Fluorescence properties of Nd3+-doped tellurite glasses.

PubMed

Kumar, K Upendra; Prathyusha, V A; Babu, P; Jayasankar, C K; Joshi, A S; Speghini, A; Bettinelli, M

2007-07-01

The compositional and concentration dependence of luminescence of the (4)F(3/2)-->(4)I(J) (J=13/2, 11/2 and 9/2) transitions in four Nd(3+)-doped tellurite based glasses has been studied. The free-ion energy levels obtained for 60TeO(2)+39ZnO(2)+1.0Nd(2)O(3) (TZN10) glass have been analysed using the free-ion Hamiltonian model and compared with similar results obtained for Nd(3+):glass systems. The absorption spectrum of TZN10 glass has been analysed using the Judd-Ofelt theory. Relatively longer decay rates have been obtained for Nd(3+)-doped phosphotellurite glasses. The emission characteristics of the (4)F(3/2)-->(4)I(11/2) transition, of the Nd(3+):TZN10 glass, are found to be comparable to those obtained for Nd(3+):phosphate laser glasses. The non-exponential shape of the emission decay curves for the (4)F(3/2)-->(4)I(11/2) transition is attributed to the presence of energy transfer processes between the Nd(3+) ions.

High output power of differently cut Nd:MgO:LiTaO3 CW lasers

NASA Astrophysics Data System (ADS)

Sun, D. H.; Liu, S. D.; Wang, D. Z.; Sang, Y. H.; Kang, X. L.; Liu, H.; Bi, Y.; Yan, B. X.; He, J. L.; Wang, J. Y.

2013-04-01

A high-quality Nd3+ and Mg2+ co-doped LiTaO3 (Nd:MgO:LT) crystal was grown by the Czochralski method. The polarized absorption spectra and fluorescence spectra were studied, and the absorption cross section was calculated by Judd-Ofelt (J-O) theory. The laser performance with different sample cuts of the crystal was investigated for the first time, and it was found that Nd:MgO:LT crystal with different cutting directions (a and c) exhibits different laser properties. By optimizing a partial reflectivity mirror in the laser experimental setting, a high continuous wave output power of 3.58 W was obtained at 1092 and 1076 nm with an optical-to-optical conversion efficiency of 22.78% and slope efficiency of 26.06%. The results indicate that Nd:MgO:LT crystal is a promising candidate for the manufacture of Nd3+ doped periodically poled MgO:LiTaO3 crystal (Nd:PPMgOLT), which should have considerable applications in self-frequency doubling and optical parametric oscillation laser devices.

Luminescent properties of Tb3+- doped TeO2-WO3-GeO2 glasses for green laser applications

NASA Astrophysics Data System (ADS)

Subrahmanyam, T.; Rama Gopal, K.; Padma Suvarna, R.; Jamalaiah, B. C.; Vijaya Kumar, M. V.

2018-06-01

Different concentrations of Tb3+ -doped oxyfluoro tellurite (TWGTb) glasses were prepared by conventional melt quenching technique and characterized for green laser applications. The Judd-Ofelt theory was applied to evaluate various spectroscopic and radiative parameters. The TWGTb glasses exhibit 5D3 → 7F5-3 and 5D4 → 7F6-0 transitions when excited at 316 nm radiation. The variation of intensity of 5D4 → 7F5 (Green) and 5D3 → 7F4 (Blue) transitions and the green to blue (IG/IB) intensity ratios were studied as a function of Tb3+ ions concentration. The laser characteristic parameters such as effective bandwidth (Δλeff), stimulated emission cross-section (σe), gain bandwidth (σe × Δλeff) and optical gain (σe × τR) were determined using the three phenomenological Judd-Ofelt intensity parameters. The fluorescence decay profiles of 5D4 metastable level exhibit single-exponential nature for all the samples. Based on the experimental results we suggest that the 1.0 mol% of Tb3+ -doped TWGTb glass could be a suitable laser host material to emit intense green luminescence at 545 nm.

Optical absorption and photoluminescence properties of Nd3+ doped mixed alkali phosphate glasses-spectroscopic investigations.

PubMed

Ratnakaram, Y C; Srihari, N V; Kumar, A Vijaya; Naidu, D Thirupathi; Chakradhar, R P S

2009-02-01

Spectroscopic investigations were performed on 68NH(4)H(2)PO(4).xLi(2)CO(3)(30-x)K(2)CO(3) and 68NH(4)H(2)PO(4).xNa(2)CO(3)(30-x)K(2)CO(3) (where x=5, 10, 15, 20 and 25) glasses containing 2 mol% Nd(2)O(3). Various spectroscopic parameters (Racah (E(1), E(2), E(3)), spin-orbit (xi(4f)) and configuration interaction (alpha)) are reported. Judd-Ofelt intensity parameters (Omega(2), Omega(4), Omega(6)) are calculated for Nd(3+) doped two mixed alkali phosphate glass matrices. From the magnitude of Judd-Ofelt parameters, covalency is studied as a function of x in the glass matrix. Using Judd-Ofelt intensity parameters, total radiative transition probabilities (A(T)), radiative lifetimes (tau(R)), branching ratios (beta) and integrated absorption cross sections (Sigma) have been computed for certain excited states of Nd(3+) in these mixed alkali phosphate glasses. Emission cross sections (sigma(P)) are calculated for the two transitions, (4)G(7/2)-->(4)I(11/2) and (4)G(7/2)-->(4)I(13/2) of Nd(3+) in these mixed alkali phosphate glasses. Optical band gaps (E(opt)) for direct and indirect transitions are reported.

Spectroscopic studies of Dy3 + ion doped tellurite glasses for solid state lasers and white LEDs

NASA Astrophysics Data System (ADS)

Himamaheswara Rao, V.; Syam Prasad, P.; Mohan Babu, M.; Venkateswara Rao, P.; Satyanarayana, T.; Luís F., Santos; Veeraiah, N.

2018-01-01

Rare earth ion Dy3 +-doped tellurite glasses were synthesised in the system of (75-x)TeO2-15Sb2O3-10WO3-xDy2O3 (TSWD glasses). XRD and FTIR characterizations were used to find the crystalline and structural properties. The intensities of the electronic transitions and the ligand environment around the Dy3 + ion were determined using the Judd-Ofelt (J-O) theory on the absorption spectra of the glasses. The measured luminescence spectra exhibit intense emissions at 574 and 484 nm along with less intense emissions around 662 and 751 nm. Various radiative properties of the 4F9/2 excited level of Dy3 + ion were calculated for the glasses. Decay profiles were measured to find the life times and quantum efficiencies. Yellow to blue intensity ratio (Y/B), CIE chromaticity coordinates and correlated color temperature (CCT) values are calculated using the emission spectra to evaluate the emitted light. The obtained results suggest the utility of the glasses for potential yellow laser and white LED's applications.

Optical absorption and photoluminescence properties of Er3+ doped mixed alkali borate glasses.

PubMed

Ratnakaram, Y C; Kumar, A Vijaya; Naidu, D Tirupathi; Rao, J L

2005-07-01

An investigations of the optical absorption and fluorescence spectra of 0.2 mol% Er2O3 in mixed alkali borate glasses of the type 67.8B2O3 x xLi2O(32-x)Na2O, 67.8B2O3 x xLi2O(32-x)K2O and 67.8B2O3 x xNa2O(32-x)K2O (where x = 8, 12, 16, 20 and 24) are presented. The glasses were obtained by quenching melts consisting of H3BO3, Li2CO3, Na2CO3, K2CO3 and Er2O3 (950-1100 degrees C, 1.5-2 h) between two brass plates. Spectroscopic parameters like Racah (E1, E2 and E3), spin-orbit (xi(4f)) and configuration interaction (alpha) parameters are deduced as function of x. Using Judd-Ofelt theory, Judd-Ofelt intensity parameters (omega2, omega4 and omega6) are obtained. Radiative and non-radiative transition rates (A(T) and W(MPR)), radiative lifetimes (tauR), branching ratios (beta) and integrated absorption cross-sections (sigma) have been computed for certain excited states of Er3+ in these mixed alkali borate glasses. Emission spectra have been studied for all the three Er3+ doped mixed alkali borate glasses. The present paper throws light on the trends observed in the intensity parameters, radiative lifetimes, branching ratios and emission cross-sections as a function of x in these borate glasses, keeping in view the effect of mixed alkalies in borate glasses.

Luminescence properties of Dy3+ doped lithium zinc borosilicate glasses for photonic applications.

PubMed

Jaidass, N; Krishna Moorthi, C; Mohan Babu, A; Reddi Babu, M

2018-03-01

Different concentrations of Dy 3+ ions doped lithium zinc borosilicate glasses of chemical composition (30-x) B 2 O 3 - 25 SiO 2 -10 Al 2 O 3 -30 LiF - 5 ZnO - x Dy 2 O 3 (x = 0, 0.1, 0.5, 1.0 and 2.0 mol%) were prepared by the melt quenching technique. The prepared glasses were investigated through X-ray diffraction, optical absorption, photoluminescence and decay measurements. Intensities of absorption bands expressed in terms of oscillator strengths (f) were used to determine the Judd-Ofelt (J-O) intensity parameters Ω λ (λ = 2, 4 and 6). The evaluated J-O parameters were used to determine the radiative parameters such as transition probabilities (A R ), total transition probability rate (A T ), radiative lifetime (τ R ) and branching ratios (β R ) for the excited 4 F 9/2 level of Dy 3+ ions. The chromaticity coordinates determined from the emission spectra were found to be located in the white light region of CIE chromaticity diagram.

The effect of La2O3 in Tm3+-doped germanate-tellurite glasses for ~2 μm emission

PubMed Central

Peng, Ya-Pei; Yuan, Xinqiang; Zhang, Junjie; Zhang, Long

2014-01-01

A germanate-tellurite glass (GeO2-TeO2-K2O-Nb2O5-La2O3) with thulium doping has been investigated for application as a laser material around 2.0 μm regions. Under the 808 nm laser diode pumped, intense 1.8 μm emission is obtained. Based on the absorption spectra, radiative properties are predicted using Judd-Ofelt theory. The maximum value of emission cross-section of Tm3+ around 1.8 μm can reach 1.46 × 10−20 cm2, which indicated that the germanate-tellurite glass may provide high gain as a good medium for efficient 1.8 μm laser system. PMID:24918516

∼2 μm emission properties and non-radiative processes of Tm{sup 3+} in germanate glass

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gao, Song; Liu, Xueqiang; Fan, Xiaokang

2014-11-07

In this paper, 80GeO{sub 2}-8Ga{sub 2}O{sub 3}-10BaO-2Nb{sub 2}O{sub 5}-6PbO (in mol%) glass samples with different Tm{sub 2}O{sub 3} concentrations (0, 0.5, 0.75, 1, 1.25, and 1.5 mol. %) were prepared by traditional melt-quenching method. According to the measurement of thermal properties of the host glass, the glass transition temperature is 596.7 °C and no crystallization peak is observed. Judd–Ofelt parameters Ω{sub t} (t = 2, 4, 6) and fluorescent lifetimes were obtained by Judd-Ofelt theory. The similar values of Judd–Ofelt parameters and the full-width at half-maximums of ∼1800 nm indicate the local environment of Tm{sup 3+} changes little with increment of Tm{sub 2}O{sub 3} concentrations.more » Maximum stimulated emission cross-section of ∼1800 nm is 6.22 × 10{sup −21} cm{sup 2} as calculated by Fuchtbauer–Ladenburg formula. Energy migration among Tm{sup 3+} ions was analyzed by the extended overlap integral method. The non-radiative transition rates between mainly energy levels of Tm{sup 3+} were calculated. Non-radiative transition rate of {sup 3}F{sub 4} energy level caused by OH was analyzed by rate equation and deduced by fitting the fluorescence decay curve.« less

R2O3 (R = La, Y) modified erbium activated germanate glasses for mid-infrared 2.7 μm laser materials

NASA Astrophysics Data System (ADS)

Cai, Muzhi; Zhou, Beier; Wang, Fengchao; Wei, Tao; Tian, Ying; Zhou, Jiajia; Xu, Shiqing; Zhang, Junjie

2015-08-01

Er3+ activated germanate glasses modified by La2O3 and Y2O3 with good thermal stability were prepared. 2.7 μm fluorescence was observed and corresponding radiative properties were investigated. A detailed discussion of J-O parameters has been carried out based on absorption spectra and Judd-Ofelt theory. The peak emission cross sections of La2O3 and Y2O3 modified germanate glass are (14.3 ± 0.10) × 10-21 cm2 and (15.4 ± 0.10) × 10-21 cm2, respectively. Non-radiative relaxation rate constants and energy transfer coefficients of 4I11/2 and 4I13/2 levels have been obtained and discussed to understand the 2.7 μm fluorescence behavior. Moreover, the energy transfer processes of 4I11/2 and 4I13/2 level were quantitatively analyzed according to Dexter’s theory and Inokuti-Hirayama model. The theoretical calculations are in good agreement with the observed 2.7 μm fluorescence phenomena. Results demonstrate that the Y2O3 modified germanate glass, which possesses more excellent spectroscopic properties than La2O3 modified germanate glass, might be an attractive candidate for mid-infrared laser.

Ho3+-doped strontium-aluminium-bismuth-borate glasses for green light emission.

