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A microstructure-based FEM model that couples crystal plasticity, crystallographic descriptions of the B2-B19′ martensitic phase transformation, and anisotropic elasticity is used to simulate thermal cycling and isothermal deformation in polycrystalline NiTi (49.9at% Ni). The model inputs include anisotropic elastic properties, polycrystalline texture, DSC data, and a subset of isothermal deformation and load-biased thermal cycling data. A key experimental trend is captured—namely, the transformation strain during thermal cycling is predicted to reach a peak with increasing bias stress, due to the onset of plasticity at larger bias stress. Plasticity induces internal stress that affects both thermal cycling and isothermal deformation responses. Affected thermal cycling features include hysteretic width, two-way shape memory effect, and evolution of texture with increasing bias stress. Affected isothermal deformation features include increased hardening during loading and retained martensite after unloading. These trends are not captured by microstructural models that lack plasticity, nor are they all captured in a robust manner by phenomenological approaches. Despite this advance in microstructural modeling, quantitative differences exist, such as underprediction of open loop strain during thermal cycling.

The authors have reported dislocation densities of cast/extruded and as-annealed NiAl to be typically 10{sup 8} cm-{sup 2}; pressurization to 1,400MPa increased the dislocation density to 10{sup 9} cm-{sup 2} in isolated regions. The representative dislocation density of the material pressurized to 1,400 MPa and aged at 673K/2 h is also on the order of 10{sup 9} cm-{sup 2} in isolated regions, confirming again that pressurization increased the dislocation density and also establishing that the treatment at 673K/2 h/furnace cool does not return the dislocation density to the level present in the material annealed at 1,100K/2 h. However, the reestablishment of the yield point to virtually its as-annealed level in both tension and compression, indicate that these pressure-induced dislocations become pinned after aging at a suitably high temperature. The high interstitial content in the present material suggests that the mechanism responsible for the locking of the dislocations generated due to pressurization is related to interstitial locking, although other mechanisms involving either defect pinning, precipitation, or dislocation rearrangement may also play a role in such a phenomenon. The large body of work on yield point phenomena in b.c.c. metals indicate the need for carefully controlled experiments in order to separate themore » mechanism(s) contributing to the yield point behavior in general. Additional experiments are in progress on single crystal and polycrystalline NiAl containing different impurity levels to establish the mechanism(s) responsible for the present observations. Finally, the data clearly show that the mere generation of mobile dislocations of their subsequent relocking does not significantly affect the tensile fracture stress or the tensile ductility of the presently tested polycrystalline NiAl.« less

Three B2 structure aluminide sheet materials produced by hot-rolling of alloys from compacted powders were evaluated for crystallographic texture. Two essentially binary NiAl alloys showed strong components in the plane of the sheet. A NiFeAl alloy had dramatically different texture which consisted of a strong components in the plane of the sheet. In addition to microstructures, measured pole figures and the orientation distribution function are reported and compared with textures produced in similar materials via extrusion.

It is well known that the properties of shape memory alloys, such as binary Ni-Ti (nitinol), are very sensitive to composition.[1-3] Especially on the Ni-rich side of stoichiometry, the martensite/austenite phase transformation temperature decreases abruptly when Ni is increased only a few tenths of a weight percent.[4] In ternary high temperature shape memory alloys (HTSMAs) containing Pt, Pd, or Hf, this compositional sensitivity can cause even greater shifts in transformation temperature, potentially hundreds of degrees C.[2,3] Figure 1 shows the Austenite-start temperatures of several heats of Ni-Ti-Pt alloys, measured by differential scanning calorimetry (DSC), as a function of aim Pt concentration. Some samples exhibit comparatively low As temperatures. The target composition for all specimens was slightly Ti-rich (50.5 at. % Ti). However, slight changes in the melt composition due to Ti oxidation, inhomogeneity, or other effects can sometimes push the alloys to the (Ni,Pt)-rich side of stoichiometry. While DSC provides a good measure of phase transformation temperature, it is only indirect evidence of the compositional effect. In addition, the small discrepancies in matrix composition that lead to property changes are often masked within the experimental error of bulk chemical analysis methods. To definitively confirm the (Ni,Pt,Pd)-rich or (Ti,Hf)rich character of a specific lot of material, microstructural characterization is necessary.

