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At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Pressure and temperature induced elastic properties of rare earth chalcogenides

The pressure and temperature dependent mechanical properties as Young modulus, Thermal expansion coefficient of rare earth REX (RE = La, Pr, Eu; X = O, S, Se, and Te) chalcogenides are studied. The rare earth chalcogenides showed a structural phase transition (B1–B2). Pressure dependence of Young modulus discerns an increase in pressure inferring the hardening or stiffening of the lattice as a consequence of bond compression and bond strengthening. Suppressed Young modulus as functions of temperature infers the weakening of the lattice results in bond weakening in REX. Thermal expansion coefficient demonstrates that REX (RE = La, Pr, Eu; X = O, S, Se, and Te) chalcogenides is mechanically stiffened, and thermally softened on applied pressure and temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Structural properties of rare earth chalcogenides

The pressure induced NaCl (B1) to CsCl (B2) structural phase transition of rare earth mono-chalcogenide (PuTe) has been investigated in this paper. A modified interaction potential model (MIPM) (including the covalency effect) has been developed. Phase transition pressures are associated with a sudden collapse in volume. The phase transition pressures and associated volume collapses obtained from present potential model show a generally good agreement with available experimental data than others.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

High pressure stability analysis and chemical bonding of Ti{sub 1-x}Zr{sub x}N alloy: A first principle study

First-principles pseudo-potential calculations have been performed to analyze the stability of Ti{sub 1-x}Zr{sub x}N alloy under high pressures. The first order phase transition from B1 to B2 phase has been observed in this alloy at high pressure. The variation of lattice parameter with the change in concentration of Zr atom in Ti{sub 1-x}Zr{sub x}N is also reported in both the phases. The calculations for density of states have been performed to understand the alloying effects on chemical bonding of Ti-Zr-N alloy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Pressure and temperature induced elastic properties of Am and Cf monobismuthides

The pressure and temperature dependent mechanical properties as melting temperature, hardness and brittle nature of XBi (X = Am and Cf) are studied. The rare earth actinides pnictides showed a structural phase transition (B1–B2) at a transition pressure (P{sub T}) of 14.3 GPa (AmBi) and 10.8 GPa (CfBi). Pressure dependence of melting temperature (T{sub m}) discerns an increase inferring the hardening or stiffening of the lattice as a consequence of bond compression and bond strengthening. Suppressed T{sub M} as functions of temperature infers the weakening of the lattice results in bond weakening in XBi (X = Am, Cf). Vickers Hardness (H{sub V}), Poisson’s and Pugh ratio of XBi (X = Am and Cf) demonstrates that XBi (X = Am and Cf) is mechanically stiffened, thermally softened and brittle on applied pressure and temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Effect of boron on the structural and magnetic properties of Co{sub 2}FeSi{sub 1-x}B{sub x} Heusler alloys

The partial substitution of Si with B on the structural and magnetic properties of Co{sub 2}FeSi{sub 1-x}Bx (x = 0-0.5) alloys was systematically investigated. X-ray and microstructural investigations show the presence of second phase at the grain boundaries which increases with increasing boron content. From thermal analysis studies, it was observed that L2{sub 1}-B2 ordering temperature remain constant whereas the melting point decreases with increase in boron addition and merges with ordering temperature at x = 0.5. The increase in T{sub C} for the alloys x ≥ 0.25 was attributed to the increase in second phase due to boron.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

The role of chemical structure on the magnetic and electronic properties of Co{sub 2}FeAl{sub 0.5}Si{sub 0.5}/Si(111) interface

We show that Co{sub 2}FeAl{sub 0.5}Si{sub 0.5} film deposited on Si(111) has a single crystal structure and twin related epitaxial relationship with the substrate. Sub-nanometer electron energy loss spectroscopy shows that in a narrow interface region there is a mutual inter-diffusion dominated by Si and Co. Atomic resolution aberration-corrected scanning transmission electron microscopy reveals that the film has B2 ordering. The film lattice structure is unaltered even at the interface due to the substitutional nature of the intermixing. First-principles calculations performed using structural models based on the aberration corrected electron microscopy show that the increased Si incorporation in the film leads to a gradual decrease of the magnetic moment as well as significant spin-polarization reduction. These effects can have significant detrimental role on the spin injection from the Co{sub 2}FeAl{sub 0.5}Si{sub 0.5} film into the Si substrate, besides the structural integrity of this junction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Transmission of spin waves in ordered FeRh epitaxial thin films