PubMed

Rajesh, D; Dhamodhara Naidu, M; Ratnakaram, Y C; Balakrishna, A

2014-11-01

Strontium-aluminium-bismuth-borate glasses (SAlBiB) doped with different concentrations of Ho(3+) were prepared using conventional melt quenching technique and their structural and optical properties investigated. X-ray diffraction and scanning electron microscopy analysis were used to study the structural properties. Optical properties were studied by measuring the optical absorption and visible luminescence spectra. The Judd-Ofelt (J-O) theory was applied to evaluate J-O intensity parameters, Ω(λ) (λ = 2, 4 and 6). Using J-O intensity parameters, radiative properties such as spontaneous transition probabilities (A(R)), branching ratios (β(R)) and radiative lifetimes (τ(R)) were determined. From the emission spectra, a strong green emission nearly at 549 nm corresponding to the transition, (5)S2 ((5)F4)→(5)I(8) was observed. Emission peak positions (λ(P)), effective bandwidths (Δλ(eff)) and stimulated emission cross-sections (σ(p)) were calculated for the observed emission transitions, (5)F3 →(5)I(8), (5)S2((5)F4)→(5)I(8) and (5)F5 →(5)I(8) of Ho(3+) in all the glass matrices. Chromaticity color coordinates were calculated using the emission spectra. The experimental results suggest that SAlBiB glass matrix with 1.5 mol% of Ho(3+) has better emission properties. Copyright © 2014 John Wiley & Sons, Ltd.

Optical transitions of Er3+/Yb3+ codoped TeO2-WO3-Bi2O3 glass.

PubMed

Shen, Xiang; Nie, Qiuhua; Xu, Tiefeng; Gao, Yuan

2005-10-01

Optical absorption and emission properties of the Er3+/Yb3+ codoped TeO2-WO3-Bi2O3 (TWB) glass has been investigated. The transition probabilities, excited state lifetimes, and the branching ratios have been predicted for Er3+ based on the Judd-Ofelt theory. The broad 1.5 microm fluorescence was observed under 970 nm excitation, and its full width at half maximum (FWHM) is 77 nm. The emission cross-section is calculated using the McCumber theory, and the peak emission cross-section is 1.03 x 10(-21) cm2 at 1.531 microm. This value is much larger than those of the silicate and phosphate glasses. Efficient green and weak red upconversion luminescence from Er3+ centers in the glass sample was observed at room temperature, and the upconversion excitation processes have been analyzed.

Investigation of Tm3+/Yb3+ co-doped germanate-tellurite glasses for efficient 2 µm mid-infrared laser materials

NASA Astrophysics Data System (ADS)

Dou, Aoju; Shen, Lingling; Wang, Ning; Cai, Yangjian; Cai, Muzhi; Guo, Yanyan; Huang, Feifei; Tian, Ying; Xu, Shiqing; Zhang, Junjie

2018-05-01

The Tm3+/Yb3+ co-doped germanate-tellurite glasses with good thermal properties were prepared. Based on the absorption spectra and the Judd-Ofelt theory, the J-O intensity parameters (Ω t ), radiative transition probability (276.78 s- 1), fluorescence lifetime (3.89 ms), absorption and emission cross sections ({σ e} = 1.35 × 10- 20 cm2) were calculated. The 2 µm mid-infrared emission resulting from the 3F4→3H6 transition of Tm3+ sensitized by Yb3+ was observed pumped by 980 nm LD. Besides, the energy transfer mechanism between Yb3+ and Tm3+ was thoroughly discussed. The measured 2 µm emission lifetime of Tm3+/Yb3+ co-doped glass can reach as high as 2.38 ms. The above results showed that Tm3+/Yb3+ co-doping glass could be expected to be a promising material to achieve high efficient 2 µm lasing with a 980 nm LD pumping.

Spectroscopic studies of Dy3+ ion doped tellurite glasses for solid state lasers and white LEDs.

PubMed

V, Himamaheswara Rao; P, Syam Prasad; M, Mohan Babu; P, Venkateswara Rao; T, Satyanarayana; Luís F, Santos; N, Veeraiah

2018-01-05

Rare earth ion Dy 3+ -doped tellurite glasses were synthesised in the system of (75-x)TeO 2 -15Sb 2 O 3 -10WO 3 -xDy 2 O 3 (TSWD glasses). XRD and FTIR characterizations were used to find the crystalline and structural properties. The intensities of the electronic transitions and the ligand environment around the Dy 3+ ion were determined using the Judd-Ofelt (J-O) theory on the absorption spectra of the glasses. The measured luminescence spectra exhibit intense emissions at 574 and 484nm along with less intense emissions around 662 and 751nm. Various radiative properties of the 4 F 9/2 excited level of Dy 3+ ion were calculated for the glasses. Decay profiles were measured to find the life times and quantum efficiencies. Yellow to blue intensity ratio (Y/B), CIE chromaticity coordinates and correlated color temperature (CCT) values are calculated using the emission spectra to evaluate the emitted light. The obtained results suggest the utility of the glasses for potential yellow laser and white LED's applications. Copyright © 2017 Elsevier B.V. All rights reserved.

Fluorescence properties and energy transfer study of Er3+/Nd3+ doped fluorophosphate glass pumped at 800 and 980 nm for mid-infrared laser applications

NASA Astrophysics Data System (ADS)

Tian, Ying; Xu, Rongrong; Hu, Lili; Zhang, Junjie

2012-04-01

The fluorescence properties of 2.7 μm emission as well as near infrared emissions in Er3+/Nd3+ doped fluorophosphate glasses are investigated under 800 and 980 nm excitation. The fluorescence dynamics and energy transfer processes between Er and Nd ions in different pumping schemes are reported. Three Judd-Ofelt intensity parameters, energy transfer microparameters, and efficiency have been determined using the Judd-Ofelt and Förster-Dexter theories. The calculated energy transfer efficiency of the Er3+:4I13/2 level to the Nd3+:4I15/2 level is as high as 83.91%. The results indicate that Nd3+ may be an efficient sensitizer for Er3+ to obtain mid-infrared emission and the more suitable pumping scheme of 2.7 μm laser applications for Er3+/Nd3+ doped fluorophosphate glass is 980 nm excitation.

Spectroscopic properties of heavily Ho3+-doped barium yttrium fluoride crystals

NASA Astrophysics Data System (ADS)

Ji, En-Cai; Liu, Qiang; Nie, Ming-Ming; Luo, Hui; Hu, Yu-Xi; Guan, Zhou-Guo; Gong, Ma-Li

2015-09-01

The 30 at.% Ho: BaY2F8 crystals were grown by the Czochralski method, and their spectroscopic properties are analyzed systematically by standard Judd-Ofelt theory. The Judd-Ofelt intensity parameters are estimated to be Ω2 = 6.74 × 10-20 cm2, Ω4 = 1.20 × 10-20 cm2, and Ω6 = 0.66 × 10-20 cm2, and the fluorescence branching ratios and radiative lifetimes for a series of excited state manifolds are also determined. The emission cross sections with our measured infrared luminescence spectra, especially important for 4.1 μm, are calculated to be about 4.37 × 10-21 cm2. The crystal quality is preliminarily tested through a mid-infrared laser emission experiment. Project supported by the National Natural Science Foundation of China (Grant No. 61275146), the Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20120002110066), and the Special Program of the Co-construction with Beijing Municipal Government of China (Grant No. 20121000302).

Growth and spectroscopic properties of Tm3+:NaBi(MoO4)2 single crystal

NASA Astrophysics Data System (ADS)

Gusakova, N. V.; Mudryi, A. V.; Demesh, M. P.; Yasukevich, A. S.; Pavlyuk, A. A.; Kornienko, A. A.; Dunina, E. B.; Khodasevich, I. A.; Orlovich, V. A.; Kuleshov, N. V.

2018-06-01

In this work we report the spectroscopic properties of Tm3+:NaBi(MoO4)2 crystals with the dopant concentrations of 0.7 at.% and 3 at.%. The energy levels of the Tm3+ in the NaBi(MoO4)2 host were determined from polarized optical absorption and photoluminescence spectra measured at 77.4 K. Radiative properties of the crystals were calculated in context of Judd-Ofelt theory. Raman spectra of the crystal were studied. The concentration dependences of emission decay times of 3H4 and 3F4 levels were analyzed. The potential of the crystal for building tunable and ultrafast pulse lasers is shown on the base of cross sections and gain coefficient in the range of 1.9 μm.

Thermal and optical properties of Tm3+ doped tellurite glasses.

PubMed

Ozen, G; Demirata, B; Oveçoğlu, M L; Genç, A

2001-02-01

Ultraviolet, visible (UV/VIS) and differential thermal analysis (DTA) measurements were carried out in order to investigate the optical and thermal properties of various 0.5 mol.% Tm2O3 containing (1 - x)TeO2 + xLiCl glasses in molar ratio. The samples were prepared by fusing the mixture of their respective reagent grade powders in a platinum cricuble at 750 degrees C for 30 min. DTA curves taken in the 23-600 degrees C temperature range with a heating rate of 10 degrees C/min reveal a change in the value of the glass transition temperature, Tg, while melting was not observed for the glasses containing LiCl content less than 50 mol.%. These glasses were found to be moisture-resistant. However, the glasses with LiCl content higher than 50 mol.%, in which a melting peak was observed at Tc = 401 degrees C, were moisture-sensitive. Absorption measurements in the UV/VIS region of the glasses without Tm2O3 content show that the Urbach cutoff occurs at about 320 nm and, is relatively independent of the LiCl content. Six absorption bands were observed in the Tm2O3 doped glasses corresponding to the absorption of the 1G4, 3F2, 3F3 and 3F4, 3H5 and 3H4 levels from the 3H6 ground level of Tm3+ ions. The spectra also show that the integrated absorption cross-section of each band depends on the glass composition. Judd-Ofelt theory was used to determine the Judd-Ofelt parameters as well as the radiative transition probabilities for the metastable levels of Tm3+ ions in (0.3)LiCl + (0.7) TeO2: 0.01 Tm2O3 glass which is moisture-resistant.

Improvement of Er 3+ emissions in oxyfluoride glass ceramic nano-composite by thermal treatment

NASA Astrophysics Data System (ADS)

Chen, Daqin; Wang, Yuansheng; Yu, Yunlong; Ma, En

2006-05-01

In order to improve the 1.53 μm emission of Er 3+-doped oxyfluoride glass ceramic containing CaF 2 nano-crystals, series of samples with same Er 3+ doping lever thermal treated under different conditions were prepared. The UV-VIR-NIR absorption spectra, near-infrared and up-conversion emission spectra, and 4I13/2 decay curves were measured. Based on Judd-Ofelt theory, the radiative transition probability, fluorescence branching ratio and radiative decay time of various metastable transitions of precursor glass and glass ceramics were evaluated. With the increasing of heating temperature, the Judd-Ofelt intensity parameter Ω2 monotonously decreased from 4.39×10 -20 to 2.72×10 -20 cm 2; the emission lifetime and quantum efficiency significantly increased from 5.9 to 8.0 ms and 70% to 98%, respectively. The wavelength dependence of gain cross-sections of oxyfluoride glass and glass ceramics were computed to be relatively flat in the range of 1530-1565 nm for population inversion from 0.7 to 1.0.

Luminescence properties and molecular mechanics calculation of bis-β-diketonate Eu3+ complex/polymer hybrid fibers

NASA Astrophysics Data System (ADS)

Bai, Jinyuan; Gu, Huiquan; Hou, Yanjun; Wang, Shuhong

2018-05-01

Two series of bis-β-diketonate Eu3+ complex/polymer hybrid fibers, namely, Eu2(BTP)3(H2O)4/PMMA (Eu/PMMA) and Eu2(BTP)3(H2O)4/PVP (Eu/PVP) have been prepared by electrospinning technology (BTP = 1,3-bis(4,4,4-trifluoro-1,3-dioxobutyl)phenyl, PVP = poly (vinyl pyrrolidone) and PMMA = poly (methyl methacrylate)). The effect of complex Eu2(BTP)3(H2O)4 on the luminescence, thermal stability and morphology of composite fibers were studied by characterization techniques. The Judd-Ofelt theory was applied to this study for explaining the effect of the distribution of Eu2(BTP)3(H2O)4 and the mutual effect of the Eu2(BTP)3(H2O)4 coordination compound and neighboring chain segments of PMMA and PVP polymer matrix.

Spectroscopy and visible frequency upconversion in Er3+-Yb3+: TeO2-ZnO glass.

PubMed

Mohanty, Deepak Kumar; Rai, Vineet Kumar

2014-01-01

The UV-Vis-NIR absorption studies of the Er(3+)/Er(3+)-Yb(3+) doped/codoped TeO2-ZnO (TZO) glasses fabricated by the melting and quenching method has been performed. The spectroscopic radiative parameters viz. radiative transition probabilities, branching ratios and lifetimes have been determined from the absorption spectrum by using Judd-Ofelt theory. The near infrared (NIR) to visible frequency upconversion (UC) have been monitored by using an excitation of 976 nm wavelength radiation from a CW diode laser. The effect of codoping with Yb(3+) ions on the intensity of the UC emission bands from the Er(3+) ions throughout visible region has been studied. The mechanism responsible for the observed upconversion emissions in the prepared samples have been explained on the basis of excited state absorption and efficient energy transfer processes. Copyright © 2013 Elsevier B.V. All rights reserved.