The 1200°C and 1300°C isothermal and cyclic oxidation behavior of Al2O3 continuous fiber (Saphikon™)-reinforced/ NiAl composites were studied. Oxidation resulted in formation of Al2O3 external scales in a similar manner as scales formed on monolithic NiAl. The isothermal oxidation of an Al2O3/NiAl composite resulted in oxidation of the matrix along the fiber/matrix interface near the fiber ends. This oxide acted as a wedge between the fiber and matrix, and, under cyclic oxidation conditions, led to further oxidation along the fiber lengths and eventual cracking of the composite. The oxidation behavior of composites in which the Al2O3 fibers were sputter coated with nickel prior to processing was much more severe. This was attributed to open channels around the fibers which formed during processing most likely as a result of the diffusion of the nickel coating into the matrix.

To identify the mechanisms controlling strength and ductility in powder-extruded NiAl and NiAl + 0.05 at. pct Zr, tensile and compressive testing was performed from 300 to 1300 K for several grain sizes. Grain size refinement significantly increased yield stress in both alloys and, in some cases, slightly lowered the ductile-to-brittle transition temperature (DBTT), although no room-temperature tensile ductility was observed even in the finest grain size specimens. The small Zr addition increased the DBTT and changed the low-temperature fracture mode from intergranular in NiAl to a combination of intergranular and transgranular in the Zr-doped alloy. Scanning electron microscopy (SEM) of compression specimens deformed at room temperature revealed the presence of grain-boundary cracks in both alloys. These cracks were due to the incompatibility of strain in the poly crystalline material, owing to the lack of five independent slip systems. The tendency to form grain-boundary cracks, in addition to the low fracture stress of these alloys, contributed to the lack of tensile ductility at low temperatures. The operative slip system, both below and above the DBTT, was {110} 〈001〉 for both alloys. The change from brittle to ductile behavior with increasing temperatures was associated with the onset of diffusional processes.

Several Nb-Al alloys, including single-phase NbAl3 and the eutectic of Nb2Al and NbAl3, were prepared either by nonconsumable arc melting in Ar or by zone processing in He following initial induction melting and rod casting, and the effect of the solidification route on the microstructure and room-temperature mechanical properties of these alloys was investigated. Automated control procedures and melt conditions for directional solidification of NbAl3 and the Nb2Al/Nb3Al eutectic were developed; high purity and stoichiometry were obtained. The effects of ternary additions of Ti and Ni are described.

A novel method for determining the number of independent slip systems for any family or a combination of families of slip systems is proposed, which is more direct than previous approaches. This technique makes it possible to easily determine, from the known operative slip systems, if the material is slip-system-deficient. The method also makes it possible to determine if twinning may contribute additional deformation modes.

In the work to be presented, vacuum plasma spray forming has been used as a process to deposit and consolidate prealloyed NiTi and NiTiPd powders into near net shape actuators. Testing showed that excellent shape memory behavior could be developed in the deposited materials and the investigation proved that VPS forming could be a means to directly form a wide range of shape memory alloy components. The results of DSC characterization and actual actuation test results will be presented demonstrating the behavior of a Nitinol 55 alloy and a higher transition temperature NiTiPd alloy in the form of torque tube actuators that could be used in aircraft and aerospace controls.

