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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Chemical templates of the Central Molecular Zone

Context . The Central Molecular Zone (CMZ) of the Milky Way exhibits extreme conditions, including high gas densities, elevated temperatures, enhanced cosmic-ray ionization rates, and large-scale dynamics. This makes it a perfect laboratory for astrochemical studies. With large-scale molecular surveys revealing increasing chemical and physical complexity in the CMZ, it is essential to develop robust methods to decode the chemical information embedded in this extreme region. Aims . A key step to interpreting the molecular richness found in the CMZ is building chemical templates tailored to its diverse conditions. In particular, understanding how CMZ environments affect shock and protostellar chemistry is crucial. The combined impact of high ionization, elevated temperatures, and dense gas remains insufficiently explored for observable tracers. Methods . For this study, we utilized UCLCHEM , a gas-grain time-dependent chemical model, to link physical conditions with their corresponding molecular signatures and identify key tracers of temperature, density, ionization, and shock activity. To achieve this, we ran a grid of models of shocks and protostellar objects representative of typical CMZ conditions, focusing on 24 species, including complex organic molecules. Results . Shocked and protostellar environments show distinct evolutionary timescales (≲10 4 vs. ≳10 4 years); 300 K emerges as a key temperature threshold for chemical differentiation. We find that cosmic-ray ionization and temperature are the main drivers of chemical trends. HCO + , H 2 CO, and CH 3 SH trace ionization, while HCO, HCO + , CH 3 SH, CH 3 NCO, and HCOOCH 3 show consistent abundance contrasts between shocks and protostellar regions over similar temperature ranges. Conclusions . We characterized the behavior of 24 species in protostellar and shock-related environments. While our models underpredict some complex organics in shocks, they reproduce observed trends for most species, supporting scenarios involving a need for recurring shocks in Galactic Center clouds and enhanced ionization toward Sgr B2(N2). Future work should assess the role of shock recurrence and metallicity in shaping chemistry.

Galaxy: center↗
DOE OSTI2010

Surface Enhanced Raman Spectroscopy of Pyridine on CdSe/ZnBeSe Quantum Dots Grown by MBE

Using Surface Enhanced Raman Spectroscopy (SERS), we observed Raman enhancements (104-105) for pyridine molecules adsorbed on a II-VI semiconductor CdSe/ZnBeSe sample of uncapped self-assembled quantum dots produced by molecular beam epitaxy. When a monolayer of pyridine is adsorbed on these structures, excitation at 488 nm produces intense Raman spectra a very large enhancement of the a1, b1 and b2 modes. This indicates the presence of charge-transfer as a contributor to the enhacement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Density functional theory study of Fe{sub 3}Ga

First-principles scalar relativistic calculations in supercells of 16 atoms are used to represent disordered B2 ordering of Fe{sub 3}Ga in order to observe the effect of Ga-Ga pairs on the electronic structure of this alloy. From a comparison with pure bcc Fe it is observed that the energy position and occupation of e{sub g} and t{sub 2g} states are largely affected by the Ga-Ga pairs and strengthened intraplane interactions takes place. The results show that a larger hybridization of the conduction band is in the source of the magnetostriction enhancement experimentally observed in Galfenol.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Static and dynamic magnetic properties of epitaxial Co{sub 2}FeAl Heusler alloy thin films

Structural and magnetic properties of epitaxial Co{sub 2}FeAl Heusler alloy thin films were investigated. Films were deposited on single crystal MgO (001XS) substrates at room temperature, followed by an annealing process at 600 deg. C. MgO and Cr buffer layers were introduced in order to enhance crystalline quality, and improve magnetic properties. Structural analyses indicate that samples have grown in the B2 ordered epitaxial structure. VSM measures show that the MgO buffered sample displays a magnetization saturation of 1010 {+-} 30 emu/cm{sup 3}, and Cr buffered sample displays a magnetization saturation of 1032 {+-} 40 emu/cm{sup 3}. Damping factor was studied by strip-line ferromagnetic resonance measures. We observed a maximum value for the MgO buffered sample of about 8.5 x 10{sup -3}, and a minimum value of 3.8 x 10{sup -3} for the Cr buffered one.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Magnetic properties of Fe{sub 62}Co{sub 19}Ga{sub 19} films deposited on Si(100) substrates