Luminescence performance of Eu{sup 3+} doped lead free zinc phosphate glasses for red emission

DOE Office of Scientific and Technical Information (OSTI.GOV)

Prasad, V. Reddy; Babu, S.; Ratnakaram, Y. C., E-mail: ratnakaramsvu@gmail.com

2016-05-06

Luminescence performance of zinc phosphate glasses containing Eu{sup 3+} ion with the chemical compositions (60-x)NH{sub 4}H{sub 2}PO{sub 4}-20ZnO-10BaF{sub 2}-10NaF-x Eu{sub 2}O{sub 3} (where x = 0.2, 0.5, 1.0 and 1.5 mol%) has been studied. The Fourier Transform Infrared Spectroscopy (FT-IR) shows several vibrations bands. Luminescence spectra of these glasses exhibit characteristic emission of Eu{sup 3+} ion with an intense and most prominent red emission (614 nm) which is attributed to {sup 5}D{sub 0}→{sup 7}F{sub 2} transition. Judd-Ofelt (Ω{sub 2}, Ω{sub 4}) parameters have been evaluated from the luminescence intensity ratios of {sup 5}D{sub 0}→{sup 7}F{sub J} (where J = 2 and 4)more » to {sup 5}D{sub 0}→{sup 7}F{sub 1} transition as well as absorption spectra under different constraints. Using J-O parameters and excitation spectra, the radiative parameters are calculated for different Eu{sup 3+} doped glasses.« less

Spectroscopic properties of Sm3+ doped sodium-tellurite glasses: Judd-Ofelt analysis

NASA Astrophysics Data System (ADS)

Mawlud, Saman Q.; Ameen, Mudhafar M.; Sahar, Md. Rahim; Mahraz, Zahra Ashur Said; Ahmed, Kasim F.

2017-07-01

Modifying the optical response of rare earth doped inorganic glasses for diverse optical applications is the current challenge in materials science and technology. We report the enhancement of the visible emissions of the Sm3+ ions doped sodium-tellurite (TNS) glasses. The impacts of varying Sm3+ ions concentration on the spectroscopic properties of such glass samples are evaluated. Synthesized glass samples are characterized via emission and absorption measurements. The UV-Vis-NIR absorption spectra revealed nine absorption peaks which are assigned to the transitions from the ground level (6H5/2) to 6P3/2, 4I11/2, 6F11/2, 6F9/2, 6F7/2, 6F5/2, 6F3/2, 6H15/2 and 6F1/2 excited energy levels of Sm3+ ions. Emission spectra of the prepared glass under 404 nm excitation wavelength consisted of four bands centered at 561 nm, 598 nm, 643 nm and 704 nm which are originated from 4G5/2→6HJ (J = 5/2, 7/2, 9/2 and 11/2) transitions. The experimental oscillator strengths, fexp are calculated from the area under absorption bands. Using Judd-Ofelt theory and fit process of least square, the phenomenological intensity parameters Ωλ (λ = 2, 4, 6) are obtained. In order to evaluate potential applications of Sm3+ ions in telluride glasses, the spectroscopic parameters: radiative transition probability AR, branching ratio BR, radiative life time τr and stimulated emission cross section σλ for each band are calculated. These glass compositions could be a potential candidate for lasers.

Optical property investigations of polystyrene capped Ca{sub 2}P{sub 2}O{sub 7}:Dy{sup 3+} persistent phosphor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jain, Abhilasha, E-mail: abhilasha.vnit@gmail.com; Kumar, Ashwini; Dhoble, S.J

2015-10-15

Highlights: • Synthesis of polymer capped pyrophosphate phosphors by citrate gel method. • Radiative lifetime is calculated from parameters of Judd-Ofelt theory and ICP-AES. • Reaction mechanism is discussed leading to high photoluminescence efficiency. • PL emission spectrum reveals broad band emission suitable for solid state lighting. - Abstract: By virtue of enhanced photosensivity, good optical response and better thermal stability, organic–inorganic hybrid materials are contemplated as one of the alternatives for designing advanced optoelectronic devices and innovative photonic applications. A novel inorganic organic hybrid Ca{sub 2}P{sub 2}O{sub 7}:Dy{sup 3+} phosphor has been fabricated by Pechini method. The optical propertymore » of synthesized phosphor is successfully altered by the in corporation of polystyrene sulfonic acid as capping agent in the colloidal solution. The phase purity and the average particle size of the prepared phosphor were calculated from X-ray diffraction (XRD) employing Debye Scherrer method. The morphological and chemical investigations were carried out through scanning electron microscopy (SEM) and energy dispersive spectroscopy (EDS) analysis. The radiative transitions are explained on the basis of Judd-Ofelt theory and on the basis of derived parameters, the radiative lifetime of persistent hybrid Ca{sub 2}P{sub 2}O{sub 7}:Dy{sup 3+} phosphor is calculated as 5.33 ms. This paper explores the mechanism leading to high photoluminescence efficiency using organic capping additives. The photoluminescence (PL) graphs reveal broad band emission at 482 nm (blue) and 573 nm (yellow) corresponding to {sup 4}F{sub 9/2}-{sup 6}H{sub 15/2} and {sup 4}F{sub 9/2}-{sup 6}H{sub 13/2} transitions of Dy{sup 3+}, respectively. The Commission International De I-Eclairage (CIE) chromaticity co-ordinates were calculated from emission spectra and the values (x, y) were approaching to standard value of white emission. The synthesized pyrophosphate phosphors can thereby account in multiple potential applications including white light emitting diodes.« less

Emission analysis of RE3+ (RE = Sm, Dy):B2O3-TeO2-Li2O-AlF3 glasses.

PubMed

Raju, C Nageswara; Sailaja, S; Kumari, S Pavan; Dhoble, S J; Kumar, V Ramesh; Ramanaiah, M V; Reddy, B Sudhakar

2013-01-01

This article reports on the optical properties of 0.5% mol of Sm(3+), Dy(3+) ion-doped B2O3-TeO2-Li2O-AlF3 (LiAlFBT) glasses. The glass samples were characterized by optical absorption and emission spectra. Judd-Ofelt theory was applied to analyze the optical absorption spectra and calculate the intensity parameters and radiative properties of the emission transitions. The emission spectra of Sm(3+) and Dy(3+):LiAlFBT glasses showed a bright reddish-orange emission at 598 nm ((4)G5/2 → (6)H7/2) and an intense yellow emission at 574 nm ((4)F9/2 → (6)H13/2), respectively. Full width at half maximum (FWHM), stimulated emission cross section, gain bandwidth and optical gain values were also calculated to extend the applications of the Sm(3+) and Dy(3+):LiAlFBT glasses. Copyright © 2012 John Wiley & Sons, Ltd.

Spectral properties of Er3+/Yb3+ codoped tungsten-tellurite glasses.

PubMed

Shen, Xiang; Nie, QiuHua; Xu, TieFeng; Gao, Yuan

2005-07-01

The spectral properties of Er3+/Yb3+ codoped tungsten-tellurite (WT) glasses have been investigated. The measured absorption spectra are analyzed by Judd-Ofelt theory. The compositional change of intensity parameter omega2 is attributed to the change in the covalency between the Er3+ and oxygen ions, the asymmetry in the local structures around the Er3+ ions can be neglected. The lifetimes of 4I(13/2) level of Er3+ in WT glasses are measured and comparable with other TeO2-based glasses. The stimulated emission cross-section is calculated based on McCumber theory. The fluorescence full width at half maximum (FWHM) and the emission cross-section (sigma(peak)) of the 4I(13/2) --> 4I(15/2) transition of Er3+ in different glass hosts have been compared. The suitability of such WT glasses as host materials for 1.5 microm broadband amplification is discussed.

Broadband ∼3 μm mid-infrared emission in Dy3+/Yb3+ co-doped germanate glasses

NASA Astrophysics Data System (ADS)

Shen, Lingling; Wang, Ning; Dou, Aoju; Cai, Yangjian; Tian, Ying; Huang, Feifei; Xu, Shiqing; Zhang, Junjie

2018-01-01

The Dy3+/Yb3+ co-doped germanate glasses with good thermal stability have been prepared by the conventional melt quenching method. The J-O intensity parameters and radiative properties such as spontaneous transition probilities (Arad), fluorescence branching ratios (β) and radiative lifetimes (τrad) were investigated according to the absorption spectrum based on Judd-Ofelt theory. An intense emission around ∼3 μm with the FWHM reaching to 322 nm was obtained in present glasses excited by 980 nm LD. The high spontaneous transition probability (63.94 s-1), large emission cross section (6.0 × 10-21 cm2) and superior gain performance corresponding to the Dy3+: 6H13/2 → 6H15/2 transition were obtained. Moreover, the energy transfer mechanism was analyzed qualitatively, and it was found that the energy transfer from Yb3+: 2F5/2 to Dy3+: 6H5/2 level could be quite efficient. Hence, the results indicated that the prepared Dy3+/Yb3+ co-doped germanate glass could be a potential candidate for ∼3 μm mid-infrared solid state lasers.

Spectroscopy of Tb3+ ions in monoclinic KLu(WO4)2 crystal application of an intermediate configuration interaction theory

NASA Astrophysics Data System (ADS)

Loiko, Pavel; Volokitina, Anna; Mateos, Xavier; Dunina, Elena; Kornienko, Alexey; Vilejshikova, Elena; Aguiló, Magdalena; Díaz, Francesc

2018-04-01

The spectroscopic properties of Tb3+ ions in monoclinic KLu(WO4)2 double tungstate crystal are studied with polarized light. The absorption spectra in the visible, near- and mid-IR including the transitions to all lower-lying 7FJ (J = 0 … 5) excited states are measured. The maximum absorption cross-section for the 7F6 → 5D4 transition is 3.42 × 10-21 cm2 at 486.7 nm for light polarization E || Nm. The transition probabilities for Tb3+ ions are calculated within the Judd-Ofelt theory modified for the case of an intermediate configuration interaction (ICI). The radiative lifetime of the 5D4 state is 450 μs and the luminescence quantum yield is >90%. The polarized stimulated-emission cross-section spectra for all 5D4 → 7FJ (J = 0 … 6) emission channels are evaluated. The maximum σSE is 11.4 × 10-21 cm2 at 549.4 nm (for E || Nm). Tb3+:KLu(WO4)2 features high transition cross-sections for polarized light being promising for color-tunable visible lasers and imaging.

Optical characterization of Nd (3+):AgBr.

PubMed

Bunimovich, D; Nagli, L; Katzir, A

1997-10-20

The luminescence of silver bromide crystals, doped with neodymium, was investigated over the visible and near-infrared spectral ranges. The emission, excitation, and absorption spectra were measured over a broad temperature range. The absolute luminescence quantum yield was estimated by comparing the luminescence with that of a neodymium-doped phosphate glass, for which the manufacturer gives a value of 0.4. The Judd-Ofelt analysis was applied to both materials, and transition rates, branching ratios, and quantum efficiencies were calculated for all the observed bands. Good agreement was obtained between theory and experiment.

Spectroscopic and energy transfer studies of Er3+ ions in B2O3-TeO2-MgO-ZnO glasses

NASA Astrophysics Data System (ADS)

Vijayakumar, M.; Arunkumar, S.; Maheshvaran, K.; Marimuthu, K.

2016-05-01

Composition dependent spectroscopic behavior of Er3+ doped telluroborate glasses were prepared and the energy transfer mechanism in Er3+ ions were investigated for 1.532 µm amplification. The emission cross-section and gain coefficient for 4I13/2→4I15/2 level of Er3+ ions have been analysed through the Judd-Ofelt and McCumber theory. The excited state decay curves were measured and the effect of TeO2 on the lifetime for 4I13/2→4I15/2 level of Er3+ ions has been associated with the various energy transfer mechanism. Further the interaction between Er3+ and OH- were investigated and it was confirmed that the OH free radicals in the prepared glasses are dominant quenching center through the non-radiative relaxation that causes the quenching of 1.532 µm amplification. The non-radiative rate through the OH content were calculated and compared with the reported Er3+ doped glasses.

Effect of PbO on the spectral and thermo-optical properties of Nd3+-doped phosphate laser glass

NASA Astrophysics Data System (ADS)

Yin, Qianwen; Kang, Shuai; Wang, Xue; Li, Shunguang; He, Dongbing; Hu, Lili

2017-04-01

Nd3+-doped P2O5-K2O-Al2O3-BaO-PbO phosphate glasses with various PbO/BaO ratios were synthesized using the melt quenching technique. Raman, absorption, and emission spectra were measured to investigate the effects of PbO/BaO ratios on the structures and spectroscopic properties of the glasses. The emission cross-sections of the Nd3+-doped phosphate glasses were calculated using the Judd-Ofelt theory, and were found to increase from 4.37 × 10-20 to 4.50 × 10-20 cm2 as the PbO/BaO ratio increased. In addition, thermo-optical properties were measured using an interferometric technique. The thermo-optical coefficients, which were -1.49 × 10-6, -1.65 × 10-6, and -1.64 × 10-6 K-1, respectively, were all largely negative values. The thermal expansion coefficients of the three glass samples varied within a small range. The results showed that increasing the PbO/BaO ratio of phosphate glasses can improve the laser properties while maintaining their good thermo-optical properties.