Shape memory alloys (SMAs) have been used as actuators in many different industries since the discovery of the shape memory effect, but the use of SMAs as actuation devices in aeronautics has been limited due to the temperature constraints of commercially available materials. Consequently, work is being done at NASA's Glenn Research Center to develop new SMAs capable of being used in high temperature environments. One of the more promising high-temperature shape memory alloys (HTSMAs) is Ni19.5Ti50.5Pd25Pt5. Recent work has shown that this material is capable of being used in operating environments of up to 250 C. This material has been shown to have very useful actuation capabilities, demonstrating repeatable strain recoveries up to 2.5% in the presence of an externally applied load. Based on these findings, further work has been initiated to explore potential applications and alternative forms of this alloy, such as springs. Thus, characterization of Ni19.5Ti50.5Pd25Pt5 springs, including their mechanical response and how variations in this response correlate to changes in geometric parameters, are discussed. The effects of loading history, or training, on spring behavior were also investigated. A comparison of the springs with wire actuators is made and the benefits of using one actuator form as opposed to the other discussed. These findings are used to discuss design considerations for a surge-control mechanism that could be used in the centrifugal compressor of a T-700 helicopter engine.

The effects of a 2.0 at.% addition of Ta to a model Ni-Al-Cr superalloy aged at 1073 K are assessed using scanning electron microscopy and atom-probe tomography. The addition of Ta results in appreciable strengthening, and the morphology is found to evolve from a bimodal distribution of spheroidal precipitates, to cuboidal precipitates aligned along the elastically soft -type directions. Tantalum is observed to partition preferentially to the γ’-precipitate phase and decreases the mobility of Ni in the γmatrix sufficiently to cause an accumulation of Ni on the γ-matrix side of the γ’-precipitate/γ-matrix heterophase interface.

This chapter describes the role of quantum approximate methods in the understanding of complex multicomponent alloys at the atomic level. The need to accelerate materials design programs based on economical and efficient modeling techniques provides the framework for the introduction of approximations and simplifications in otherwise rigorous theoretical schemes. As a promising example of the role that such approximate methods might have in the development of complex systems, the BFS method for alloys is presented and applied to Ru-rich Ni-base superalloys and also to the NiAl(Ti, Cu) system, highlighting the benefits that can be obtained from introducing simple modeling techniques to the investigation of such complex systems.

In recent years, a demand for compact, lightweight, solid-state actuation systems has emerged, driven in part by the needs of the aeronautics industry. However, most actuation systems used in turbomachinery require not only elevated temperature but high-force capability. As a result, shape memory alloy (SMA) based systems have worked their way to the forefront of a short list of viable options to meet such a technological challenge. Most of the effort centered on shape memory systems to date has involved binary NiTi alloys but the working temperatures required in many aeronautics applications dictate significantly higher transformation temperatures than the binary systems can provide. Hence, a high temperature shape memory alloy (HTSMA) based on NiTiPdPt, having a transformation temperature near 300 C, was developed. Various thermo-mechanical processing schemes were utilized to further improve the dimensional stability of the alloy and it was later extruded/drawn into wire form to be more compatible with envisioned applications. Mechanical testing on the finished wire form showed reasonable work output capability with excellent dimensional stability. Subsequently, the wire form of the alloy was incorporated into a benchtop system, which was shown to provide the necessary stroke requirements of approx.0.125 inches for the targeted surge-control application. Cycle times for the actuator were limited to ~4 seconds due to control and cooling constraints but this cycle time was determined to be adequate for the surge control application targeted as the primary requirement was initial actuation of a surge control rod, which could be completed in approximately one second.

High-temperature shape memory alloys in the NiTiPd system are being investigated as lower cost alternatives to NiTiPt alloys for use in compact solid-state actuators for the aerospace, automotive, and power generation industries. A range of ternary NiTiPd alloys containing 15 to 46 at.% Pd has been processed and actuator mimicking tests (thermal cycling under load) were used to measure transformation temperatures, work behavior, and dimensional stability. With increasing Pd content, the work output of the material decreased, while the amount of permanent strain resulting from each load-biased thermal cycle increased. Monotonic isothermal tension testing of the high-temperature austenite and low temperature martensite phases was used to partially explain these behaviors, where a mismatch in yield strength between the austenite and martensite phases was observed at high Pd levels. Moreover, to further understand the source of the permanent strain at lower Pd levels, strain recovery tests were conducted to determine the onset of plastic deformation in the martensite phase. Consequently, the work behavior and dimensional stability during thermal cycling under load of the various NiTiPd alloys is discussed in relation to the deformation behavior of the materials as revealed by the strain recovery and monotonic tension tests.

