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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

In-situ X-ray diffraction studies of the phase transformations and structural states of B2, R and B19′ phases in Ti{sub 49.5}Ni{sub 50.5} alloy

The martensitic transformation, Debye–Waller factor, mean-square atomic displacements and the coefficient of thermal expansion on cooling of the Ti{sub 49.5}Ni{sub 50.5} shape memory alloy were examined using in-situ X-ray diffraction. It was revealed B2→R (T{sub R} ≡ T = 273 ± 10 K) along with B2→B19’ (M{sub s} ≡ T = 273 ± 10 K) transitions occur. It was found that Debye–Waller factor and mean-square displacement of B2 phase undergo significant increase as functions of temperature when phase transition B2→R and B2→B19’ take place. The analysis of the thermal expansion coefficient of the B2 phase indicates that the value of a increases almost linearly while cooling.

36 MATERIALS SCIENCE↗
DOE OSTI2010

OBSERVATIONS OF THE [HNCS]/[HSCN] RATIO IN Sgr B2 AND TMC-1: EVIDENCE FOR LOW-TEMPERATURE GAS-PHASE CHEMISTRY

Millimeter observations of isothiocyanic acid (HNCS) and its higher energy isomer, thiocyanic acid (HSCN), have been carried out toward Sgr B2 and TMC-1 using the 12 m telescope of the Arizona Radio Observatory. For both species, the J{sub Ka,Kc} = 8{sub 0,8} {yields} 7{sub 0,7} and 9{sub 0,9} {yields} 8{sub 0,8} transitions near 91-93 GHz and 103-106 GHz were mapped across a 6' x 3' region, centered near Sgr B2(M). Comparative mapping observations were also done for the J{sub Ka,Kc} = 4{sub 0,4} {yields} 3{sub 0,3} line of HNCO and HOCN near 84-87 GHz. In addition, the J{sub Ka,Kc} = 7{sub 0,7} {yields} 6{sub 0,6} and 8{sub 0,8} {yields} 7{sub 0,7} transitions of both HNCS and HSCN were detected in TMC-1, the first identification of either molecule in a cold, dark cloud. Emission from HNCS and HSCN was found to be extended over the Sgr B2 cloud, with a single velocity component and a linewidth of {approx}20-25 km s{sup -1}. Column densities derived for HSCN in Sgr B2 are typically N{sub tot} {approx} (0.2-1) x 10{sup 13} cm{sup -2}, with N{sub tot} {approx} (0.8-5) x 10{sup 13} cm{sup -2} for the more stable isomer, HNCS. In TMC-1, these species have similar column densities of (6-8) x 10{sup 10} cm{sup -2}. The [HNCS]/[HSCN] abundance ratio ranges from 2 to 7 in Sgr B2, with a value of {approx}1 in TMC-1. In contrast, the [HNCO]/[HOCN] ratio in Sgr B2 is {approx}110-250. Gas-grain chemical models do not reproduce the observed abundances of the sulfur isomers in either source. Given the energy difference of over 3200 K between HNCS and HSCN, these observations suggest that both molecules are produced from gas-phase, ion-molecule chemistry with a common precursor, HNCSH{sup +}. The oxygen analogs, in contrast, probably have a more complex chemical network, perhaps involving the H{sub 2}NCO{sup +} precursor, which preferentially leads to HNCO.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1995

Complex molecules in Sagittarius B2(N): The importance of grain chemistry

The complex molecules vinyl cyanide (CH2CHCN), methyl formate (HCOOCH3), and ethyl cyanide (CH3CH2CN) were observed in the Sgr B2 star-forming region with the BIMA millimeter wavelength array. A region with diameter less than 0.1 pc toward the Sgr B2(N) molecular core is found to be the major source of these molecules. Also, this source is coincident with continuum emission from dust and a center of H2O maser activity. Ultracompact (UC) H 11 regions are located within 0.1 pc. Strikingly, none of these molecules is detected toward Sgr B2(M), a core located 1 minute south of Sgr B2(N). The existence of complex molecules, a large mass of dust, high-velocity H2O masers, and UC H 11 regions strongly suggests that the Sgr B2(N) region has just begun to form stars, while the absence of strong dust emission and large molecules suggests Sgr B2(M) is more evolved. The detection of large molecules coincident with continuum emission from dust supports the idea found in current chemical models that grain chemistry is of crucial importance for the formation of these molecules.