Judd-Ofelt Analysis of Dy3+-Activated Aluminosilicate Glasses Prepared by Sol-Gel Method

NASA Astrophysics Data System (ADS)

Sengthong, Buonyavong; Van Tuyen, Ho; An, Nguyen Thi Thai; Van Do, Phan; Hai, Nguyen Thi Quy; Chau, Pham Thi Minh; Quang, Vu Xuan

2018-04-01

Aluminosilicate (AS) glasses doped with different Dy3+ concentrations were synthesized via sol-gel method. Absorption, photoluminescence spectra and lifetime of this material have been studied. From analytical results of absorption spectra, the Judd-Ofelt (JO) parameters of prepared samples have been determined. These JO parameters combined with photoluminescence spectra have been used to evaluate transition probabilities ( A R), branching ratios ( β) and the calculated oscillator strengths of AS:Dy3+ glasses. The radiative branching ratio of 4F9/2 → 6H13/2 transition has a minimum value at 62.2% for β R which predicts that this transition in AS:Dy3+ glasses can give rise to lasing action. JO parameters show that the Ω2 increases with the increasing of Dy3+ ion concentration due to the increased polarizability of the average coordination medium and decreased average symmetry.

Thermal stability and Judd-Ofelt analysis of optical properties of Sm3+-doped sodium tellurite glasses

NASA Astrophysics Data System (ADS)

Mawlud, Saman Q.; Ameena, Mudhafar M.; Sahar, Md. Rahim; Mahraz, Zahra A. Said; Ahmed, Kasim Fawzy

2017-09-01

Series of glasses based on (70-x) TeO2 - 20Na2O - xSm2O3 (x=0, 0.3, 0.6, 1, 1.2, 1.5 mol%) have been prepared using melt-quenching technique. The nature of the glass has been confirmed using X-ray diffraction; it is found that the glass samples are amorphous in nature. The thermal stability of the glass has been determined by means of Differential Thermal Analysis (DTA). From the DTA curve, the glass transition temperature (Tg), crystallization temperature (Tc) and melting temperature (Tm) have been identified and thermal stability is also calculated. The absorption properties of these samples are obtained by using UV-Visible-NIR spectrometer, the recorded absorption spectra exhibit nine absorption transition bands peaks corresponding to the transitions from ground level 6H5/2→6P3/2, 4I11/2, 6F11/2, 6F9/2, 6F7/2, 6F5/2, 6F3/2, 6H15/2 and 6F1/2. The emission characteristic of this glass is characterized using Photoluminescence (PL) spectroscopy at excited wavelength 404 nm, the emission spectra consisted of four emission bands at 561.95 nm, 598.69 nm, 643.77 nm and 704.56 nm which were assigned as a transition 4G5/2→6H5/2, 6H7/2, 6H9/2 and 6H11/2 respectively. From f-f intensity model the experimental oscillator strengths, fexp and theoretical oscillator strength fcal were calculated. Using Judd-Ofelt theory and fit process of least square, the phenomenological intensity parameters Ωλ (λ=2,4,6) were obtained, In order to evaluate potential applications of Sm3+ ions in telluride glasses, the spectroscopic parameters: transition probability AR, branching ratio Br, radiative life time τr, emission pick cross section σλ for each band were calculated. The comparative studies with other Sm3+ doped different glasses showed that present glasses could be a potential candidate for lasers.

Photoluminescence varied by selective excitation in BiGdWO6:Eu3+ phosphor

NASA Astrophysics Data System (ADS)

Pavani, K.; Graça, M. P. F.; Kumar, J. Suresh; Neves, A. J.

2017-12-01

Eu3+ doped bismuth gadolinium tungstate (BGW), a simplest member of Aurivillius family of layered perovskites, was synthesized by solid-state reaction method. Structural characterisation has been performed by X-Ray diffraction (XRD), Raman spectroscopy, Fourier Transform Infrared spectroscopy (FTIR) and scanning electron microscopy (SEM). Band gap of the host matrix has been calculated using reflectance and absorption spectra. Three different mechanisms were found to explain the excitation of Eu3+ ions and are described in detail. Photoluminescence (PL) spectra of the BGW phosphor doped with Eu3+ ions consist of major emission lines associated with 5D0 → 7FJ (J = 0, 1, 2, 3 and 4) of Eu3+ ion. Site selective PL excitation and emission indicates that Eu3+ ions doped in BiGdWO6 are sensitive to the excitation wavelength without change in the structure. Change in emission spectra were observed when the excitation wavelength was changed. Judd-Ofelt (J-O) parameters were determined from the indirect method to interpret the interactions between the host and dopant ions along with detailed analysis of lifetime measurements.

Thermal, spectroscopic and laser properties of Nd3+ in gadolinium scandium gallium garnet crystal produced by optical floating zone method

NASA Astrophysics Data System (ADS)

Tian, Li; Wang, Shuxian; Wu, Kui; Wang, Baolin; Yu, Haohai; Zhang, Huaijin; Cai, Huaqiang; Huang, Hui

2013-12-01

A neodymium-doped gadolinium scandium gallium garnet (Nd:GSGG) single crystal with dimensions of Φ 5 × 20 mm2 has been grown by means of optical floating zone (OFZ). X-ray powder diffraction (XRPD) result shows that the as-grown Nd:GSGG crystal possesses a cubic structure with space group Ia3d and a cell parameter of a = 1.2561 nm. Effective elemental segregation coefficients of the Nd:GSGG as-grown crystal were calculated by using X-ray fluorescence (XRF). The thermal properties of the Nd:GSGG crystal were systematically studied by measuring the specific heat, thermal expansion and thermal diffusion coefficient, and the thermal conductivity of this crystal was calculated. The absorption and luminescence spectra of Nd:GSGG were measured at room temperature (RT). By using the Judd-Ofelt (J-O) theory, the theoretical radiative lifetime was calculated and compared with the experimental result. Continuous wave (CW) laser performance was achieved with the Nd:GSGG at the wavelength of 1062 nm when it was pumped by a laser diode (LD). A maximum output power of 0.792 W at 1062 nm was obtained with a slope efficiency of 11.89% under a pump power of 7.36 W, and an optical-optical conversion efficiency of 11.72%.

Growth and spectroscopic properties of Sm3+:KY(WO4)2 crystal

NASA Astrophysics Data System (ADS)

Demesh, M. P.; Dernovich, O. P.; Gusakova, N. V.; Yasukevich, A. S.; Kornienko, A. A.; Dunina, E. B.; Fomicheva, L. A.; Pavlyuk, A. A.; Kuleshov, N. V.

2018-01-01

A Sm3+:KY(WO4)2 crystal was grown by the modified Czochralski technique. Polarized absorption and fluorescence spectra, as well as a fluorescence decay curve, were recorded at room temperature. Radiative properties such as emission probabilities, branching ratios and radiative lifetimes were investigated within the framework of the Judd-Ofelt theory as well as the theory of f-f transition intensities which takes into account the influence of the excited configurations. Emission cross section spectra were determined. 4G5/2 fluorescence decay was analyzed within the framework of the Inokuti-Hirayama model. The spectroscopic properties of Sm:KYW crystal were compared with those of other Sm3+-doped materials.

Investigation of luminescence and laser transition of Dy3+ ion in P2O5sbnd PbOsbnd Bi2O3sbnd R2O3 (R = Al, Ga, In) glasses

NASA Astrophysics Data System (ADS)

Ram, G. Chinna; Narendrudu, T.; Suresh, S.; Kumar, A. Suneel; Rao, M. V. Sambasiva; Kumar, V. Ravi; Rao, D. Krishna

2017-04-01

P2O5sbnd PbOsbnd Bi2O3sbnd R2O3 (R = Al, Ga, In) glasses doped with Dy2O3 were prepared by melt quenching technique. The prepared glasses were characterized by XRD, optical absorption, FTIR, luminescence studies. Judd-Ofelt parameters have been evaluated for three glass systems from optical absorption spectra and in turn radiative parameters for excited luminescent levels of Dy3+ ion are also calculated. Emission cross section and branching ratio values are observed to high for 6H13/2 level for Dy3+ ion. The yellow to blue intensity ratios and CIE chromaticity coordinates were calculated. Decay curves exhibit non exponential behavior. Quantum efficiency of prepared glasses was measured by using radiative and calculated life times. IR studies, J-O parameters and Y/B ratio values indicate that more asymmetry around Dy3+ ions in Ga2O3 mixed glass was observed. Chromaticity coordinates lie near ideal white light region. These coordinates and CCT values have revealed that all the prepared glasses emit quality white light especially the glasses mixed with Ga2O3 are suitable for development of white LEDs.

Spectroscopic properties of Er3+-doped fluorotellurite glasses containing various modifiers

NASA Astrophysics Data System (ADS)

Burtan-Gwizdała, Bożena; Reben, Manuela; Cisowski, Jan; Grelowska, Iwona; Yousef, El Sayed; Algarni, Hamed; Lisiecki, Radosław; Nosidlak, Natalia

2017-11-01

We have investigated the optical and spectroscopic properties of new Er3+-doped fluorotellurite glasses with the basic molar composition 75%TeO2-10%P2O5-10%ZnO-5%PbF2, modified by replacing 5%TeO2 by four various metal oxides, namely MgO, PbO, SrO and CdO. The ellipsometric data have provided a Sellmeier-type dispersion relation of the refractive index of the investigated glasses. The optical absorption edge has been described within the Urbach approach, while the absorption and fluorescence spectra have been analyzed in terms of the standard Judd-Ofelt theory along with the photoluminescence decay of the 4I13/2 and 4S3/2 levels of the Er3+ ion. The absorption and emission spectra of the 4I15/2 ↔ 4I13/2 infrared transition have been analyzed within the McCumber theory to yield the peak emission cross-section and figure of merit (FOM) for the amplifier gain. It appears that the glass containing MgO as a modifier is characterized by the largest FOM suggesting that the fluorotellurite matrix with this oxide can be a good novel host for Er3+ ion doping. Finally, we propose a new simple method to calculate the mean transition energy of the McCumber approach as the arithmetic average of the barycenter wavenumbers of absorption and emission spectra.

Efficient green luminescence of terbium oxalate crystals: A case study with Judd-Ofelt theory and single crystal structure analysis and the effect of dehydration on luminescence

NASA Astrophysics Data System (ADS)

Alexander, Dinu; Joy, Monu; Thomas, Kukku; Sisira, S.; Biju, P. R.; Unnikrishnan, N. V.; Sudarsanakumar, C.; Ittyachen, M. A.; Joseph, Cyriac

2018-06-01

Design and synthesis of Lanthanide based metal organic framework is a frontier area of research owing to their structural diversity enabling specific applications. The luminescence properties of rare earths, tuned by the structural features of Ln-MOFs are investigated extensively. Rare earth oxalates which can be synthesized in a facile method, ensuring the structural features of MOFs with excellent photoluminescence characteristics deserves much attention. This work is the first time report on the single crystal structure and Judd-Ofelt (JO) theoretical analysis - their correlation with the intense and sharp green luminescence of Terbium oxalate crystals. The intense green luminescence observed for Terbium oxalate crystals for a wide range of excitation from DUV to visible region despite the luminescence limiting factors are discussed. The absence of concentration quenching and lifting up of forbidden nature of f-f transitions, allowing direct excitation of Terbium ions is analysed with the help of JO theory and single crystal structure analysis. The JO analysis predicted the asymmetry of Terbium sites, allowing the electric dipole transitions and from the JO intensity parameters, promising spectroscopic parameters - emission cross section, branching ratio, gain band width and gain coefficient of the material were calculated. The single crystal structure analysis revealed the asymmetry of Tb sites and structure of Terbium oxalate is formed by the hydrogen bonded stacking of overlapped six Terbium membered rings connected by the oxalate ligands. The molecularly thick layers thus formed on the crystal surface are imaged by the atomic force microscopy. The presence of water channels in the structure and the effect of lattice water molecules on the luminescence intensity are also investigated.

Mid-infrared emission and Judd-Ofelt analysis of Dy3+-doped infrared Ga-Sb-S and Ga-Sb-S-PbI2 chalcohalide glasses

NASA Astrophysics Data System (ADS)

Guo, Jixiao; Jiao, Qing; He, Xiaolong; Guo, Hansong; Tong, Jianghao; Zhang, Zhihang; Jiang, Fuchao; Wang, Guoxiang

2018-03-01

Dy3+-doped Ga-Sb-S and Ga-Sb-S-PbI2 chalcohalide glasses were prepared by traditional melt quenching method. The effect of halide PbI2 on the physical and optical properties of Dy3+ ions was investigated. The density and ionic concentration of the host sample increased with the introduction of PbI2 halides, whereas the refractive index at 1.55 μm decreased. The Judd-Ofelt parameters showed that Ω2 increased in PbI2-modified glass, whereas the Ω6 value showed the opposite tendency. Infrared emission spectrum also showed that the intensity increased with PbI2 addition, and considerable enhancement at 2.8 μm was observed in the mid-infrared region. The halide PbI2 promoted the reduction of phonon energy of the host and the improvement of the laser pump efficiency, which led to the construction of optimized infrared glass materials for optical applications.