Potential applications involving high-temperature shape memory alloys have been growing in recent years. Even in those cases where promising new alloys have been identified, the knowledge base for such materials contains gaps crucial to their maturation and implementation in actuator and other applications. We begin to address this issue by characterizing the mechanical behavior of a Ni 19.5 Pd 30 Ti 50.5 high-temperature shape memory alloy in both uniaxial tension and compression at various temperatures. Differences in the isothermal uniaxial deformation behavior were most notable at test temperatures below the martensite finish temperature. The elastic modulus of the material was very dependent on strain level; therefore, dynamic Young's Modulus was determined as a function of temperature by an impulse excitation technique. More importantly, the performance of a thermally activated actuator material is dependent on the work output of the alloy. Consequently, the strain-temperature response of the Ni 19.5 Pd 30 Ti 50.5 alloy under various loads was determined in both tension and compression and the specific work output calculated and compared in both loading conditions. It was found that the transformation strain and thus, the specific work output were similar regardless of the loading condition. Also, in both tension and compression, the strain-temperature loops determined under constant load conditions did not close due to the fact that the transformation strain during cooling was always larger than the transformation strain during heating. This was apparently the result of permanent plastic deformation of the martensite phase with each cycle. Consequently, before this alloy can be used under cyclic actuation conditions, modification of the microstructure or composition would be required to increase the resistance of the alloy to plastic deformation by slip.

Pt additions substituted for Ni in NiTi alloys are known to increase the transformation temperature of the alloy but only at fairly high Pt levels. However, until now only ternary compositions with a very specific stoichiometry, Ni50-xPtxTi50, have been investigated and then only to very limited extent. In order to learn about this potential high-temperature shape memory alloy system, a series of over twenty alloys along and on either side of a line of constant stoichiometry between NiTi and TiPt were arc melted, homogenized, and characterized in terms of their microstructure, transformation temperatures, and hardness. The resulting microstructures were examined by scanning electron microscopy and the phase compositions quantified by energy dispersive spectroscopy."Stoichiometric" compositions along a line of constant stoichiometry between NiTi to TiPt were essentially single phase but by any deviations from a stoichiometry of (Ni,Pt)50Ti50 resulted in the presence of at least two different intermetallic phases, depending on the overall composition of the alloy. Essentially all alloys, whether single or two-phase, still under went a martensitic transformation. It was found that the transformation temperatures were depressed with initial Pt additions but at levels greater than 10 at.% the transformation temperature increased linearly with Pt content. Also, the transformation temperatures were relatively insensitive to alloy stoichiometry within the range of alloys examined. Finally, the dependence of hardness on Pt content for a series of Ni50-xPtxTi50 alloys showed solution softening at low Pt levels, while hardening was observed in ternary alloys containing more than about 10 at.% Pt. On either side of these "stoichiometric" compositions, hardness was also found to increase significantly.

