curves for samples shocked at 600 and 1000 kbar. It is found that: (1) the 200-kbar sample was shock-hardened with no significant thermal effects; (2) stability to demagnetization decreased in the 400- and 600-kbar specimens, indicating that recovery took place; and (3) the specimens shocked at 800 and 100 kbar had the greatest demagnetization stability. These three levels of shock effects are shown to be delimited by discrete levels of microhardness, microstructure, and stability of remanence to demagnetization. It is concluded that the first level is simply a consequence of antiferromagnetic-ferromagnetic reversal and that the other two levels contain a thermal component.

Wasilewski, P.↗
NASA NTRS1976

Explanation for the very low Ga and Ge concentrations in some iron meteorite groups

Parallels between the abundance patterns of moderately volatile elements in iron meteorites and ordinary chondrites are pointed out and discussed in relation to condensation processes in the solar nebula. The discussion is centered around a graph in which As, Cu, Ga, Ge to Ni ratios, normalized to CI chondrites, are compared for IVB, IVA, IVB, and IIIAB irons and H-group ordinary chondrites. The patterns suggest that the same volatile loss mechanism was at work for both IVB irons and ordinary chondrites, but was more efficient in the IVB process. A picture for the process at the IVB location is proposed, according to which condensation occurred when temperature decreased rapidly and trace metals condensed as a fine aerosol that was later blown away by a T-Tauri solar storm. Condensation at the H-group location was more complete because of a less rapid temperature decrease, allowing trace metals to diffuse deeper into Fe-Ni grains. Possible ways in which IVA conditions may have differed from IIIAB or H conditions are also proposed and discussed.

Wasson, J. T.↗
NASA NTRS1976

An experimental study of phosphate reduction and phosphorus-bearing lunar metal particles

Results are reported for two sets of experiments conducted to investigate the distribution and origin of phosphorus in lunar metal particles. The first set measured the equilibrium oxygen fugacity as a function of temperature for synthesized Fe-Ni and Fe-Ni-P alloys; the second set imposed various oxygen pressures so that the P distribution among the coexisting phases could be observed. The conditions of temperature, oxygen fugacity, and time necessary to produce P contents similar to those found in lunar metal particles are determined. The results show that: (1) the P distribution in lunar-type metal is controlled by oxygen fugacity, temperature, and bulk composition; (2) the P distribution is limited by the reaction rate at the metal surface and by the amount of phosphate in contact with the metal; (3) the nucleation and growth rate of phosphate controls the rate of P loss during oxidation; and (4) an oxygen fugacity of 10 to the -20th power atm at 950 C is required to saturate iron with P. It is concluded that a reducing species such as carbon may establish a local equilibrium and prevent oxygen communication with the surrounding rock.

Friel, J. J.↗