Fe{sub 81-X}Co{sub X}Ga{sub 19} films, with x = 0-23 atom % Co, were deposited on Si(100) substrates, respectively, by the dc magnetron sputtering method. Film thickness (t{sub f}) ranged from 30 to 400 nm. We have done the following experiments on those films: saturation magnetostriction ({lambda}{sub S}), high-temperature magnetic hysteresis, x-ray diffraction (XRD), atomic force microscopy, Auger-depth profile analysis, and plane-view and/or cross-section transmission electron microscopy. Our main finding is that if x increases from 0 to 19 atom % Co, {lambda}{sub S} increases from 56 to 152 ppm, and if x continues to increase from 19 to 23 atom % Co, {lambda}{sub S} decreases. These results indicate that the addition of Co in the Fe{sub 81}Ga{sub 19} alloy is advantageous in enhancing {lambda}{sub S}, if x is the correct value. From XRD, the Fe{sub 62}Co{sub 19}Ga{sub 19}/Si(100) film comprises the A2 and B2 phases. The mechanism for large enhancement of {lambda}{sub S} in Fe{sub 62}Co{sub 19}Ga{sub 19}/Si(100) is related to an intrinsic origin. The t{sub f} dependence of {lambda}{sub S} for the Fe{sub 62}Co{sub 19}Ga{sub 19} films is that: [1] in the range of 110 {<=} t{sub f} {<=} 400 nm, {lambda}{sub S} increases as t{sub f} decreases; [2] in the range of 30 {<=} t{sub f} {<=} 110 nm, {lambda}{sub S} decreases as t{sub f} continues to decrease. The {lambda}{sub S} behavior in the regions [1] and [2] is explained based on the modified Neel model. Other physical properties of the Fe{sub 62}Co{sub 19}Ga{sub 19} films include the following: saturation magnetization 4{pi}M{sub S} = 1.8 - 2.0 T, coercivity H{sub C} = 35 - 64 Oe, Curie temperature T{sub C} = 597 deg. C, planar (mean) grain size D{sub P} = 29.6 nm, and columnar grain size D{sub L} {approx_equal} t{sub f}.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Acceleration of ordering transformation of a new Fe{sub 2}(Mn,Cr)Si Heusler-alloy film by very high frequency plasma irradiation process during radio frequency sputter deposition

A new Heusler alloy, Fe{sub 2}(Mn,Cr)Si, that is likely to have high spin polarization (P) and high damping constant ({alpha}) was proposed to obtain high magneto-resistance ratio and low spin torque noise in a magnetic read head with a current-perpendicular-to-plane (CPP) giant magneto-resistance (GMR) multilayer. A very high frequency (VHF) plasma irradiation process during radio frequency (RF) sputter deposition was investigated to form the highly ordered structure of the Heusler alloy film with low thermal treatment temperature. The main results are as follows: (1) P and magnetic moment of Fe{sub 2}(Mn{sub 0.5}Cr{sub 0.5})Si with an L2{sub 1} structure were estimated at 0.99 and 2.49 {mu}{sub B}/f.u., respectively, and {alpha} was also estimated to be larger compared with the case of Co{sub 2}MnSi, according to density of states (DOS) calculations. (2) The ordering (at least B2 structure) temperature of Fe{sub 2}(Mn{sub 0.6}Cr{sub 0.4})Si film decreased from 500 to 300 deg. C by using the VHF plasma irradiation process with optimized condition. (3) The surface roughness of Fe{sub 2}(Mn{sub 0.6}Cr{sub 0.4})Si film also reduced from 1.7 to 0.5 nm by using the VHF plasma irradiation process. It is found that the Fe{sub 2}(Mn,Cr)Si Heusler alloy and the VHF plasma irradiation process with optimized condition seems to be applicable for fabrication of high-performance magnetic read head with CPP-GMR device.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Photoelectron spectroscopy of higher bromine and iodine oxide anions: Electron affinities and electronic structures of BrO2,3 and IO2-4 radicals.