We report on B2-ordering dependence of magnetostatic surface spin waves in ferromagnetic FeRh at room temperature. Spin waves transmit over a distance longer than 21 μm in highly ordered FeRh alloys even with relatively large spin-orbit interaction. The long-range transmission likely arises from the induced Rh moments of the ordered FeRh due to ferromagnetic exchange interaction between Fe and Rh. The results indicate a potential of using FeRh in spintronic and magnonic applications by integrating with other fascinating magnetic characteristics of FeRh such as electric field induced magnetic phase transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Effect of wheel speed on magnetic and mechanical properties of melt spun Fe-6.5 wt.% Si high silicon steel

Here, Fe-Si electric steel is the most widely used soft magnetic material in electric machines and transformers. Increasing the silicon content from 3.2 wt.% to 6.5 wt.% brings about large improvement in the magnetic and electrical properties. However, 6.5 wt.% silicon steel is inherited with brittleness owing to the formation of B2 and D0 3 ordered phase. To obtain ductility in Fe-6.5wt.% silicon steel, the ordered phase has to be bypassed with methods like rapid cooling. In present paper, the effect of cooling rate on magnetic and mechanical properties of Fe-6.5wt.% silicon steel is studied by tuning the wheel speed during melt spinning process. The cooling rate significantly alters the ordering and microstructure, and thus the mechanical and magnetic properties. X-ray diffraction data shows that D0 3 ordering was fully suppressed at high wheel speeds but starts to nucleate at 10m/s and below, which correlates with the increase of Young’s modulus towards low wheel speeds as tested by nanoindentation. The grain sizes of the ribbons on the wheel side decrease with increasing wheel speeds, ranging from ~100 μm at 1m/s to ~8 μm at 30m/s, which lead to changes in coercivity.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Theory and application of the vector pair correlation function for real-space crystallographic analysis of order/disorder correlations from STEM images

Deviations of local structure and chemistry from the average crystalline unit cell are increasingly recognized to have a significant influence on the properties of many technologically important materials. Here, we present the vector pair correlation function (vPCF) as a new real-space crystallographic analysis method, which can be applied to atomic-resolution scanning transmission electron microscopy (STEM) images to quantify and analyze structural order/disorder correlations. Our STEM-based vPCFs have several advantages over radial PCFs and/or 3D pair distribution functions from x-ray total scattering: vPCFs explicitly retain crystallographic orientation information, are spatially resolved, can be applied directly on a sublattice basis, and are suitable for any material that can be imaged with STEM. To show the utility of our approach, we measure partial vPCFs in Ba 5 SmSn 3 Nb 7 O 30 (BSSN), a tetragonal tungsten bronze (TTB) structured complex oxide. Many TTBs are known to be classical or relaxor ferroelectrics, and these properties have been correlated with the presence of superlattice ordering. BSSN, specifically, exhibits relaxor behavior and an incommensurate structural modulation. From the vPCF data, we observe that, of the cation sites, only the Ba (A2) sublattice is structurally modulated. We then infer the local modulation vector and reveal a marked anisotropy in its correlation length. Finally, short-range correlated polar displacements on the B2 cation sites are observed. This work introduces the vPCF as a powerful real-space crystallography technique, which enables direct, robust quantification of short-to-long range order on a sublattice-specific basis and is applicable to a wide range of complex material types.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Chemical order transitions within extended interfacial segregation zones in NbMoTaW

Interfacial segregation and chemical short-range ordering influence the behavior of grain boundaries in complex concentrated alloys. In this study, we use atomistic modeling of a NbMoTaW refractory complex concentrated alloy to provide insight into the interplay between these two phenomena. Hybrid Monte Carlo and molecular dynamics simulations are performed on columnar grain models to identify equilibrium grain boundary structures. Here our results reveal extended near-boundary segregation zones that are much larger than traditional segregation regions, which also exhibit chemical patterning that bridges the interfacial and grain interior regions. Furthermore, structural transitions pertaining to an A2-to-B2 transformation are observed within these extended segregation zones. Both grain size and temperature are found to significantly alter the widths of these regions. An analysis of chemical short-range order indicates that not all pairwise elemental interactions are affected by the presence of a grain boundary equally, as only a subset of elemental clustering types are more likely to reside near certain boundaries. The results emphasize the increased chemical complexity that is associated with near-boundary segregation zones and demonstrate the unique nature of interfacial segregation in complex concentrated alloys.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Phase stability of a eutectic high entropy alloy under extremes of pressures and temperatures