Optical spectroscopy and magnetic behaviour of Sm3+ and Eu3+ cations in Li6Eu1-xSmx(BO3)3 solid solution

NASA Astrophysics Data System (ADS)

Belhoucif, Rekia; Velázquez, Matias; Plantevin, Olivier; Aschehoug, Patrick; Goldner, Philippe; Christian, George

2017-11-01

A new borate solid solution series of powders, Li6Eu1-xSmx(BO3)3 (LSEBx, x = 0.35, 0.5, 0.6, 1), were synthesized by solid-state reaction, characterized and their luminescent properties were investigated. The absorption spectra indicate that absorption takes place mainly from the Sm3+6H5/2 ground state, with a strong band at 405 nm. The photoluminescence spectra reveal that the Eu3+ red emission intensity strongly depends on the Sm3+ content x. Judd-Ofelt theory was applied to experimental data for the quantitative determination of phenomenological parameters Ωi (i = 2, 4, 6) Judd Ofelt parameters, radiative transition rates and emission quantum efficiency. Owing to the energy transfer from Sm3+ to Eu3+ the intense red light detected at 613 nm at room temperature under UV or blue light excitation, was improved by ∼35% as compared with Sm3+-free samples. This energy transfer was confirmed by faster decay times of Sm3+ as energy donors. Moreover, the energy transfer between Sm3+ and Eu3+ is unidirectional and irreversible, implying that the energy transfer wastage between Sm3+ and Eu3+ is very low. Magnetic susceptibility (χ) measurements of LSEBx were carried out in the temperature range 2-320 K and are used to compare calculated and experimental energy levels.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fares, Hssen; Férid, Mokhtar; Elhouichet, Habib, E-mail: habib.elhouichet@fst.rnu.tn

Tellurite glasses doped Er³⁺ ions and containing Silver nanoparticles (Ag NPs) are prepared using melt quenching technique. The nucleation and growth of Ag NPs were controlled by a thermal annealing process. The X-ray diffraction pattern shows no sharp peak indicating an amorphous nature of the glasses. The presence of Ag NPs is confirmed from transmission electron microscopy micrograph. Absorption spectra show typical surface plasmon resonance (SPR) band of Ag NPs within the 510–550 nm range in addition to the distinctive absorption peaks of Er³⁺ ions. The Judd-Ofelt (J-O) intensity parameters, oscillator strengths, spontaneous transition probabilities, branching ratios, and radiative lifetimesmore » were successfully calculated based on the experimental absorption spectrum and the J-O theory. It was found that the presence of silver NPs nucleated and grown during the heat annealing process improves both of the photoluminescence (PL) intensity and the PL lifetime relative to the ⁴I 13/2 → ⁴I 15/2 transition. Optimum PL enhancement was obtained after 10 h of heat-treatment. Such enhancements are mainly attributed to the strong local electric field induced by SPR of silver NPs and also to energy transfer from the surface of silver NPs to Er³⁺ ions, whereas the quenching is ascribed to the energy transfer from Er³⁺ ions to silver NPs. Using the Mc Cumber method, absorption cross-section, calculated emission cross-section, and gain cross-section for the ⁴I 13/2 → ⁴I 15/2 transition were determined and compared for the doped and co-doped glasses. The present results indicate that the glass heat-treated for 10 h has good prospect as a gain medium applied for 1.53 μm band broad and high-gain erbium-doped fiber amplifiers.« less

Spectroscopic study of Pr3+ ions doped Zinc Lead Tungsten Tellurite glasses for visible photonic device applications

NASA Astrophysics Data System (ADS)

Sharma, Ritu; Rao, A. S.; Deopa, Nisha; Venkateswarlu, M.; Jayasimhadri, M.; Haranath, D.; Prakash, G. Vijaya

2018-04-01

Zinc Lead Tungsten Tellurite (ZnPbWTe) glasses doped with different Pr3+ ion concentrations having the composition 5ZnO + 15PbO + 20WO3 + (60-x)TeO2 + xPr6O11 (where x = 0.5, 1, 1.5, 2.0 and 2.5 mol%) were prepared by using sudden quenching technique and characterized to understand their visible emission characteristic features using spectroscopic techniques such as absorption, excitation and emission. The Judd-Ofelt (J-O) theory has been applied to the absorption spectral features with an aim to evaluate various radiative properties for the prominent fluorescent levels of Pr3+ions in the as-prepared glasses. The emission spectra recorded for the as-prepared glasses under 468 nm excitation show three prominent emission transitions 3P0→3H6, 3P0→3F2 and 3P1→3F4, of which 3P0→3F2 observed in visible red region (648 nm), is relatively more intense. The intensity of 3P0→3F2 emission transition in the titled glasses increases up to 1mol% of Pr3+ ions and beyond concentration quenching is observed. Branching ratios (βR) and emission cross-sections (σse) were estimated for 3P0→3F2 transition to understand the luminescence efficiency in visible red region (648 nm). The CIE chromaticity coordinates were also evaluated in order to understand the suitability of these glasses for visible red luminescence devices. From the emission cross-sections, quantum efficiency and CIE coordinates, it was concluded that 1mol% of Pr3+ ions in ZnPbWTe glasses are quite suitable for preparing visible reddish orange luminescent devices.

Growth, spectroscopy and continuous-wave laser performance of Nd3+:LiLu0.65Y0.35F4 crystal

NASA Astrophysics Data System (ADS)

Demesh, M. P.; Kurilchik, S. V.; Gusakova, N. V.; Yasukevich, A. S.; Kisel, V. E.; Nizamutdinov, A. S.; Marisov, M. M.; Aglyamov, R. D.; Korableva, S. L.; Naumov, A. K.; Semashko, V. V.; Kuleshov, N. V.

2018-04-01

A mixed fluoride crystal of LiLu0.65Y0.35F4 doped with Nd3+ ions was grown by the Bridgman-Stockbarger method. Polarized absorption and luminescence spectra as well as luminescence lifetime were measured at room temperature. Emission probabilities, branching ratios and radiative lifetime were studied within the Judd-Ofelt theory and the emission cross section spectra were calculated. Efficient continuous wave laser operation was demonstrated with the crystal. A maximum output power of 7.7 W and slope efficiency of 60% were achieved at 1047 nm for the TEM00 mode.

Spectroscopic and energy transfer studies of Er{sup 3+} ions in B{sub 2}O{sub 3}–TeO{sub 2}–MgO–ZnO glasses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vijayakumar, M.; Arunkumar, S.; Marimuthu, K., E-mail: mari-ram2000@yahoo.com

2016-05-23

Composition dependent spectroscopic behavior of Er{sup 3+} doped telluroborate glasses were prepared and the energy transfer mechanism in Er{sup 3+} ions were investigated for 1.532 µm amplification. The emission cross-section and gain coefficient for {sup 4}I{sub 13/2}→{sup 4}I{sub 15/2} level of Er{sup 3+} ions have been analysed through the Judd-Ofelt and McCumber theory. The excited state decay curves were measured and the effect of TeO{sub 2} on the lifetime for {sup 4}I{sub 13/2}→{sup 4}I{sub 15/2} level of Er{sup 3+} ions has been associated with the various energy transfer mechanism. Further the interaction between Er{sup 3+} and OH{sup −} were investigatedmore » and it was confirmed that the OH free radicals in the prepared glasses are dominant quenching center through the non-radiative relaxation that causes the quenching of 1.532 µm amplification. The non-radiative rate through the OH content were calculated and compared with the reported Er{sup 3+} doped glasses.« less

Nd3+-doped TeO2-PbF2-AlF3 glasses for laser applications

NASA Astrophysics Data System (ADS)

Lalla, E. A.; Rodríguez-Mendoza, U. R.; Lozano-Gorrín, A. D.; Sanz-Arranz, A.; Rull, F.; Lavín, V.

2016-01-01

A study of the optical properties of Nd3+ ion in TeO2-PbF2-AlF3 glasses has been carried out for different Nd3+ concentrations. Based on the Judd-Ofelt theory, intensity parameters and radiative properties were determined from the absorption spectra. Focusing on the suitability of this host for laser applications, the spectroscopic quality factor χ was obtained with a value of 1.07, a value of the order of other compositions proposed as laser hosts. For the most intense emission corresponding with the 4F3/2 → 4I11/2 transition (1.06 μm), the absorption and emission and have been calculated with values of 1.20 × 10-20 cm2, 2.08 × 10-20 cm2. A positive value for the gain cross-sections has been found for a population inversion factor γ of 0.4 in the spectral range from 1060 to 1110 nm. All these results suggest the potentially use of this system as a laser host.

Antimony oxide based glasses, novel laser materials

NASA Astrophysics Data System (ADS)

Ouannes, Karima; Lebbou, Kheirreddine; Walsh, Brian M.; Poulain, Marcel; Alombert-Goget, Guillaume; Guyot, Yannick

2017-03-01

Glasses based on Sb2O3 make one of the major classes of heavy metal oxide glasses. This paper concerns two antimonite glasses, 88Sb2O3-10Na2O-2Bi2O3 (SNB2) and 60Sb2O3-20WO3-19Na2O-1Bi2O3 (SWNB1), doped with 0.25 mol% Er2O3. Bulk samples have been prepared and their absorption and fluorescence spectra have been recorded. Differential scanning calorimeter (DSC) measurements emphasize a thermal stability range ΔT > 100 °C that expresses a good stability against devitrification. Both FTIR and Raman spectra provide information on the structural organization of the glasses. The maximum phonon energies are 700 cm-1 and 920 cm-1 for SNB2 and SWNB1 glasses, respectively. The spectroscopic analysis of the absorption and emission properties of the Er3+ ions in the SNB2 and SWNB1 glasses has been performed. The Judd-Ofelt theory has been applied to interpret the local environment of the Er3+ ion site and covalency of the Ersbnd O bond, but also to determine the radiative lifetime (τr) for 4I13/2 → 4I15/2 emission transition. The emission cross-sections for the 4I13/2 → 4I15/2 transition (1528 nm) were calculated using McCumber and Füchtbauer-Ladenburg theories. We discuss the potential application of these glasses.

Local symmetric distortion boosted photon up-conversion and thermometric sensitivity in lanthanum oxide nanospheres.

PubMed

Suo, Hao; Zhao, Xiaoqi; Zhang, Zhiyu; Shi, Rui; Wu, Yanfang; Xiang, Jinmeng; Guo, Chongfeng

2018-05-17

It is essential to simultaneously boost the luminescence intensity and thermometric sensitivity of up-converted optical thermometers towards potential biomedical sensing applications. Herein, the effects of local site symmetry on the up-conversion (UC) emission and thermal sensing ability in trigonal-phased La2O3:Er3+/Yb3+ nanospheres were qualitatively explored using cubic-phased Lu2O3 and Y2O3 with a similar shape and phonon energy as contrasts. Under 980 nm light excitation, much stronger UC emissions were detected in La2O3 samples than that in cubic Lu2O3 and Y2O3 samples, and the possible mechanisms were elaborately proposed using Eu3+ as a luminescent probe. Thermo-responsive emission intensity from 2H11/2/4S3/2 levels was monitored to evaluate the absolute sensitivity of three samples, which strongly depends on the dopant-induced local site symmetric distortions according to the Judd-Ofelt theory. The potentiality of La2O3:Er3+/Yb3+ for sub-tissue thermometry was also validated by ex vivo experiments. Results open a promising avenue for realizing highly sensitive thermometry with a large signal-to-noise ratio in sub-tissues via finely tailoring the local site symmetry.

Optical study of Tm-doped solid solution (Sc0.5Y0.5)2SiO5 crystal

NASA Astrophysics Data System (ADS)

Shi, Jiaojiao; Liu, Bin; Zheng, Lihe; Wang, Qingguo; Tang, Huili; Liu, Junfang; Su, Liangbi; Wu, Feng; Zhao, Hengyu; He, Nuotian; Li, Na; Li, Qiu; Guo, Chao; Xu, Jun; Yang, Kejian; Xu, Xiaodong; Ryba-Romanowski, Witold; Lisiecki, Radosław; Solarz, Piotr

2018-04-01

Tm-doped (Sc0.5Y0.5)2SiO5 (SYSO) crystals were grown by Czochralski method. The UV-VIR-NIR absorption spectra and the near-infrared emission spectra were measured and analysed by the Judd-Ofelt approach. Temperature influence on both absorption and emission spectra has been determined from the data recorded at room temperature and 10 K. It has been found that the structural disorder resulting from dissimilar ionic radii of Sc3+ and Y3+ in the solid solution (Sc0.5Y0.5)2SiO5 crystal brings about a strong inhomogeneous broadening of Tm3+ ions spectra. However, it affects the excited state relaxation dynamics inherent to thulium-doped Y2SiO5 and Sc2SiO5 hosts weakly.

Characterization of emission properties of Er3+ ions in TeO2-CdF2-WO3 glasses.

PubMed

Bilir, G; Mustafaoglu, N; Ozen, G; DiBartolo, B

2011-12-01

TeO(2)-CdF(2)-WO(3) glasses with various compositions and Er(3+) concentrations were prepared by conventional melting method. Their optical properties were studied by measuring the absorption, luminescence spectra and the decay patterns at room temperature. From the optical absorption spectra the Judd-Ofelt parameters (Ω(t)), transition probabilities, branching ratios of various transitions, and radiative lifetimes were calculated. The absorption and emission cross-section spectra of the (4)I(15/2) to (4)I(13/2) transition of erbium were determined. Emission quantum efficiencies and the average critical distance R(0) which provides a measure for the strength of cross relaxation were determined. Copyright © 2011 Elsevier B.V. All rights reserved.