This report details a photoelectron spectroscopy (PES) investigation on electron affinities (EAs) and electronic structures of several atmospherically relevant higher bromine and iodine oxide molecules in the gas phase. PES spectra of BrO{sub 2}{sup -} and IO{sub 2}{sup -} were recorded at 12 K and four photon energies--355 nm/3.496 eV, 266 nm/4.661 eV, 193 nm/6.424 eV, and 157 nm/7.867 eV--while BrO{sub 3}{sup -}, IO{sub 3}{sup -}, and IO{sub 4}{sup -} were studied at 193 and 157 nm only due to their expected high electron binding energies. Spectral features corresponding to transitions from the anion ground state to the ground and excited states of the neutral are unraveled and resolved for each species. For the first time, EAs of these bromine and iodine oxides are experimentally determined (except for IO{sub 2}) to be 2.515 {+-} 0.010 (BrO{sub 2}), 2.575 {+-} 0.010 (IO{sub 2}), 4.60 {+-} 0.05 (BrO{sub 3}), 4.70 {+-} 0.05 (IO{sub 3}), and 6.05 {+-} 0.05 eV (IO{sub 4}). Three low-lying excited states with their respective excitation energies are obtained for BrO{sub 2} [1.69 (A {sup 2}B2), 1.79 (B {sup 2}A{sub 1}), 1.99 eV (C {sup 2}A{sub 2})], BrO{sub 3} [0.7 (A {sup 2}A{sub 2}), 1.6 (B {sup 2}E), 3.1 eV (C {sup 2}E)], and IO{sub 3} [0.60 (A {sup 2}A{sub 2}), 1.20 (B {sup 2}E), {approx}3.0 eV (C {sup 2}E)], whereas six excited states of IO{sub 2} are determined with the respective excitation energies of 1.63 (A {sup 2}B{sub 2}), 1.73 (B {sup 2}A{sub 1}), 1.83 (C {sup 2}A{sub 2}), 4.23 (D {sup 2}A{sub 1}), 4.63 (E {sup 2}B{sub 2}), and 5.23 eV (F {sup 2}B{sub 1}). Periodate possesses a very high electron binding energy. Only one excited state feature with 0.95 eV excitation energy is shown in the 157 nm spectrum. The obtained EAs and low-lying excited state information are compared with available theoretical calculations and discussed with their atmospheric implications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

Growth of sputter-deposited metamagnetic epitaxial Ni-Co-Mn-In films

Metamagnetic thin films represent a promising geometry for more efficient magnetocaloric cooling applications due to a fast heat transfer. Here, we identify suitable growth conditions to obtain epitaxial Ni-Mn-In-Co films with a metamagnetic transition in vicinity of room temperature. We show that both increased substrate temperature and target aging result in loss of indium. This can be attributed to evaporation and preferential sputtering, respectively. We present a model that treats the effect of target aging and temperature dependence of evaporation on the film composition independently and enables predictions of the film composition as a function of initial target composition, target age, and deposition temperature. Furthermore, our analysis reveals that a sufficient degree of chemical B2 order is required for a transformation, in addition to an appropriate film composition.

36 MATERIALS SCIENCE↗
DOE OSTI2012

A coarse-grained transport model for neutral particles in turbulent plasmas

The transport of neutral particles in turbulent plasmas is addressed from the prospect of developing coarse-grained transport models which can be implemented in code suites like B2-EIRENE, currently used for designing the ITER divertor. The statistical properties of turbulent fluctuations are described by a multivariate Gamma distribution able to retain space and time correlations through a proper choice of covariance function. We show that in the scattering free case, relevant for molecules and impurity atoms, the average neutral particle density obeys a Boltzmann equation with an ionization rate renormalized by fluctuations. This result lends itself to a straightforward implementation in the EIRENE Monte Carlo solver for neutral particles. Special emphasis is put on the inclusion of time correlations, and in particular on the ballistic motion of coherent turbulent structures. The role of these time dependent effects is discussed for D{sub 2} molecules and beryllium atoms. The sensitivity of our results to the assumptions on the statistical properties of fluctuations is investigated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Interfacial perpendicular magnetic anisotropy and damping parameter in ultra thin Co{sub 2}FeAl films

B2-ordered Co{sub 2}FeAl films were synthesized using an ion beam deposition tool. A high degree of chemical ordering {approx}81.2% with a low damping parameter ({alpha}) less than 0.004 was obtained in a 50 nm thick film via rapid thermal annealing at 600 Degree-Sign C. The perpendicular magnetic anisotropy (PMA) was optimized in ultra thin Co{sub 2}FeAl films annealed at 350 Degree-Sign C without an external magnetic field. The reduced thickness and annealing temperature to achieve PMA introduced extrinsic factors thus increasing {alpha} significantly. However, the observed damping of Co{sub 2}FeAl films was still lower than that of Co{sub 60}Fe{sub 20}B{sub 20} films prepared at the same thickness and annealing temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Nanopatterns induced by pulsed laser irradiation on the surface of an Fe-Al alloy and their magnetic properties