Additively manufactured high-entropy alloys are of interest because of their unique combination of high yield strength and large ductility achieved with far-from-equilibrium crystalline phases and micro/nanostructure morphology. We report on the phase transformation and thermal equation of state of the eutectic high-entropy alloy (EHEA) Al 18 Co 20 Cr 10 Fe 10 Ni 40 W 2 , produced by laser powder-bed fusion (L-PBF). The EHEA was studied in a large-volume Paris–Edinburgh cell using energy-dispersive x-ray diffraction to a pressure of 5.5 GPa and a temperature of 1723 K. Static compression studies in diamond anvil cells using angle-dispersive x-ray diffraction extended the high-pressure structural data to 317 GPa at ambient temperature. The initial dual-phase nanolamellar face-centered cubic (FCC) and body-centered cubic (BCC) structure of Al 18 Co 20 Cr 10 Fe 10 Ni 40 W 2 transforms into a single FCC phase under high pressure, with the BCC-to-FCC phase transformation completing at 9 ± 2 GPa. The FCC phase remained stable up to the highest pressure of 317 GPa. The measured thermal equation of state for the FCC phase of Al 18 Co 20 Cr 10 Fe 10 Ni 40 W 2 is presented up to 5.5 GPa and 1473 K. We observed melting of the EHEA at 1698 ± 25 K at a pressure of 5.5 GPa, and the recrystallized sample shows an increased fraction of the CsCl-type (B2) phase at ambient conditions following release from the high-pressure high-temperature state. The BCC-to-FCC phase transition completion pressure is correlated with the nanolamellae thickness of the BCC layer in this diffusion-less transformation at ambient temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Thermally frustrated phase transition at high pressure in B 2-ordered FeV

X-ray diffraction measurements of equiatomic B2-ordered FeV were performed in a diamond-anvil cell at room temperature at several pressure points up to 80 GPa that showed the cubic phase to be stable with no indication of structural phase transitions. Density functional theory at 0 K predicts Fermi surface nesting, an electronic topological transition, and a phonon dynamical instability within the experimentally investigated pressure range. Nevertheless, the instability is absent in phonon dispersion curves extracted from ab initio molecular dynamics simulations below the critical volume at temperatures as low as 10 K, indicating that thermal atomic displacements can frustrate the phase transition by renormalizing the phonon dispersion curves. Ferrimagnetism is critical for the stability of the cubic phase at low temperature, but thermal atomic displacements are enough to support the structure at and above the Néel temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Shock equation of state experiments in MgO up to 1.5 TPa and the effects of optical depth on temperature determination

Laser-driven shock compression enables an experimental study of phase transitions at unprecedented pressures and temperatures. One example is the shock Hugoniot of magnesium oxide (MgO), which crosses the B1–B2-liquid triple point at 400–600 GPa, 10 000–13 000 K (0.86–1.12 eV). MgO is a major component within the mantles of terrestrial planets and has long been a focus of high-pressure research. Here, we combine time-resolved velocimetry and pyrometry measurements with a decaying shock platform to obtain pressure–temperature data on MgO from 300 to 1500 GPa and 9000 to 50 000 K. Pressure–temperature–density Hugoniot data are reported at 1500 GPa. These data represent the near-instantaneous response of an MgO [100] single crystal to shock compression. We report on a prominent temperature anomaly between 400 and 460 GPa, in general agreement with previous shock studies, and draw comparison with equation-of-state models. We provide a detailed analysis of the decaying shock compression platform, including a treatment of a pressure-dependent optical depth near the shock front. We show that if the optical depth of the shocked material is larger than 1 μm, treating the shock front as an optically thick gray body will lead to a noticeable overestimation of the shock temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Development of interatomic potential and effect of ordering on defect properties in CrMnV

Developing materials that can withstand extreme environments, such as high radiation doses and elevated temperatures, is crucial for next-generation particle accelerators, including the 2.4 MW Long-Baseline Neutrino Facility. High-Entropy Alloys have emerged as promising candidates for beam window materials due to their superior mechanical strength, corrosion resistance, and radiation tolerance. In this study, we focus on the Cr–Mn–V alloy system, developing and employing machine-learning interatomic potentials (MLIPs) to investigate the formation of an ordered phase and its influence on defect properties. Using hybrid Monte Carlo-Molecular Dynamics simulations, we observe the formation of a B2-ordered phase at lower temperatures, consistent with Density Functional Theory (DFT) predictions. Ordered structures display a bimodal distribution of migration energies and reduced mean square displacement values, indicating suppressed vacancy diffusion. Our results also show that the migration energy barrier varies based on the atomic species, with Mn and V exhibiting the highest and lowest average barriers, respectively. These findings suggest that atomic ordering inhibits defect mobility, potentially enhancing the radiation resistance of CrMnV alloys. The validated MLIP provides a reliable framework for simulations that are faster than traditional DFT while maintaining the accuracy required to study defect and ordering properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electronic, magnetic, and structural properties of V2CoAl: Experimental and computational study