Miao, Yanti↗
DOE OSTI2021

Influence of fine-scale B2 precipitation on dynamic compression and wear properties in hypo-eutectic Al0.5CoCrFeNi high-entropy alloy

The near equiatomic high-entropy alloys based on Al, Co, Cr, Fe, Ni have provided a novel microstructural template for alloy design. The face-centered cubic (FCC) matrix strengthened by body-centered cubic (BCC) based ordered B2 precipitates can be used to develop a new generation of precipitation strengthened alloys. The present study focuses on an Al0.5CoCrFeNi hypo-eutectic alloy consisting of an as-solidified FCC+B2 microstructure. Guided by solution thermodynamic modeling, this alloy has been isothermally aged for solid-state precipitation of a high fraction of fine-scale intragranular B2 particles. The dynamic compressive strength, hardness, and sliding wear response of the alloy as a function of B2 phase fraction is examined. The flow stress at 0.02% true strain increased from ~ 670 MPa to ~1350 (102%) MPa, the ultimate compressive strength increased from ~1160 MPa to 1500 MPa (20%), and the wear resistance increased more than 5 times with progressively increasing phase fraction of B2 precipitates.

Gwalani, Bharat↗
DOE OSTI2018

High-temperature strengthening mechanisms of Laves and B2 precipitates in a novel ferritic alloy

Precipitates of the Laves and B2 phases were engineered in a newly-designed advanced ferritic alloy. Under creep test at 650 °C with 120 MPa, the material showed a steady-state minimum creep rate of 1 × 10 –4 h –1 , about one order of magnitude lower than T91. Microstructural characterization of the ferritic alloy revealed primarily ductile and partially brittle fractures after the creep test. Coarse Laves phase (~ 1 µm) was observed associating with the brittle fracture, resulting in reduced creep ductility. However, fine Laves phase precipitates (~ 100 nm) helped the dimple-ductile fracture and strengthened the material through impeding the motion of dislocations and boundaries. Unlike the B2 precipitates remained coherent exerting the classic Orowan bypassing mechanism at the brittle location, some of the B2 precipitates at the ductile location became incoherent and can develop an attractive interaction with dislocations. In conclusion, this coherency change of B2 precipitates, together with the nucleation of ultrafine (~ 40 nm) Laves phase precipitates during the creep test, would compensate for the coarsening-induced loss of Orowan strengthening of coherent B2 precipitates.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Dust emission in the Sagittarius B2 molecular cloud core

A model is presented for the dust emission from the Sagittarius B2 molecular cloud core which reproduces the observed spectrum between 30 and 1300 micron, as well as the distribution of the emission at 1300 micron. The model is based on the assumption that Sgr B2(N) continuum source is located behind the dust cloud associated with Sgr B2(M) continuum source. The fact that Sgr B2(N) is stronger at 1300 micron can be attributed to a local column density maximum at the position of this source. Absence of a 53 micron emission peak at the position of Sgr B2(N) suggests that the luminosity of the north source is lower than that of the middle source.

Lis, Dariusz C.↗
NASA NTRS2013

Effect of Temperature on the Deformation Behavior of B2 Austenite in a Polycrystalline Ni49.9Ti50.1 (at.Percent) Shape Memory Alloy

Superelasticity in austenitic B2-NiTi is of great technical interest and has been studied in the past by several researchers [1]. However, investigation of temperature dependent deformation in B2-NiTi is equally important since competing mechanisms of stress-induced martensite (SIM), retained martensite, plastic and deformation twinning can lead to unusual mechanical behaviors. Identification of the role of various mechanisms contributing to the overall deformation response of B2-NiTi is imperative to understanding and maturing SMA-enabled technologies. Thus, the objective of this work was to study the deformation of polycrystalline Ni49.9Ti50.1 (at. %) above A(sub f) (105 C) in the B2 state at temperatures between 165-440 C, and generate a B2 deformation map showing active deformation mechanisms in different temperature-stress regimes.

Garg, A.↗
DOE OSTI2021

Insights into Defect-Mediated Nucleation of the Equilibrium B2 Phase in Face-Centered Cubic High-Entropy Alloys

A fine scale second phase distribution is important for strengthening metallic materials. High precipitate density is often difficult to achieve due to sluggish precipitation kinetics and limited nucleation sites. Based on the CALPHAD predictions, transition element-based complex concentrated alloys (CCAs)/ High Entropy Alloys (HEAs), have a highly stable face-centered cubic (FCC) phase and intermetallic B2 phase. The precipitation of the strengthening B2 phase is often limited to low fractions in these alloys due to a high nucleation barrier in the FCC matrix. Here, by illustrating in three different alloys, we present a defect mediated nucleation of a high fraction equilibrium B2 phase. The degree of cold work is used to manipulate the phase fraction, morphology, and distribution of B2 precipitates. Our approach synergistically improves the strength and ductility of these alloys and is widely applicable to many other complex alloys.