We have studied nanopatterns induced by nanosecond pulsed laser irradiation on (111) plane surfaces of a polycrystalline iron-aluminum alloy and evaluated their magnetic properties. Multiple nanosecond pulsed laser irradiation induces a wavelength-dependent surface transformation of the lattice structure from a B2-type to a supersaturated body centered cubic lattice. The selective formation of surface nanopatterns consisting of holes, stripes, polygonal networks, and dot-like nanoprotrusions can be observed. Furthermore, focused magneto-optical Kerr effect measurements reveal that the magnetic properties of the resultant nanostructured region changes from a paramagnetic to a ferromagnetic phase in accordance with the number of laser pulses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Crystallization and thermophysical properties of Cu{sub 46}Zr{sub 47}Al{sub 6}Co{sub 1} bulk metallic glass

Phase evolution of two-step crystallization and the subsequent B2-phase transformation was presented in Cu{sub 46}Zr{sub 47}Al{sub 6}Co{sub 1} bulk metallic glass (BMG) during heating process. Thermophysical properties, i.e. the thermal diffusivity and the specific heat capacity, of the BMG in amorphous solid state and supercooled liquid state as well as its crystalline counterparts were measured from room temperature to 1070 K. The thermal conductivity was also calculated through combination of the data of the thermal diffusivity and the specific heat capacity. The possible influence of the crystallization on the thermophysical properties was discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Theoretical investigation of structural properties of CuCl, CuBr and CuI compounds under hydrostatic pressure

We have applied a recent version of the full potential linear muffin-tin orbitals method (FPLMTO) to study the structural properties of copper halides CuX (X=Cl, Br, I) under high pressure using the generalized gradient approximation (GGA) for the exchange and correlation potential by Perdew et al. Results are given for lattice parameters, bulk modulus and its first derivatives in the wurtzite(B4), zinc-blende (B3), CsCl (B2), rock-salt (B1), and PbO (B10) structures. The results of these calculations are compared with the available theoretical and experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Use of Arrott plots to identify Néel temperature (T{sub N}) in metamagnetic Ni{sub 48}Co{sub 6}Mn{sub 26}Al{sub 20} polycrystalline ribbons

(Ni{sub 48}Co{sub 6})Mn{sub 26}Al{sub 20} polycrystalline ribbons with B2 structure at room temperature are investigated. Considering the presence of competing magnetic interactions, Arrott-plot analysis gives T{sub N} ∼ 170 K. A broad ferromagnetic-paramagnetic transition (T{sub C}) is observed at ∼200 K. H-T phase-diagram is used to validate the presence of competing exchange interactions that persist till very close to T{sub C}. Based on Néel theory, a cluster model is used to explain the presence of ferromagnetic and antiferromagnetic clusters in the sample. Formation of ferromagnetic clusters can be understood in terms of positive exchange interactions among the Mn atoms that are neighboring Co atoms located at Ni sites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Growth modes and epitaxy of FeAl thin films on a-cut sapphire prepared by pulsed laser and ion beam assisted deposition

FeAl films around equiatomic composition are grown on a-cut (112{sup ¯}0) sapphire substrates by ion beam assisted deposition (IBAD) and pulsed laser deposition (PLD) at ambient temperature. Subsequent successive annealing is used to establish chemical order and crystallographic orientation of the films with respect to the substrate. We find a strongly [110]-textured growth for both deposition techniques. Pole figures prove the successful preparation of high quality epitaxial films by PLD with a single in-plane orientation. IBAD-grown films, however, exhibit three in-plane orientations, all of them with broad angular distributions. The difference of the two growth modes is attributed to the existence of a metastable intermediate crystalline orientation as concluded from nonassisted sputter depositions at different substrate temperatures. The formation of the chemically ordered crystalline B2 phase is accompanied by the expected transition from ferromagnetic to paramagnetic behavior of the films. In accordance with the different thermally induced structural recovery, we find a step-like magnetic transition to paramagnetic behavior after annealing for 1 h at T{sub A} = 300 °C for IBAD deposition, while PLD-grown films show a gradual decrease of ferromagnetic signals with rising annealing temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Strength and equation of state of NaCl from radial x-ray diffraction