Kinetics and its accompanying thermodynamics studies on simultaneous complexation of heterobimetallic neodymium (III) with zinc (II) and L-tryptophan in aquated DMF using 4f-4f absorption spectra.

PubMed

Huidrom, Bimola; Singh, N Rajmuhon

2014-01-24

The 4f-4f absorption spectra of the simultaneous heterobimetallic complexation of trivalent neodymium ion with l-tryptophan and divalent zinc ion in aquated DMF (50%, v/v) at pH 6.0 was recorded at the time interval of 1h. From the observed absorption spectra, the values of intensity parameters such as oscillator strength (P) and Judd-Ofelt intensity (Tλ) parameters, kinetics and thermodynamics parameters were evaluated. The rate constant increases with an increase in the temperature along with the oscillator strengths and Judd-Ofelt intensity parameters. The positive values of the change in the standard enthalpy (ΔH°) and entropy (ΔS°) indicate that the complexation is endothermic. The negative values of the change in the standard free energy (ΔG°) in the range from 293.15 K to 308.15 K, indicate that the reaction occurs spontaneously and hence the formation of heterobimetallic complex in the solution is favored kinetically and thermodynamically. Copyright © 2013 Elsevier B.V. All rights reserved.

Kinetics and its accompanying thermodynamics studies on simultaneous complexation of heterobimetallic neodymium (III) with zinc (II) and L-tryptophan in aquated DMF using 4f-4f absorption spectra

NASA Astrophysics Data System (ADS)

Huidrom, Bimola; Rajmuhon Singh, N.

2014-01-01

The 4f-4f absorption spectra of the simultaneous heterobimetallic complexation of trivalent neodymium ion with L-tryptophan and divalent zinc ion in aquated DMF (50%, v/v) at pH 6.0 was recorded at the time interval of 1 h. From the observed absorption spectra, the values of intensity parameters such as oscillator strength (P) and Judd-Ofelt intensity (Tλ) parameters, kinetics and thermodynamics parameters were evaluated. The rate constant increases with an increase in the temperature along with the oscillator strengths and Judd-Ofelt intensity parameters. The positive values of the change in the standard enthalpy (ΔH°) and entropy (ΔS°) indicate that the complexation is endothermic. The negative values of the change in the standard free energy (ΔG°) in the range from 293.15 K to 308.15 K, indicate that the reaction occurs spontaneously and hence the formation of heterobimetallic complex in the solution is favored kinetically and thermodynamically.

Synthesis and near-infrared fluorescence of K5NdLi2F10 nanocrystals and their dispersion with high doping concentration and long lifetime

NASA Astrophysics Data System (ADS)

Duan, Weikuan; Zhang, Yanyan; Wang, Zhongyue; Jiang, Jingyi; Liang, Chen; Wei, Wei

2014-05-01

K5NdLi2F10 nanocrystals were synthesized by a novel synthetic route in the liquid phase, which could improve the morphology and reduce the size effectively, for the first time. The luminescence intensities of the K5NdLi2F10 nanocrystals and their dispersion in polyethylene glycol 400 (PEG-400) approximate to that of neodymium doped phosphate glass (3 mol%), while the lifetimes of the nanocrystals alone and when dispersed with Nd3+ ions (1 × 1020 cm-3) are 303.4 μs and 174.6 μs respectively. Based on the Judd-Ofelt analysis, the emission quantum yield of the dispersion reaches 39.57%. In all, the K5NdLi2F10 nanocrystals and their dispersion have promising applications as liquid laser materials and biological fluorescent markers.K5NdLi2F10 nanocrystals were synthesized by a novel synthetic route in the liquid phase, which could improve the morphology and reduce the size effectively, for the first time. The luminescence intensities of the K5NdLi2F10 nanocrystals and their dispersion in polyethylene glycol 400 (PEG-400) approximate to that of neodymium doped phosphate glass (3 mol%), while the lifetimes of the nanocrystals alone and when dispersed with Nd3+ ions (1 × 1020 cm-3) are 303.4 μs and 174.6 μs respectively. Based on the Judd-Ofelt analysis, the emission quantum yield of the dispersion reaches 39.57%. In all, the K5NdLi2F10 nanocrystals and their dispersion have promising applications as liquid laser materials and biological fluorescent markers. Electronic supplementary information (ESI) available: Fitting curve of refractive index and detailed contents of Judd-Ofelt analysis. See DOI: 10.1039/c3nr06825k

Visible luminescence of Dy3+ doped PbF2-Li2O-SrO-ZnO-B2O3 glasses for yellow light applications

NASA Astrophysics Data System (ADS)

Anjaiah, G.; Sasikala, T.; Kistaiah, P.

2018-05-01

The present studies on various concentrations of Dy3+ ions doped PLSrZFB glasses were carried out through optical absorption, photoluminescence and decay time measurements. The Judd-Ofelt (JO) intensity parameters Ωλ (λ = 2,4,6) can be utilized to evaluate the emission properties. The decay curves for the 4F9/2 levels have been measured and these turns to non-exponential nature at higher concentrations (> 0.1 mol%) is due to energy transfer between the Dy3+-Dy3+ ions dipole -dipole type through cross relaxation channels. The CIE chromaticity color coordinates were calculated and they were all located within the vicinity of white region of the color coordination diagram. The Inokuti-Hirayama model is used to analyze the energy transfer process and also energy transfer parameters have been calculated and discussed.

Highly-efficient mid-infrared CW laser operation in a lightly-doped 3 at.% Er:SrF2 single crystal.

PubMed

Su, Liangbi; Guo, Xinsheng; Jiang, Dapeng; Wu, Qinghui; Qin, Zhipeng; Xie, Guoqiang

2018-03-05

3 at.% Er:SrF 2 laser crystals with high optical quality were successfully grown using the temperature gradient technique (TGT). The intense mid-infrared emission was observed around 2.7 μm with excitation by a 970 nm LD. Based on the Judd-Ofelt theory, the emission cross-sections of the 4 I 13/2 - 4 I 11/2 transition were calculated by using the Fuchtbauer-Ladenburg (FL) method. Efficient continuous-wave laser operation at 2.8 µm was achieved with the lightly-doped 3 at.% Er:SrF 2 crystal pumped by a 970 nm laser diode. The laser output power reached up to 1.06 W with a maximum slope efficiency of 26%.

Luminescence of Eu:Y3Al5O12, Eu:Lu3Al5O12, and Eu:GdAlO3 Nanocrystals Synthesized by Solution Combustion

NASA Astrophysics Data System (ADS)

Vilejshikova, E. V.; Khort, A. A.; Podbolotov, K. B.; Loiko, P. A.; Shimanski, V. I.; Shashkov, S. N.; Yumashev, K. V.

2017-11-01

Nanocrystals of rare-earth garnets Y3Al5O12 and Lu3Al5O12 and perovskite GdAlO3 highly doped (10-20 at%) with Eu3+ are synthesized by the solution combustion technique and subsequent annealing in air at 800 and 1300oC. Their structure, morphology, and phase composition are studied. These materials exhibit intense red luminescence under UV excitation. Eu:GdAlO3 luminescence has CIE 1931 color coordinates (0.632, 0.368); dominant wavelength, 599.6 nm; and color purity, >99%. Judd-Ofelt parameters, luminescence branching ratios, and lifetimes of the Eu3+ 5D0 state are determined. The luminescence quantum yield for Eu:GdAlO3 (10 at%) reaches 74% with a lifetime of 1.4 ms for the 5D0 state. The synthesized materials are promising for red ceramic phosphors.

Optical properties of Nd3+ doped bismuth zinc borate glasses

NASA Astrophysics Data System (ADS)

Shanmugavelu, B.; Venkatramu, V.; Ravi Kanth Kumar, V. V.

2014-03-01

Glasses with compositions of (100-x) (Bi2ZnOB2O6) - x Nd2O3 (where x = 0.1, 0.3, 0.5, 1 and 2 mol%) were prepared by melt quenching method and characterized through optical absorption, emission and decay curve measurements. Optical absorption spectra have been analyzed using Judd-Ofelt theory. The emission spectra exhibit three peaks at 919, 1063 and 1337 nm corresponding to 4F3/2 to 4I9/2, 4I11/2 and 4I13/2 transitions in the near infrared region. The emission intensity of the 4F3/2 to 4I11/2 transition increases with increase of Nd3+ concentration up to 1 mol% and then concentration quenching is observed for 2 mol% of Nd3+ concentration. The lifetimes for the 4F3/2 level are found to decrease with increase in Nd2O3 concentration in the glasses. The decay curves of the glass up to 0.3 mol% of Nd3+ exhibit single exponential nature and thereafter the curves become nonexponential nature (0.5, 1 and 2 mol%). The nonexponential curve has been fitted to the Inokuti-Hirayama model to understand the nature of energy transfer process.

Optical properties of Nd3+ doped bismuth zinc borate glasses.

PubMed

Shanmugavelu, B; Venkatramu, V; Ravi Kanth Kumar, V V

2014-03-25

Glasses with compositions of (100-x) (Bi2ZnOB2O6) -x Nd2O3 (where x=0.1, 0.3, 0.5, 1 and 2 mol%) were prepared by melt quenching method and characterized through optical absorption, emission and decay curve measurements. Optical absorption spectra have been analyzed using Judd-Ofelt theory. The emission spectra exhibit three peaks at 919, 1063 and 1337 nm corresponding to (4)F3/2 to (4)I9/2, (4)I11/2 and (4)I13/2 transitions in the near infrared region. The emission intensity of the (4)F3/2 to (4)I11/2 transition increases with increase of Nd(3+) concentration up to 1 mol% and then concentration quenching is observed for 2 mol% of Nd(3+) concentration. The lifetimes for the (4)F3/2 level are found to decrease with increase in Nd2O3 concentration in the glasses. The decay curves of the glass up to 0.3 mol% of Nd(3+) exhibit single exponential nature and thereafter the curves become nonexponential nature (0.5, 1 and 2 mol%). The nonexponential curve has been fitted to the Inokuti-Hirayama model to understand the nature of energy transfer process. Copyright © 2013 Elsevier B.V. All rights reserved.

Spectroscopic investigations of Nd3+ doped flouro- and chloro-borate glasses.

PubMed

Mohan, Shaweta; Thind, Kulwant Singh; Sharma, Gopi; Gerward, Leif

2008-10-01

Spectroscopic and physical properties of Nd3+ doped sodium lead flouro- and chloro-borate glasses of the type 20NaX-30PbO-49.5B2O3-0.5Nd2O3 (X=F and Cl) have been investigated. Optical absorption spectra have been used to determine the Slater Condon (F2, F4, and F6), spin orbit xi4f and Racah parameters (E1, E2, and E3). The oscillator strengths and the intensity parameters Omega2, Omega4 and Omega6 have been determined by the Judd-Ofelt theory, which in turn provide the radiative transition probability (A), total transition probability (A(T)), radiative lifetime (tauR) and branching ratio (beta) for the fluorescent level 4F3/2. The lasing efficiency of the prepared glasses has been characterized by the spectroscopic quality factor (Omega4/Omega6), the value of which is in the range of 0.2-1.5, typical for Nd3+ in different laser hosts. Nephelauxetic effect results in a red shift in the energy levels of Nd3+ for chloroborate glass. The radiative transition probability of the potential lasing transition 4F3/2-->4I11/2 of Nd3+ ions is found to be higher for flouroborate as compared to chloroborate glass.

Spectroscopic properties of Sm3+ and V4+ ions in Na2O-SiO2-ZrO2 glasses

NASA Astrophysics Data System (ADS)

Neeraja, K.; Rao, T. G. V. M.; Kumar, A. Rupesh; Uma Lakshmi, V.; Veeraiah, N.; Rami Reddy, M.

2013-12-01

Na2O-SiO2-ZrO2 glasses of Sm3+ ions with and without V2O5 are characterized by spectroscopic and optical properties. The XRD and EDS spectra of the glass samples reveal an amorphous nature with different compositions within the glass matrix. The Infrared and Raman spectral studies are carried out and the existence of conventional structural units are analyzed in the glass network. The ESR spectra of the glass samples have indicating that a considerable proportion of vanadium ion exists in V4+ state. The optical absorption spectra of these glasses are recorded at room temperature, from the measured intensities of various absorption bands the Judd-Ofelt parameters Ω2, Ω4 and Ω6 are calculated. The photo-luminescence spectra recorded with excited wavelength 400 nm, five emission bands are observed; in this the energy transfer probability takes place between Sm3+ and V4+ ions.

Optical spectroscopy, 1.06 μm emission properties of Nd3 +-doped phosphate based glasses

NASA Astrophysics Data System (ADS)

Sk. Nayab, Rasool; Sasikala, T.; Mohan Babu, A.; Rama Moorthy, L.; C. K., Jayasankar

2017-06-01

Neodymium doped phosphate based glasses with composition of (P2O5 + K2O + Al2O3 + CaF2) were prepared. The samples were analysed through differential thermal analysis (DTA), Fourier transform infrared (FTIR), absorption, emission and decay measurements. Judd-Ofelt parameters (Ωλ) have been determined from the spectral intensities of absorption bands in order to calculate the radiative parameters like radiative transition probabilities (AR), radiative lifetime (τR) and branching ratios (βR) for the 4F3/2 → 4I11/2 laser transition of Nd3 + ion. The effective emission bandwidths (Δλeff), experimental branching ratios (βexp) and stimulated emission cross-sections (σe) have been determined from the emission spectrum. The decay curves of the 4F3/2 level exhibited almost single exponential nature for all the Nd3 + ion concentrations.