Sharma, Abhishek↗
DOE OSTI2017

Martensitic transformation in a B2-containing CuZr-based BMG composite revealed by in situ neutron diffraction

Here, CuZr-based bulk-metallic-glass (BMG) composites reinforced by a B2-type CuZr crystalline-phase (CP) have been widely studied, and exhibit that the plastic deformation of the CP induces martensitic transformation from the B2 to B19', which plays a dominant role in the deformation behavior and mechanical properties. In the present study, 2.0% Co containing CuZr-based BMG composites were investigated using in-situ neutron-diffraction technique. The in-situ neutron-diffraction results reveal the continuous load transfer from the glass matrix to B2 CP and martensitic transformation from the B2 CP to B19' during the deformation of the composite. Moreover, it was found that the martensitic transformation is initiated at the applied stress higher than 1500 MPa, and is significantly suppressed during the deformation, as compared to other 0.5% Co-containing CuZr-based BMG composites. Based on these in-situ neutron-diffraction results, the martensitic transformation is strongly affected by the amount of the addition of Co, which determines the mechanical properties of CP-reinforced BMG composites, such as ductility and hardening capability.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Solidification behavior and cracking mechanisms of Ru-containing BCC-B2 superalloys

Many precipitation-strengthened alloys are highly susceptible to cracking during additive manufacturing (AM), which often requires compositional adjustments to mitigate. Recently, it has been demonstrated that refractory BCC alloys can be precipitation strengthened with ordered Ru-containing B2 precipitates to temperatures exceeding 1200 °C. This motivates a study of the potential fabricability of quaternary and quinary refractory BCC-B2 alloys by AM using single track laser experiments. Alloys with greater than 9 at.% Ru exhibit crack formation upon cooling. Solidification cracking was observed in all Zr-containing alloys, which can be mitigated by substituting Hf. Furthermore, this cracking is attributed to the strong partitioning of Zr during solidification, as revealed by characterization of alloy solidus, liquidus, and partition coefficients. Hf 5 Ru 4 -Nb 63 V 28 is identified as a promising BCC-B2 composition with a high B2 solvus (>1300 °C) and solidus (1695 °C) along with a high resistance to cracking.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Activation of Semicore Electrons in Alkali Metals and Their Role in the B1–B2 Phase Transition under Pressure

Alkali fluorides are often thought of as archetypical ionic compounds whose structures can be understood in terms of the packing of rigid spheres. At ambient pressure, they assume the rocksalt (B1) structure, while under only a few GPa of pressure, the cesium chloride (B2) structure, with higher coordination numbers, is assumed for KF, RbF, and CsF. NaF requires almost 10 times more pressure to undergo this same phase transition, which has not been observed for LiF. Herein, we provide a detailed analysis, based upon quantum chemical calculations, explaining this behavior. We show that for the heavier alkali metals, the semicore p orbitals engage in metal-metal bonding in the B2 phase, facilitating the pressure-induced B1 → B2 structural transition. Furthermore, these findings suggest that the semicore orbitals of heavy alkali metals can be activated without the need of strong oxidants at very mild levels of compression, resulting in the formation of chemical bonds, challenging both traditional and modern core-valence distinctions. In addition, we argue that Cs 5p-5p bonding in CsCl occurs already at ambient pressure, stabilizing the B2 phase, and suggest experiments that may be able to detect signatures of such bonding.

Anions↗
DOE OSTI2014

Magnetic damping and spin polarization of highly ordered B2 Co{sub 2}FeAl thin films

Epitaxial Co{sub 2}FeAl films were synthesized using the Biased Target Ion Beam Deposition technique. Post annealing yielded Co{sub 2}FeAl films with an improved B2 chemical ordering. Both the magnetization and the Gilbert damping parameter were reduced with increased B2 ordering. A low damping parameter, ∼0.002, was attained in B2 ordered Co{sub 2}FeAl films without the presence of the L2{sub 1} Heusler phase, which suggests that the B2 structure is sufficient for providing low damping in Co{sub 2}FeAl. The spin polarization was ∼53% and was insensitive to the chemical ordering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Solid-liquid interface free energies of pure bcc metals and B2 phases