The microstructure, transformation temperatures, basic tensile properties, shape memory behavior, and work output for two (Ni,Ti)Pt high-temperature shape memory alloys have been characterized. One was a Ni30Pt20Ti50 alloy (referred to as 20Pt) with transformation temperatures above 230 C and the other was a Ni20Pt30Ti50 alloy (30Pt) with transformation temperatures about 530 C. Both materials displayed shape memory behavior and were capable of 100% (no-load) strain recovery for strain levels up to their fracture limit (3-4%) when deformed at room temperature. For the 20Pt alloy, the tensile strength, modulus, and ductility dramatically increased when the material was tested just about the austenite finish (A(sub f)) temperature. For the 30Pt alloy, a similar change in yield behavior at temperatures above the A(sub f) was not observed. In this case the strength of the austentite phase was at best comparable and generally much weaker than the martensite phase. A ductility minimum was also observed just below the A(sub s) temperature in this alloy. As a result of these differences in tensile behavior, the two alloys performed completely different when thermally cycled under constant load. The 20Pt alloy behaved similar to conventional binary NiTi alloys with work output due to the martensite-to-austenite transformation initially increasing with applied stress. The maximum work output measured in the 20Pt alloy was nearly 9 J/cu cm and was limited by the tensile ductility of the material. In contrast, the martensite-to-austenite transformation in the 30Pt alloy was not capable of performing work against any bias load. The reason for this behavior was traced back to its basic mechanical properties, where the yield strength of the austenite phase was similar to or lower than that of the martensite phase, depending on temperature. Hence, the recovery or transformation strain for the 30Pt alloy under load was essentially zero, resulting in zero work output.

The chemical pathways leading to gamma-prime(L1_2)-nucleation from nondilute Ni-5.2 Al-14.2 Cr at.%, gamma(f.c.c.), at 873 K are followed with radial distribution functions and isoconcentration surface analyses of direct-space atom-probe tomographic images. Although Cr atoms initially are randomly distributed, a distribution of congruent Ni3Al short-range order domains (SRO), =0.6 nm, results from Al diffusion during quenching. Domain site occupancy develops as their number density increases leading to Al-rich phase separation by gamma-prime-nucleation, =0.75 nm, after SRO occurs., Comment: 5 pages, 4 figures

Transformation strains in high temperature shape memory alloys (HTSMAs) are generally smaller than for conventional NiTi alloys and can be purposefully limited in cases where stability and repeatability at elevated temperatures are desired. Yet such alloys can still be used in actuator applications that require large strokes when used in the form of springs. Thus there is a need to understand the thermomechanical behavior of shape memory alloy spring actuators, particularly those consisting of alternative alloys. In this work, a modular test setup was assembled with the objective of acquiring stroke, stress, temperature, and moment data in real time during joule heating and forced convective cooling of Ni19.5Ti50.5Pd25Pt5 HTSMA springs. The spring actuators were subjected to both monotonic axial loading and thermomechanical cycling. The role of rotational constraints (i.e., by restricting rotation or allowing for free rotation at the ends of the springs) on stroke performance was also assessed. Finally, recognizing that evolution in the material microstructure can result in changes in HTSMA spring geometry, the effect of material microstructural evolution on spring performance was examined. This was done by taking into consideration the changes in geometry that occurred during thermomechanical cycling. This work thus provides insight into designing with HTSMA springs and predicting their thermomechanical performance.

The structure of ternary and quaternary NiAl-based ordered intermetallic alloys is studied using the BFS method for alloys. A simple calculational procedure, based on the determination of the energetics of local environments surrounding defect atoms is introduced and applied to the study of the defect structure and phase formation in NiAl-based systems. The procedure is illustrated with two different examples: 1) the phase structure of Ni-Al-Fe alloys, focusing on the concentration dependence of the site preference behavior of Fe in NiAl, and 2) the precipitation of a β′ phase in NiAl(Ti,Hf) alloys, focusing on the role of Hf in lowering the solubility limit of Ti in NiAl, thus enhancing the precipitation of a Heusler Ni2Al(Ti,Hf) phase.