Concentration-dependent studies of Nd3+ -doped zinc phosphate glasses for NIR photoluminescence at 1.05 μm.

PubMed

Reddy Prasad, V; Seshadri, M; Babu, S; Ratnakaram, Y C

2017-05-01

Nd 3 + -doped lead-free zinc phosphate glasses with the chemical compositions (60-x) NH 4 H 2 PO 4  + 20ZnO + 10BaF 2  + 10NaF + xNd 2 O 3 (where x = 0.5, 1.0, 1.5, 2.0 and 2.5 mol%) were prepared using a melt quenching technique. Vibrational bands were assigned and clearly elucidated by Raman spectral profiles for all the glass samples. Judd-Ofelt (J-O) intensity parameters (Ω λ : λ = 2, 4, 6) were obtained from the spectral intensities of different absorption bands of Nd 3 + ions. Radiative properties such as radiative transition probabilities (A R ), radiative lifetimes (τ R ) and branching ratios (β R ) for different excited states were calculated using J-O parameters. The near infrared (NIR) photoluminescence spectra exhibited three emission bands ( 4 F 3 /2 level to 4 I 13 /2 , 4 I 11 /2 and 4 I 9 /2 states) for all the concentrations of Nd 3 + ions. Various luminescence properties were studied by varying the Nd 3 + concentration for the three spectral profiles. Fluorescence decay curves of the 4 F 3 /2 level were recorded. The energy transfer mechanism that leads to quenching of the 4 F 3 /2 state lifetimes was discussed at higher concentration of Nd 3 + ions. These glasses are suggested as suitable hosts to produce efficient lasing action in NIR region at 1.05 μm. Copyright © 2016 John Wiley & Sons, Ltd.

Photoluminescence characteristics of Eu2O3 doped calcium fluoroborate glasses

NASA Astrophysics Data System (ADS)

Krishnapuram, Pavani; Jakka, Suresh Kumar; Thummala, Chengaiah; Lalapeta, Rama Moorthy

2012-11-01

The present work reports the preparation and characterization of calcium fluoroborate (CFB) glasses doped with different concentrations of Eu2O3. The spectroscopic free-ion parameters are evaluated from the experimentally observed energy levels of Eu3+ ions in CFB glasses by using the free-ion Hamiltonian model (HFI). The phenomenological Judd-Ofelt (J-O) parameters, Ω2, Ω4 and Ω6, are evaluated from the intensities of Eu3+ ion absorption bands by various constraints. From these J-O parameters (Ωλ), the radiative parameters such as transition probabilities (AR), branching ratios (βR), stimulated emission cross sections (σe) and radiative lifetimes (τR) are evaluated for 5D→7(4fASO+αL(L+1)+βG(G2)+γG(R7)+∑j=0,2,4 Mjmj+∑k=2,4,6 PKpK where Eavg includes the kinetic energy of the electrons and their interaction with the nucleus. It shifts only the barycentre of the whole 4fN configuration. Fk (k = 2, 4, 6) are free electron repulsion parameters, ξ4f is the spin-orbit coupling constant, α, β and γ are the three interaction parameters, Mj (j = 0, 2, 4) and Pk (k = 2, 4, 6) are magnetic interaction parameters. Among all the interactions, Fk and ξ4f are the main ones which give rise to the 2LJ levels. The rest only make corrections in the energies of these levels without removing their degeneracy. The parametric fits have been carried out as has been done in our earlier work [16]. The quality of the parametric fit is generally described in terms of the root mean square (rms) deviation, σrms between the experimental and calculated energies by the relation σrms=√{{∑}/{i=1N(Eiexp-Eical)2N}} where Eiexp and Eical are the experimental and calculated energies, respectively, for level 'i' and N denotes the total number of levels included in the energy level fit.

Luminescence properties of Eu3+-doped SiO2-LiYF4 glass-ceramic microrods

NASA Astrophysics Data System (ADS)

Secu, C. E.; Secu, M.

2015-09-01

Photoluminescence properties of the glass-ceramics microrods containing Eu3+-doped LiYF4 nanocrystals have been studied and characterized. Judd-Ofelt parameters and quantum efficiency has been computed from luminescence spectra and discussed by comparison to the glass ceramic bulk and pellet. The radiative decay rate Arad is higher in the glass ceramic rods (221 s-1) than in the glass ceramic bulk (130 s-1) but the quantum efficiency computed is very low (21%) compared to the glass-ceramic bulk (97%). There are effective non-radiative decay channels that might be related to an influence of the dimensional constraints imposed by the membrane pores during xerogel formation and subsequent glass ceramization.

Growth and optical properties of Dy:Y3Al5O12 crystal

NASA Astrophysics Data System (ADS)

Pan, Yuxin; Zhou, Shidong; Li, Dongzhen; Liu, Bin; Song, Qingsong; Liu, Jian; Liu, Peng; Ding, Yuchong; Wang, Xiaodan; Xu, Xiaodong; Xu, Jun

2018-02-01

High optical quality Dy:Y3Al5O12 (Dy:YAG) crystal has been grown by the Czochralski method. Absorption spectra, fluorescence spectra and fluorescence decay curve of Dy:YAG have been recorded at room temperature. The strongest emission of Dy:YAG crystal is near 583 nm, corresponding to the 4F9/2 → 6H13/2 transition. The Judd-Ofelt parameters Ω2, Ω4 and Ω6 were calculated to be 1.49 × 10-20 cm2, 0.94 × 10-20 cm2 and 3.20 × 10-20 cm2, respectively. The radiative transition rates, branching ratios and the emission cross sections were calculated. The fluorescence and radiative lifetimes are 0.40 ms and 1.02 ms, respectively, resulting in a quantum efficiency of 39.2%. The results indicate that the Dy:YAG crystal would be a promising yellow solid state laser material.

Tm3+/Yb3+ co-doped tellurite glass with silver nanoparticles for 1.85 μm band laser material

NASA Astrophysics Data System (ADS)

Huang, Bo; Zhou, Yaxun; Cheng, Pan; Zhou, Zizhong; Li, Jun; Jin, Wei

2016-10-01

Tm3+/Yb3+ co-doped tellurite glasses with different silver nanoparticles (Ag NPs) concentrations were prepared using the conventional melt-quenching technique and characterized by the UV/Vis/NIR absorption spectra, 1.85 μm band fluorescence emission spectra, transmission electron microscopy (TEM) images, differential scanning calorimeter (DSC) curves and X-ray diffraction (XRD) patterns to investigate the effects of Ag NPs on the 1.85 μm band spectroscopic properties of Tm3+ ions, thermal stability and structural nature of glass hosts. Under the excitation of 980 nm laser diode (LD), the 1.85 μm band fluorescence emission of Tm3+ ions enhances significantly in the presence of Ag NPs with average diameter of ∼8 nm and local surface Plasmon resonance (LSPR) band of ∼590 nm, which is mainly attributed to the increased local electric field induced by Ag NPs at the proximity of doped rare-earth ions on the basis of energy transfer from Yb3+ to Tm3+ ions. An improvement by about 110% of fluorescence intensity is observed in the Tm3+/Yb3+ co-doped tellurite glass containing 0.5 mol% amount of AgNO3 while the prepared glass samples possess good thermal stability and amorphous structural nature. Meanwhile, the Judd-Ofelt intensity parameters Ωt (t = 2,4,6), spontaneous radiative transition probabilities, fluorescence branching ratios and radiative lifetimes of relevant excited levels of Tm3+ ions were determined based on the Judd-Ofelt theory to reveal the enhanced effects of Ag NPs on the 1.85 μm band spectroscopic properties, and the energy transfer micro-parameters and phonon contribution ratios were calculated based on the non-resonant energy transfer theory to elucidate the energy transfer mechanism between Yb3+ and Tm3+ ions. The present results indicate that the prepared Tm3+/Yb3+ co-doped tellurite glass with an appropriate amount of Ag NPs is a promising lasing media applied for 1.85 μm band solid-state lasers and amplifiers.

Enhanced frequency upconversion in Er3+-Yb3+ codoped heavy metal oxides based tellurite glasses.

PubMed

Azam, Mohd; Rai, Vineet Kumar

2018-01-24

The spectroscopic investigations on the Er 3+ /Yb 3+ ions doped/codoped TeO 2 -ZnO (TZ), TeO 2 -ZnO-WO 3 (TZW) and TeO 2 -ZnO-WO 3 -TiO 2 (TZWTi) heavy metal oxide (HMO) glasses have been made. The absorption, photoluminescence, decay curve and Judd-Ofelt analysis have been performed to optimise the optical properties of the Er 3+ /Yb 3+ ions. The effect of incorporation of HMOs like WO 3 and TiO 2 in the Er 3+ /Yb 3+ doped/codoped TZ glass on its optical properties have been investigated. The enhancement in upconversion emission intensity has been explained on the basis of efficient energy transfer and inhomogeneous local field generation around the rare earth ions. The spectroscopic quality factor, absorption and stimulated emission cross-sections, optical gain, quantum efficiency (∼17.53%), energy transfer efficiency (∼61.64%), colour purity (∼94.7%) and ionic nature of the bonding have been determined. The Er 3+ -Yb 3+ -TZWTi glass can be used in visible lasers, yellowish green optical devices and home appliances.

Mid-infrared emission and Raman spectra analysis of Er(3+)-doped oxyfluorotellurite glasses.

PubMed

Chen, Fangze; Xu, Shaoqiong; Wei, Tao; Wang, Fengchao; Cai, Muzhi; Tian, Ying; Xu, Shiqing

2015-04-10

This paper reports on the spectroscopic and structural properties in Er(3+)-doped oxyfluorotellurite glasses. The compositional variation accounts for the evolutions of Raman spectra, Judd-Ofelt parameters, radiative properties, and fluorescent emission. It is found that, when maximum phonon energy changes slightly, phonon density plays a crucial role in quenching the 2.7 μm emission generated by the Er(3+):(4)I11/2→(4)I13/2 transition. The comparative low phonon density contributes strong 2.7 μm emission intensity. The high branching ratio (18.63%) and large emission cross section (0.95×10(-20)  cm(2)) demonstrate that oxyfluorotellurite glass contained with 50 mol.% TeO2 has potential application in the mid-infrared region laser.

A single-phase white light emitting Pr3+ doped Ba2CaWO6 phosphor: synthesis, photoluminescence and optical properties

NASA Astrophysics Data System (ADS)

Sreeja, E.; Vidyadharan, Viji; Jose, Saritha K.; George, Anns; Joseph, Cyriac; Unnikrishnan, N. V.; Biju, P. R.

2018-04-01

Pr3+ doped Ba2CaWO6 phosphor were prepared by traditional high-temperature solid-state reaction technique. The structure evolution was systematically investigated by X-ray diffraction (XRD), energy-dispersive X-ray spectroscopy (EDS), Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) and transmission electron microscopy (TEM) analysis. The X-ray powder diffraction patterns indicate that the prepared phosphors crystallized in the cubic double-perovskite structure. The functional groups were identified using FTIR spectra and the elements present in the composition were confirmed by the EDS profile. The morphology of the phosphor was identified using SEM and TEM analysis. The PL spectra illustrated that these phosphors could be efficiently excited by charge transfer band of host and the maximum luminescence intensity was observed at 0.06 wt% of Pr3+ ion. Upon the charge transfer band excitation, emission spectra showed peaks at 489, 532, 647, 685 and 737 nm corresponding to 3P0→3H4, 3P1→3H5, 3P0→3F2, 3P0→3F3 and 3P0→3F4 transitions respectively. The concentration quenching of Ba2CaWO6:Pr3+ phosphor can be mainly attributed to dipole-dipole interaction. The CIE coordinates were estimated to be close to the white region. The decay curves are well fitted with double exponential decay models. The standard and modified Judd-Ofelt (JO) theories were used to determine the Judd-Ofelt intensity parameters, radiative transition probabilities and branching ratios. The optical properties indicate that Ba2CaWO6:Pr3+ phosphors can produce white light emission from a single phase host and its potential application for solid-state lighting and display devices.

Optical spectroscopy, 1.06μm emission properties of Nd3+-doped phosphate based glasses.

PubMed

Sk Nayab, Rasool; T, Sasikala; A, Mohan Babu; L, Rama Moorthy; C K, Jayasankar

2017-06-05

Neodymium doped phosphate based glasses with composition of (P 2 O 5 +K 2 O+Al 2 O 3 +CaF 2 ) were prepared. The samples were analysed through differential thermal analysis (DTA), Fourier transform infrared (FTIR), absorption, emission and decay measurements. Judd-Ofelt parameters (Ω λ ) have been determined from the spectral intensities of absorption bands in order to calculate the radiative parameters like radiative transition probabilities (A R ), radiative lifetime (τ R ) and branching ratios (β R ) for the 4 F 3/2 → 4 I 11/2 laser transition of Nd 3+ ion. The effective emission bandwidths (Δλ eff ), experimental branching ratios (β exp ) and stimulated emission cross-sections (σ e ) have been determined from the emission spectrum. The decay curves of the 4 F 3/2 level exhibited almost single exponential nature for all the Nd 3+ ion concentrations. Copyright © 2017 Elsevier B.V. All rights reserved.