The solid-liquid interface (SLI) free energy was determined from molecular dynamics (MD) simulation for several body centered cubic (bcc) metals and B2 metallic compounds (space group: Pm3¯m ; prototype: CsCl). In order to include a bcc metal with a low melting temperature in our study, a semi-empirical potential was developed for Na. Two additional synthetic “Na” potentials were also developed to explore the effect of liquid structure and latent heat on the SLI free energy. The obtained MD data were compared with the empirical Turnbull, Laird, and Ewing relations. All three relations are found to predict the general trend observed in the MD data for bcc metals obtained within the present study. However, only the Laird and Ewing relations are able to predict the trend obtained within the sequence of “Na” potentials. The Laird relation provides the best prediction for our MD data and other MD data for bcc metals taken from the literature. Overall, the Laird relation also agrees well with our B2 data but requires a proportionality constant that is substantially different from the bcc case. It also fails to explain a considerable difference between the SLI free energies of some B2 phases which have nearly the same melting temperature. In contrast, this difference is satisfactorily described by the Ewing relation. Thus, the Ewing relation obtained from the bcc dataset also provides a reasonable description of the B2 data.

36 MATERIALS SCIENCE↗
DOE OSTI2011

FORMATION OF PEPTIDE BONDS IN SPACE: A COMPREHENSIVE STUDY OF FORMAMIDE AND ACETAMIDE IN Sgr B2(N)

Extensive observations of acetamide (CH{sub 3}CONH{sub 2}) and formamide (NH{sub 2}CHO) have been conducted toward Sgr B2(N) at 1, 2, and 3 mm using the Submillimeter Telescope (SMT) and the 12 m antenna of the Arizona Radio Observatory. Over the frequency range 65-280 GHz, 132 transitions of acetamide have been observed as individual, distinguishable features, although in some cases they are partially blended. The unblended transitions in acetamide indicate V{sub LSR} = 63.2 {+-} 2.8 km s{sup -1} and {Delta}V{sub 1/2} = 12.5 {+-} 2.9 km s{sup -1}, line parameters that are very similar to that of formamide (NH{sub 2}CHO) and other organic species in Sgr B2(N). For formamide, 79 individual transitions were identified over the same frequency region. Rotational diagram analyses indicate the presence of two components for both species in Sgr B2(N). For acetamide, the colder component (E{sub u} < 40 K) exhibits a rotational temperature of T{sub rot} = 17 {+-} 4 K and a column density of N{sub tot} = 5.2 {+-} 3.5 Multiplication-Sign 10{sup 13} cm{sup -2}; the higher energy component has T{sub rot} = 171 {+-} 4 K and N{sub tot} = 6.4 {+-} 4.7 Multiplication-Sign 10{sup 14} cm{sup -2}. In the case of formamide, T{sub rot} = 26 {+-} 4 K and N{sub tot} = 1.6 {+-} 0.7 Multiplication-Sign 10{sup 14} cm{sup -2} for the colder component with T{sub rot} = 134 {+-} 17 K and N{sub tot} = 4.0 {+-} 1.2 Multiplication-Sign 10{sup 14} cm{sup -2} for the warmer region. The fractional abundances of acetamide are f (H{sub 2}) = 1.7 Multiplication-Sign 10{sup -11} and 2.1 Multiplication-Sign 10{sup -10} for the cold and warm components, and in formamide, f (H{sub 2}) = 5.3 Multiplication-Sign 10{sup -11} and 1.3 Multiplication-Sign 10{sup -10}. The similarity between the abundances and distributions of CH{sub 3}CONH{sub 2} and NH{sub 2}CHO suggests a synthetic connection. The abundance of acetamide, moreover, is only a factor of three lower than that of formaldehyde, and very similar to acetaldehyde and ketene. CH{sub 3}CONH{sub 2} is therefore one of the most abundant complex organic species in Sgr B2(N), and could be a possible source of larger peptide molecules, as opposed to amino acids.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