As the performance demands on metal alloys of interest to the aerospace community continue to increase, the complexity of these alloys has tended to grow as well, with corresponding increases in the cost and time needed to develop future generations of materials. While the traditional empirical approach to designing these materials has proven effective, as the complexity of the materials grows, such methods will become less efficient, limiting prospects for further improvement. The incorporation of theoretically- and computationally-based input into the design process has the potential to both improve the quality of, and reduce the time to design, new materials.Among the most fundamental issues in new materials design, the prediction of the crystallographic structure of solids has long been a goal of researchers in the field of computer simulation. To become an effective tool for assisting in the process of alloy design, a computational scheme must make use of an energy method fast enough to allow consideration of a large number of candidate structures, and an efficient energy minimization scheme.In this work, we discuss our application of Monte Carlo methods, using the BFS semi-empirical energy method developed in our laboratory, to the problem of prediction of the crystallographic structure of multi-component metal alloys. Using a simple Metropolis Monte Carlo method in conjunction with an accurate and transferable method for computing energetics, we have investigated the crystallographic structure of a variety of fcc- and bcc-based intermetallic compounds, and have considered the influence of alloying additions in compounds having up to five constituents. We discuss the successes and limitations of the methodology, and the prospects for obtaining accurate prediction of physical properties from our results. We also emphasize the role of this type of methodology as part of a synergistic experimental-theoretical effort for alloy design.

A detailed understanding of the structure of ordered intermetallic systems is difficult at best, causing a serious disconnect in the typical process-structure-properties approach to alloy development. Basic information, like the site substitution schemes of various alloying elements, partitioning behavior in multiphase alloys, and the dependence of these phenomena with concentration and higher order alloying additions is necessary to predict and understand the effect of various alloying schemes on the physical and mechanical properties of a material. It is only recently that theoretical methods can begin to provide useful insight in these areas, as most current techniques suffer from strong limitations including the type and number of elements that can be considered and the crystallographic structure of the resulting phases. The Bozzolo-Ferrante-Smith (BFS) method for alloys was designed to overcome these limitations, with the intent of providing a useful tool for the theoretical prediction of fundamental properties and the structure of multi-component systems. The role or potential contributions of theoretical procedures like the BFS method to the alloy design process are discussed with a specific emphasis on work that has been conducted on NiAl-based alloys. After a brief description of the method and its range of applications, we will concentrate on the usefulness of BFS as an alloy design tool. The theoretical determination of site substitution schemes for individual as well as collective alloying additions to NiAl, the resulting behavior with respect to solubility limits and second phase formation, and the concentration dependence of the lattice parameter will be demonstrated.

Considerable research has been performed on NiAl over the last decade, with an exponential increase in effort occurring over the last few years. This is due to interest in this material for electronic, catalytic, coating and especially high-temperature structural applications. This report uses this wealth of new information to develop a complete description of the properties and processing of NiAl and NiAl-based materials. Emphasis is placed on the controlling fracture and deformation mechanisms of single and polycrystalline NiAl and its alloys over the entire range of temperatures for which data are available. Creep, fatigue, and environmental resistance of this material are discussed. In addition, issues surrounding alloy design, development of NiAl-based composites, and materials processing are addressed.

The development of more efficient engines and power plants for future supersonic transports depend on the advancement of new high-temperature materials with temperature capabilities exceeding those of Ni-based superalloys. Having theoretical modelling techniques to aid in the design of these alloys would greatly facilitate this development. The present paper discusses a successful attempt to correlate theoretical predictions of alloy properties with experimental confirmation for ternary NiAl-Ti alloys. The B.F.S. (Bozzolo- Ferrante-Smith) method for alloys is used to predict the solubility limit and site preference energies for Ti additions of 1 to 25 at. % to NiAl. The results show the solubility limit to be around 5 % Ti, above which the formation of Heusler precipitates is favored. These results were confirmed by transmission electron microscopy performed on a series of NiAl-Ti alloys.

The effect of aging on the microstructure and transformation temperatures of Ni 50.3 Ti 34.7 Hf 15 was studied. Small interparticle spacing induced by the precipitation of very fine particles, 4–5 nm in size, decreases Ms after short term aging at 450°C and 500°C. The precipitate size and volume fraction increase with aging at longer times and higher temperatures, and as a consequence, Ms increases due to Ni -depletion of the matrix. In general, thermal stability is improved due to precipitation hardening.