The strength and equation of state of NaCl were determined under nonhydrostatic compression up to 27 GPa using an energy-dispersive radial x-ray diffraction technique in a diamond-anvil cell using the lattice strain theory. Together with estimation of the high-pressure shear modulus, it is suggested that NaCl could support a maximum differential stress of 0.980 GPa at 22.6 GPa under uniaxial compression. The differential stress rapidly drops at 27.2 GPa due to the phase transition from B1 phase to B2 phase for NaCl. The hydrostatic compression data of B1 phase yield a bulk modulus K{sub 0} = 25.6(8) GPa and its pressure derivative K{sub 0}′ = 5.16(20) using Pt pressure scale. In addition, a comparative study of the observed pressures from Pt scale and ruby-fluorescence scale shows that the ruby-fluorescence pressures may reflect the lower stress state under nonhydrostatic compression compared with hydrostatic compression.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Tunnel magnetoresistance effect in magnetic tunnel junctions using Fermi-level-tuned epitaxial Fe{sub 2}Cr{sub 1−x}Co{sub x}Si Heusler alloy

This paper reports a systematic investigation on the structural and magnetic properties of Fe{sub 2}Cr{sub 1−x}Co{sub x}Si Heusler alloys with various compositions of x by co-sputtering Fe{sub 2}CrSi and Fe{sub 2}CoSi targets and their applications in magnetic tunnel junctions (MTJs). Fe{sub 2}Cr{sub 1−x}Co{sub x}Si films of high crystalline quality have been epitaxially grown on MgO substrate using Cr as a buffer layer. The L2{sub 1} phase can be obtained at x = 0.3 and 0.5, while B2 phase for the rest compositions. A tunnel magnetoresistance (TMR) ratio of 19.3% at room temperature is achieved for MTJs using Fe{sub 2}Cr{sub 0.3}Co{sub 0.7}Si as the bottom electrode with 350 °C post-annealing. This suggests that the Fermi level in Fe{sub 2}Cr{sub 1−x}Co{sub x}Si has been successfully tuned close to the center of band gap of minority spin with x = 0.7 and therefore better thermal stability and higher spin polarization are achieved in Fe{sub 2}Cr{sub 0.3}Co{sub 0.7}Si. The post-annealing effect for MTJs is also studied in details. The removal of the oxidized Fe{sub 2}Cr{sub 0.3}Co{sub 0.7}Si at the interface with MgO barrier is found to be the key to improve the TMR ratio. When the thickness of the inserted Mg layer increases from 0.3 to 0.4 nm, the TMR ratio is greatly enhanced from 19.3% to 28%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Co{sub 2}FeAl Heusler thin films grown on Si and MgO substrates: Annealing temperature effect

10 nm and 50 nm Co{sub 2}FeAl (CFA) thin films have been deposited on MgO(001) and Si(001) substrates by magnetron sputtering and annealed at different temperatures. X-rays diffraction revealed polycrystalline or epitaxial growth (according to CFA(001)[110]//MgO(001)[100] epitaxial relation) for CFA films grown on a Si and on a MgO substrate, respectively. For these later, the chemical order varies from the A2 phase to the B2 phase when increasing the annealing temperature (T{sub a}), while only the A2 disorder type has been observed for CFA grown on Si. Microstrip ferromagnetic resonance (MS-FMR) measurements revealed that the in-plane anisotropy results from the superposition of a uniaxial and a fourfold symmetry term for CFA grown on MgO substrates. This fourfold anisotropy, which disappears completely for samples grown on Si, is in accord with the crystal structure of the samples. The fourfold anisotropy field decreases when increasing T{sub a}, while the uniaxial anisotropy field is nearly unaffected by T{sub a} within the investigated range. The MS-FMR data also allow for concluding that the gyromagnetic factor remains constant and that the exchange stiffness constant increases with T{sub a}. Finally, the FMR linewidth decreases when increasing T{sub a}, due to the enhancement of the chemical order. We derive a very low intrinsic damping parameter (1.1×10{sup −3} and 1.3×10{sup −3} for films of 50 nm thickness annealed at 615 °C grown on MgO and on Si, respectively)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