FLICKERING OF 1.3 cm SOURCES IN SGR B2: TOWARD A SOLUTION TO THE ULTRACOMPACT H II REGION LIFETIME PROBLEM

Accretion flows onto massive stars must transfer mass so quickly that they are themselves gravitationally unstable, forming dense clumps and filaments. These density perturbations interact with young massive stars, emitting ionizing radiation, alternately exposing and confining their H II regions. As a result, the H II regions are predicted to flicker in flux density over periods of decades to centuries rather than increase monotonically in size as predicted by simple Spitzer solutions. We have recently observed the Sgr B2 region at 1.3 cm with the Very Large Array in its three hybrid configurations (DnC, CnB, and BnA) at a resolution of ∼0.''25. These observations were made to compare in detail with matched continuum observations from 1989. At 0.''25 resolution, Sgr B2 contains 41 ultracompact (UC) H II regions, 6 of which are hypercompact. The new observations of Sgr B2 allow comparison of relative peak flux densities for the H II regions in Sgr B2 over a 23 year time baseline (1989-2012) in one of the most source-rich massive star forming regions in the Milky Way. The new 1.3 cm continuum images indicate that four of the 41 UC H II regions exhibit significant changes in their peak flux density, with one source (K3) dropping in peak flux density, and the other three sources (F10.303, F1, and F3) increasing in peak flux density. The results are consistent with statistical predictions from simulations of high mass star formation, suggesting that they offer a solution to the lifetime problem for UC H II regions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Significance of the structural configuration of B2 disorder in Co and Ti based Heusler alloys

We investigate here structural (at local and global levels) and transport properties for 𝑋 2 ⁢MnAl (𝑋= Co and Ti). Additionally, the magnetic properties were also studied for Ti 2 ⁢MnAl. Our x-ray diffraction results show that both the compounds stabilize in B2 disordered phase with cubic structure of 𝑃⁢𝑚⁢$\overline{3}$⁢𝑚 space group. Further, the structural configuration of the above disordered phase for both the compounds was identified using combined studies of x-ray absorption spectroscopy and multiple scattering calculations at the transition metal 𝐾 edges. Upon such identification, in the case of Co 2 ⁢Mn 1−𝑦⁢ Cr 𝑦 ⁢Al (𝑦= 0, 0.05, 0.1, 0.2) with change in 𝑦, we are able to establish a better connection quantitatively between the inverse of Mn-Co bonds and peak in the temperature-dependent resistivity. This highlights the crucial importance of a detailed understanding of the nature of B2 disorder. In the case of 𝑦=0, in the temperature range of study, the resistivity is driven by the functional form associated with (a) three-dimensional enhanced electron-electron Coulomb interaction scattering mechanism and (b) an unconventional one-magnon process. For Ti 2 ⁢MnAl, the transport shows metallic glasslike behavior at high temperature, while at low temperature it follows both the Cote-Meisel's model and quantum correction model. In this compound, the magnetic studies suggest the formation of superparamagnetic clusters in the paramagnetic matrix at low temperatures. Our density functional theory results are in line with the transport and magnetic properties. In literature, the spin polarization percentage (𝑃) for 𝑋= Co in B2 disordered phase is 76%. However, the present results emphasize the fact that in B2 disordered phase, the value of 𝑃 can range from 90% to 71% depending on the structural configuration introduced by swapping of the atomic positions of Mn and Al. For the compound under study, the value of percentage spin polarization obtained ranges between 82% to 85%. In addition, we also identify the origin of the difference in the shape of the Mn 3⁢𝑑 density of states for both the alloys. In conclusion, our results for 𝑋= Co alloy highlights the importance of identifying the specific structural configuration associated with a particular disorder category especially in the estimation of 𝑇 𝑐 and 𝑃 and for 𝑋= Ti, the physical properties can be tuned by varying the position of 𝐸 𝐹 and thereby its utilization in device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

B1-B2 transition in shock-compressed MgO

Magnesium oxide (MgO) is a major component of the Earth’s mantle and is expected to play a similar role in the mantles of large rocky exoplanets. At extreme pressures, MgO transitions from the NaCl B1 crystal structure to a CsCl B2 structure, which may have implications for exoplanetary deep mantle dynamics. In this study, we constrain the phase diagram of MgO with laser-compression along the shock Hugoniot, with simultaneous measurements of crystal structure, density, pressure, and temperature. We identify the B1 to B2 phase transition between 397 and 425 gigapascal (around 9700 kelvin), in agreement with recent theory that accounts for phonon anharmonicity. From 425 to 493 gigapascal, we observe a mixed-phase region of B1 and B2 coexistence. The transformation follows the Watanabe-Tokonami-Morimoto mechanism. Our data are consistent with B2-liquid coexistence above 500 gigapascal and complete melting at 634 gigapascal. This study bridges the gap between previous theoretical and experimental studies, providing insights into the timescale of this phase transition.

58 GEOSCIENCES↗
NASA NTRS1991

Theoretical study of the spectroscopy of B2

A study is made of the singlet, triplet, and quintet states of B2 below 45,000/cm at the multireference configuration-interaction level. The stronger bonding in B2, as compared with Al2, manifests itself in the potential energy curves. In B2, five of the six states dissociating to the ground state atoms are bound, compared with only two for Al2. Radiative lifetimes are reported for the lowest vibrational level of many of the bound triplet states of B2.

Langhoff, Stephen R.↗