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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↗
NASA NTRS1975

Future utilization of space: Silverton Conference on material science and phase transformations in zero-gravity, summary of proceeding

The importance of zero gravity environment in the development and production of new and improved materials is considered along with the gravitational effects on phase changes or critical behavior in a variety of materials. Specific experiments discussed include: fine scale phase separation in zero gravity; glass formation in zero gravity; effects of gravitational perturbations on determination of critical exponents; and light scattering from long wave fluctuations in liquids in zero gravity. It is concluded that the space shuttle/spacelab system is applicable to various fields of interest.

Eisner, M.↗
NASA NTRS1992

An analytical approach for the prediction of gamma-to-alpha phase transformation of aluminum oxide (Al2O3) particles in the Space Shuttle ASRM and RSRM exhausts

The analytical approach developed here utilizes the flow-field output from industry standard nozzle and plume codes as input into a particle phase conversion code which predicts the amount of gamma-to-alpha conversion in SRM exhausts. Sixty different cases were considered which varied such parameters as particle size, degree of undercooling, motor type, and altitude. On-centerline calculations were made for both the ASRM and RSRM at an altitude of 100,000 feet with particle sizes varying from 3.5 to 9.1 micron radius and undercooling varying from 0 to 20 percent. Additional calculations were made for the ASRM at 100,000 feet off centerline and at an altitude of 60,000 feet on centerline. The results indicate that significant amounts of metastable alumina will be present in ASRM and RSRM exhausts. Though not significant to motor performance, this may be important in such issues as environmental effects of rocket exhausts, plume radiative heating predictions, and particle size determination by laser scattering.

Oliver, S. M.↗
NASA NTRS2012

Deformation and Phase Transformation Processes in Polycrystalline NiTi and NiTiHf High Temperature Shape Memory Alloys

The deformation and transformation mechanisms of polycrystalline Ni49.9Ti50.1 and Ni50.3Ti29.7Hf20 (in at.%) shape memory alloys were investigated by combined experimental and modeling efforts aided by an in situ neutron diffraction technique at stress and temperature. The thermomechanical response of the low temperature martensite, the high temperature austenite phases, and changes between these two states during thermomechanical cycling were probed and reported. In the cubic austenite phase, stress-induced martensite, deformation twinning and slip processes were observed which helped in constructing a deformation map that contained the limits over which each of the identified mechanisms was dominant. Deformation of the monoclinic martensitic phase was also investigated where the microstructural changes (texture, lattice strains, and phase fractions) during room-temperature deformation and subsequent thermal cycling were compared to the bulk macroscopic response. When cycling between these two phases, the evolution of inelastic strains, along with the shape setting procedures were examined and used for the optimization of the transformation properties as a function of deformation levels and temperatures. Finally, this work was extended to the development of multiaxial capabilities at elevated temperatures for the in situ neutron diffraction measurements of shape memory alloys on the VULCAN Diffractometer at Oak Ridge National Laboratory.

Benafan, Othmane↗
NASA NTRS1989

Shock temperatures in silica glass - Implications for modes of shock-induced deformation, phase transformation, and melting with pressure

Observations of shock-induced radiative thermal emissions are used to determine the gray body temperatures and emittances of silica glass under shock compression between 10 and 30 GPa. The results suggest that fused quartz deforms heterogeneously in this shock pressure range. It is shown that the 10-16 GPa range coincides with the permanent densification region, while the 16-30 GPa range coincides with the inferred mixed phase region along the silica glass Hugoniot. Low emittances in the mixed phase region are thought to represent the melting temperature of the high-pressure phase, stishovite. Also, consideration is given to the effects of pressure on melting relations for the system SiO2-Mg2SiO4.

Schmitt, Douglas R.↗
NASA NTRS1971

Earth physics and phase transformations program: A concept and proposal

A program to study the geophysical characteristics of the earth is presented as an integration of the different disciplines that constitute the earth sciences, through the foundation of a generalized geodynamic theory of earth physics. A program is considered for defining the physical constants of the earth's material which parametrize the hydrodynamic equation in the microscopic solid state behavior of the crystals of the lithosphere. In addition, in order to lay the foundation for a generalized theory in earth physics, specific research areas are considered, such as the nature of the kinetics of the phase transitions in mineral assemblages, the equilibrium thermodynamic properties of crystals which are major constituents of mineral assemblages, and the transport properties of pure crystals which are major constituents of mineral assemblages.

Bonavito, N. L.↗
NASA NTRS1972

Phase transformations and exsolution in lunar and terrestrial calcic plagioclases.

A coarse domain structure had been discovered in plagioclase in an electron microscopic study of lunar rocks reported by Christie et al. (1971). The domain structures are described in more detail, and their significance in the light of current knowledge concerning the crystal structures of the plagioclases is discussed. An exsolution texture is also described. On the basis of the scale of exsolution it appears that the Apollo 11 and 12 basalts examined cooled more rapidly than the Apollo 14 basalt, which in turn cooled more rapidly than the Stillwater rock.

Heuer, A. H.↗
NASA NTRS1992

Mechanisms of isothermal phase transformations in rapidly solidified Ti-24Al-11Nb

A dynamic simulation for the motion of an isolated superdislocation (SD) under an applied stress is presented. The simulation incorporates the concept that cross slip from (111) planes to (010) planes can locally pin the SD. It is determined that the principal effect of cross-slip-pinning is not the reduction in the SD velocity, but rather the exhaustion of the density of mobile SDs.

Hsiung, L. M.↗
NASA NTRS1993

Kinetics of phase transformations in glass forming systems

In crystallization measurements of nonisothermal nucleation for Li2O.2SiO2 (LS2) glass, using DTA, the glass sample is scanned at different constant heating rates until it is crystallized. This means that the temperature range where nucleation can occur for the glass is scanned also at different rates which allows the glass to be nucleated for different time prior to crystallization. Consequently, the concentration of nuclei developed in the glass may be different for different heating rates and the DTA peak height which has shown to be sensitive to the number of nuclei present in the sample, is expected to change with heating rate. DTA peak height depends strongly on the overlap between the nucleation rate and growth rate curves, assuming the peak height is directly proportional to the total number of nuclei present in the glass sample under investigation, which, in turn, should be proportional to the volume or weight of the sample. To verify this assumption, DTA measurements were made using a LS2 glass to determine the peak height as a function of the sample weight. Using the DTA peak height technique, a nucleation rate like curve was determined for the BaO.2SiO2 (BS2) glass which showed that the temperature for nucleation ranged from 650 to 750 C for this glass and the temperature for maximum nucleation was approximately 705 C. These values are in excellent agreement with those determined by the conventional technique. There was international collaboration with Japan and Germany on this project.

Ray, Chandra S.↗
NASA NTRS1994

Kinetics of phase transformations in glass forming systems

A nucleation rate like curve for a glass can be determined from the functional dependence of the maximum height of its DTA crystallization peak, (delta T)(sub p), on the nucleation temperature, T(sub n). This nucleation rate curve provides information for the temperature range where nucleation for the glass can occur and the temperature where the nucleation rate is a maximum. However, this curve does not provide information for the nucleation rate, I, for the glass at different temperatures. A method for estimating I at different temperatures from (delta T)(sub p) was developed using a Li2O.2SiO2 (LS2) glass. Also, the dielectric constant (epsilon) and the loss factor (tan delta) of a glass-ceramic depend, in part, upon the amount of crystallinity which, in turn, depends upon the nucleation density in the starting glass. It is therefore expected that epsilon and tan delta should have a relationship with nucleation density and hence on the nucleation rate.

Ray, Chandra S.↗