Binary NiAl suffers from a lack of strength and poor creep properties at and above 1000 K. Poor creep resistance in turn affects low cycle fatigue (LCF) lives at low strain ranges due to the additional interactions of creep damage. One approach for improving these properties involves microalloying with either Zr or N. As an integral part of a much larger alloying program the low cycle fatigue behavior of Zr and N doped nickel aluminides produced by extrusion of prealloyed powders has been investigated. Strain controlled LCF tests were performed in air at 1000 K. The influence of these microalloying additions on the fatigue life and cyclic stress response of polycrystalline NiAl are discussed.

Low cycle fatigue (LCF) behavior of polycrystalline NiAl was investigated near the monotonic brittle-to-ductile transition temperature (BDTT) at plastic strain ranges of 0.5 and 1.0%. Between 600 and 700 K, NiAl exhibited rapid hardening for the first few cycles followed by a stress plateau and a subsequent return to hardening. Slip traces were observed on the gage surfaces of most LCF specimens using scanning electron microscopy (SEM). The fatigue properties in this intermediate temperature range (600 to 700 K) were found to be a logical transition between previously reported ambient and elevated temperature properties. Transmission electron microscopy (TEM) confirmed that the dislocations had typical Burgers vectors. A cellular dislocation structure began developing before saturation was achieved. This structure transformed at longer lives to elongated cells and eventually to veins of dislocation tangles. The resulting dislocation morphology did not change from 600 to 700 K, but the dislocation density decreased noticeably.

The site substitution behavior of Cr and Ta in the Ni3Al(L12)-type γ′-precipitates of a Ni–Al–Cr–Ta alloy is investigated by atom-probe tomography (APT) and first-principles calculations. Measurements of the γ′-phase composition by APT suggest that Al, Cr, and Ta share the Al sublattice sites of the γ′-precipitates. The calculated substitutional energies of the solute atoms at the Ni and Al sublattice sites indicate that Ta has a strong preference for the Al sites, while Cr has a weak Al site preference. Furthermore, Ta is shown to replace Cr at the Al sublattice sites of the γ′-precipitates, altering the elemental phase partitioning behavior of the Ni–Al–Cr–Ta alloy.

The effect of a zirconium addition (0.05 at. pct) to a stoichiometric NiAl alloy on the brittle-to-ductile transition temperature (BDTT) of this alloy was investigated. Constant velocity tensile tests were conducted to fracture between 300 and 1100 K under initial strain rate 0.00014/sec, and the true stress and true strain values were determined from plots of load vs time after subtracting the elastic strain. The inelastic strain was measured under a traveling microscope. Microstructural characterization of as-extruded and fractured specimens was carried out by SEM and TEM. It was found that, while the addition of 0.05 at. pct Zr strengthened the NiAl alloy, it increased its BDTT; this shift in the BDTT could not be attributed either to variations in grain size or to impurity contents. Little or no room-temperature ductility was observed for either alloy.

The semiempirical BFS method for alloys is generalized by replacing experimental input with firstprinciples results thus allowing for the study of complex systems. In order to examine trends and behavior of a system in the vicinity of a given point of the phase diagram a search procedure based on a sampling of selected configurations is employed. This new approach is applied to the study of the/3 phase of the Ni-Al system, which exists over a range of composition from 45–60 at. % Ni. This methodology results in a straightforward and economical way of reproducing and understanding the basic features of this system. At the stoichiometric composition, NiAl should exist in a perfectly ordered B2 structure. Ni-rich alloys are characterized by antisite point defects (with Ni atoms in the Al sites) with a decrease in lattice parameters. On the Al-rich side of stoichiometry there is a steep decrease in lattice parameter and density with increasing Al content. The presence of vacancies in Ni sites would explain such behavior. Recent X-ray diffraction experiments suggest a richer structure: the evidence, while strongly favoring the presence of vacancies in Ni sites, also suggests the possibility of some vacancies in Al sites in a 3:1 ratio. Moreover, local ordering of vacant sites may be preferred over a random distribution of individual point defects.