Here, we present results of combined experimental and computations study of V2CoAl, a Heusler alloy that exhibits nearly perfect spin-polarization. Our calculations indicate that this material maintains a high degree of spin-polarization (over 90%) in the wide range of lattice parameters, except at the largest considered unit cell volume. The magnetic alignment of V2CoAl is ferrimagnetic, due to the antialignment of the magnetic moments of vanadium atoms in their two sublattices. The calculated total magnetic moment per formula unit is nearly integer at the optimal lattice parameter and at the smaller volumes of the unit cell, but it deviated from the integer values as the unit cell expands. This is consistent with the calculated variation in the degree of spin polarization with lattice constant. The expected ferrimagnetic behavior has been observed in the arc-melted V2CoAl sample, with a Curie temperature of about 80 K. However, the saturation magnetization is significantly smaller than the theoretical prediction of ∼2 μB/f.u., most likely due to the observed B2-type atomic disorder. The samples exhibit metallic electron transport across the measurement range of 2 K to 300 K.

Kharel, Parashu (ORCID:0000000171330718)↗
DOE OSTI2020

Cyclic deformation and lattice strain distribution of high Nb containing TiAl alloy

Low cycle fatigue of lamellar TiAl with 8.5 at.-%Nb was studied with a total strain amplitude of 0.28% at three temperatures: room temperature, 750°C and 900°C. At room temperature, the material exhibited cyclic hardening and the fracture mode was mainly interlamellar. At 750°C and 900°C, the material showed cyclic softening and the fracture mode was translamellar. The lattice strain in γ phase was almost tensile and larger tensile lattice strain in γ phase seems detrimental. Besides, the opposite direction of {201} γ and {100} α2 lead to crack propagation along α 2 /γ interfaces. B2/β o phase always suffered compressive lattice strain in the tests. Finally, the destruction of lamellar microstructure was the reason for colony refinement at 750°C and 900°C.

phase transformation↗
DOE OSTI2013

MODELING CIRCUMSTELLAR DISKS OF B-TYPE STARS WITH OBSERVATIONS FROM THE PALOMAR TESTBED INTERFEROMETER

Geometrical (uniform disk) and numerical models were calculated for a set of B-emission (Be) stars observed with the Palomar Testbed Interferometer (PTI). Physical extents have been estimated for the disks of a total of 15 stars via uniform disk models. Our numerical non-LTE models used parameters for the B0, B2, B5, and B8 spectral classes and following the framework laid by previous studies, we have compared them to infrared K-band interferometric observations taken at PTI. This is the first time such an extensive set of Be stars observed with long-baseline interferometry has been analyzed with self-consistent non-LTE numerical disk models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Water production in comets C/2011 L4 (PanSTARRS) and C/2012 F6 (Lemmon) from observations with Soho/Swan

Comets C/2011 L4 (PanSTARRS) and C/2012 F6 (Lemmon) were observed throughout their 2012-2013 apparitions with the Solar Wind Anisotropies (SWAN) all-sky hydrogen Lyα camera on board the Solar and Heliosphere Observatory (SOHO) satellite. SOHO has been in a halo orbit around the L1 Earth-Sun Lagrange point since early 1996 and has been observing the interplanetary medium and comets beginning with C/1996 B2 (Hyakutake). The global water production from these comets was determined from an analysis of the SWAN Lyα camera observations. Comet C/2011 L4 (PanSTARRS), which reached its perihelion distance of 0.302 AU on 2013 March 10.17, was observed on 50 days between 2013 January 29 and April 30. Comet C/2012 F6 (Lemmon), which reached its perihelion distance of 0.731 AU on 2013 March 24.51, was observed on 109 days between 2012 November 29 and 2013 June 31. The maximum water production rates were ∼1 × 10{sup 30} molecules s{sup –1} for both comets. The activities of both comets were asymmetric about perihelion. C/2011 L4 (PanSTARRS) was more active before perihelion than after, but C/2012 F6 (Lemmon) was more active after perihelion than before.

79 ASTRONOMY AND ASTROPHYSICS↗