Comparative absorption spectroscopy involving 4f-4f transitions to explore the kinetics of simultaneous coordination of uracil with Nd(III) and Zn(II) and its associated thermodynamics

NASA Astrophysics Data System (ADS)

Victory Devi, Ch.; Rajmuhon Singh, N.

2011-10-01

The interaction of uracil with Nd(III) has been explored in presence and absence of Zn(II) using the comparative absorption spectroscopy involving the 4f-4f transitions in different solvents. The complexation of uracil with Nd(III) is indicated by the change in intensity of 4f-4f bands expressing in terms of significant change in oscillator strength and Judd-Ofelt parameters. Intensification of this bands became more prominent in presence of Zn(II) suggesting the stimulative effect of Zn(II) towards the complexation of Nd(III) with uracil. Other spectral parameters namely Slator-Condon ( Fk's), nephelauxetic effect ( β), bonding ( b1/2) and percent covalency ( δ) parameters are computed to correlate their simultaneous binding of metal ions with uracil. The sensitivities of the observed 4f-4f transitions towards the minor coordination changes around Nd(III) has been used to monitor the simultaneous coordination of uracil with Nd(III) and Zn(II). The variation of intensities (oscillator strengths and Judd-Ofelt parameters) of 4f-4f bands during the complexation has helped in following the heterobimetallic complexation of uracil. Rate of complexation with respect to hypersensitive transition was evaluated. Energy of activation and thermodynamic parameters for the complexation reaction were also determined.

Enhanced luminescence behaviour of Eu3+ doped heavy metal oxide telluroborate glasses for Laser and LED applications

NASA Astrophysics Data System (ADS)

Pravinraj, S.; Vijayakumar, M.; Marimuthu, K.

2017-03-01

Effect on structural and spectroscopic behaviour caused by the replacement of lead cations with the aluminium cations in the Eu3+ doped heavy metal oxide borophosphate glasses have been studied with the chemical composition (55B2O3+19.5TeO2+10K2O+(15-x)PbO+xAl2O3+0.5Eu2O3 (where x=0, 2.5, 5, 7.5, 10, 12.5 and 15 in wt%) prepared by melt quenching technique. The FTIR and Raman spectral studies reveal the presence of various fundamental vibrational units and are used to identify the phonon energy of the title glasses. The positive values of bonding parameter (δ) indicate the formation of covalent bonds between the dopant (Eu3+) and the anions (O2-). Luminescence spectra of all the titled glasses exhibit five emission bands due to the electronic transitions of the trivalent europium ions. The radiative properties such as transition probability (A), stimulated emission cross-section (σpE) and branching ratio (βR) of the various emission transitions of the Eu3+ ions have been estimated using Judd-Ofelt (JO) theory. The characteristic emission was identified through CIE 1931 color chromaticity diagram and McCamy's formula have been used to estimate the correlated color temperature (CCT) using (x,y) chromaticity coordinates. The luminescence decay profile pertaining to the 5D0 metastable state of the Eu3+ ions exhibits single exponential behaviour uniformly for all the titled glasses and the experimental lifetime values were obtained following the curve fitting method.

Enhanced 1.32 μm fluorescence and broadband amplifying for O-band optical amplifier in Nd3+-doped tellurite glass

NASA Astrophysics Data System (ADS)

Zhou, Zi-zhong; Zhou, Ming-han; Su, Xiu-e.; Cheng, Pan; Zhou, Ya-xun

2017-01-01

WO3 oxides with relatively high phonon energy and different concentrations were introduced into the Nd3+-doped tellurite-based glasses of TeO2-ZnO-Na2O to improve the 1.32 μm band fluorescence emission. The absorption spectra, Raman spectra, 1.32 μm band fluorescence spectra and differential scanning calorimeter (DSC) curves were measured, together with the Judd-Ofelt intensity parameters, stimulated emission and gain parameters were calculated to evaluate the effects of WO3 amount on the glass structure and spectroscopic properties of 1.32 μm band fluorescence. It is shown that the introduction of an appropriate amount of WO3 oxide can effectively improve the 1.32 μm band fluorescence intensity through the enhanced multi-phonon relaxation (MPR) processes between the excited levels of Nd3+. The results indicate that the prepared Nd3+-doped tellurite glass with an appropriate amount of WO3 oxide is a potential gain medium applied for the O-band broad and high-gain fiber amplifier.

UV- Vis- NIR and luminescent characterization of PZCdO:Tm laser oxide glasses

NASA Astrophysics Data System (ADS)

Al-Assiri, M. S.; Algarni, H.; Reben, M.; Yousef, E.; Hegazy, H. H.; AbouDeif, Y. M.; Umar, Ahmad

2017-11-01

The luminescent oxide glasses with composition 50P2O5- 30ZnO- 20CdO (PZCdO pure) and 50P2O5- 30ZnO- 20CdO- 30000 ppm Tm2O3 (PZCdO:Tm) were synthesized by using melt- quenching technique. The optical energy gap and Urbach energy of these glasses were calculated by using UV-Vis-NIR spectroscopy. Judd- Ofelt parameters Ω2, Ω4 and Ω6, branching ratio, βR, and radiative lifetimes, τR, of Tm3+ ions doped PZCdO glasses were estimated. The spectroscopic results showed that the present glasses has the effective emission cross section bandwidth (Δλeff = 90 nm) and high stimulated emission cross-section (σem = 1.5 × 10-21 cm2). The blue up conversion emissions sharp band at 458 nm corresponding to transition 1D2 → 3F6 and weak emission band in NIR region assigned to 1G4→3H4 for the glasses PZCdO:Tm with UV- excited at 354 nm region were obtained. From result we can suggest that the present glasses can be used for blue light emitting diodes BLED chip.

Gamma radiation induced changes in nuclear waste glass containing Eu

NASA Astrophysics Data System (ADS)

Mohapatra, M.; Kadam, R. M.; Mishra, R. K.; Kaushik, C. P.; Tomar, B. S.; Godbole, S. V.

2011-10-01

Gamma radiation induced changes were investigated in sodium-barium borosilicate glasses containing Eu. The glass composition was similar to that of nuclear waste glasses used for vitrifying Trombay research reactor nuclear waste at Bhabha Atomic Research Centre, India. Photoluminescence (PL) and electron paramagnetic resonance (EPR) techniques were used to study the speciation of the rare earth (RE) ion in the matrix before and after gamma irradiation. Judd-Ofelt ( J- O) analyses of the emission spectra were done before and after irradiation. The spin counting technique was employed to quantify the number of defect centres formed in the glass at the highest gamma dose studied. PL data suggested the stabilisation of the trivalent RE ion in the borosilicate glass matrix both before and after irradiation. It was also observed that, the RE ion distributes itself in two different environments in the irradiated glass. From the EPR data it was observed that, boron oxygen hole centre based radicals are the predominant defect centres produced in the glass after irradiation along with small amount of E’ centres. From the spin counting studies the concentration of defect centres in the glass was calculated to be 350 ppm at 900 kGy. This indicated the fact that bulk of the glass remained unaffected after gamma irradiation up to 900 kGy.

Nd/sup 3 +/ fluorescence quantum-efficiency measurements with photoacoustics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rosencwaig, A.; Hildum, E.A.

1981-04-01

We have investigated the use of photoacoustic techniques for obtaining absolute values of fluorescence quantum efficiencies in lightly doped Nd/sup 3 +/ laser materials. We have found that surface absorptions play an important role in gas-microphone measurements, and that thermal profiles are important in piezoelectric measurements. We have obtained fluorescence quantum efficiencies for Nd/sup 3 +/ in yttrium aluminum garnet, and in silicate and borate glasses that are in good agreement with lifetime measurements and Judd-Ofelt calculations.

Spectroscopic analysis and efficient diode-pumped 2.0 μm emission in Ho3+/Tm3+ codoped fluoride glass

NASA Astrophysics Data System (ADS)

Tian, Ying; Jing, Xufeng; Xu, Shiqing

2013-11-01

Intense 2.0 μm emission has been obtained in Ho3+/Tm3+ codoped ZBLAY glass pumped by common laser diode. Three intensity parameters and radiative properties have been determined from the absorption spectrum based on the Judd-Ofelt theory. The 2 μm emission characteristics and the energy transfer mechanism upon excitation of a conventional 800 nm laser diode are investigated. Efficient Tm3+ to Ho3+ energy transfer processes have been observed in present glass and investigated using steady-state and time-resolved optical spectroscopy measurement. The energy transfer microscopic parameter has been calculated with the Inokuti-Hirayama and Förster-Dexter models. High quantum efficiency of 2 μm emission (80.35%) and large energy transfer coefficient from Tm3+ to Ho3+ indicates this Ho3+/Tm3+ codoped ZBLAY glass is a promising material for 2.0 μm laser.

Thermal, Spectral and Laser Properties of Er3+:Yb3+:GdMgB₅O10: A New Crystal for 1.5 μm Lasers.

PubMed

Huang, Yisheng; Yuan, Feifei; Sun, Shijia; Lin, Zhoubin; Zhang, Lizhen

2017-12-25

A novel laser crystal of Er 3+ :Yb 3+ :GdMgB₅O 10 with dimension of 26 × 16 × 12 mm³ was grown successfully from K₂Mo₃O 10 flux by the top seeded solution growth method. The thermal diffusivity and specific heat capacity were measured to calculate the thermal conductivity of the crystal. The absorption and fluorescence properties of the crystal at room temperature were investigated in detail. The Judd-Ofelt method was used to analyze the polarized absorption spectra. The emission cross-section of the ⁴I 13/2 →⁴I 15/2 transition was calculated by the Füchtbauer-Ladenburg formula and the relevant gain cross-sections were estimated. Continuous-wave laser output of 140 mW at 1569 nm with the slope efficiency of 17.8% was demonstrated in a plano-concave resonator. The results reveal that Er 3+ :Yb 3+ :GdMgB₅O 10 crystal is a promising material for 1.5 μm lasers.

Enhanced photoluminescence and thermal stability of divalent ions (Zn2+, Mg2+) assisted CaTiO3:Eu3+ perovskite phosphors for lighting applications

NASA Astrophysics Data System (ADS)

Singh, Dhananjay Kumar; Manam, J.

2018-03-01

Current study proposes the improved red emission of Zn2+ and Mg2+ ions incorporated CaTiO3:Eu3+ phosphors synthesized via the well-known solid-state reaction method. Under the 397 nm UV excitation, the Zn2+- and Mg2+-incorporated CaTiO3:0.15Eu3+ phosphor having orthorhombic structure with space group Pbnm exhibited an intense red emission at 619 nm. This can be credited to the hypersensitive 5D0 → 7F2 transition of Eu3+ ions, which is also indicative of the fact that the Eu3+ ions populated the non-inversion symmetry sites in the CaTiO3 lattices. The optimized composition CaTiO3:0.15Eu3+, 0.20Zn2+ and CaTiO3:0.15Eu3+, 0.10Mg2+ phosphors, pronounces in a magnificent enhancement of PL intensity by 5.5 and 2.5 times, respectively, as compared to CaTiO3:0.15 Eu3+ phosphor. From the temperature-dependent emission spectra, ΔEa were enunciated to be 0.101 and 0.086 eV for CaTiO3:0.15Eu3+, 0.20Zn2+ and CaTiO3:0.15Eu3+, 0.10Mg2+ phosphors, respectively, for thermal quenching. In addition, it can be better understood as related to the adequate thermal stability of 60% even at 450 and 420 K, respectively. Furthermore, the Judd-Ofelt theory was used to study the radiative intensity parameters of Eu3+ ions in the CaTiO3 lattices. The experimental results incited the bright prospects of synthesized ceramics as a promising candidate for lighting applications.

Spectroscopic properties of Tm3+/Al3+ co-doped sol-gel silica glass

NASA Astrophysics Data System (ADS)

Wang, Xue; Lou, Fengguang; Wang, Shikai; Yu, Chunlei; Chen, Danping; Hu, Lili

2015-04-01

Tm3+/Al3+ co-doped silica glass was prepared by sol-gel method combined with high temperature sintering. Glasses with compositions of xTm2O3-15xAl2O3-(100 - 16x) SiO2 (in mol%, x = 0.1, 0.3, 0.5, 0.8 and 1.0) were prepared. The high thulium doped silica glass was realized. Their spectroscopic parameters were calculated and analyzed by Judd-Ofelt theory. Large absorption cross section (4.65 × 10-21 cm2 at 1668 nm) and stimulated emission cross section (6.00 × 10-21 cm2 at 1812 nm), as well as low hydroxyl content (0.180 cm-1), long fluorescence lifetime (834 μs at 1800 nm), large σem × τrad (30.05 × 10-21 cm2 ms) and large relative intensity ratio of the 1.8 μm (3F4 → 3H6) to 1.46 (3H4 → 3F4) emissions (90.33) are achieved in this Tm3+/Al3+ co-doped silica glasses. According to emission characteristics, the optimum thulium doping concentration is around 0.8 mol%. The cross relaxation (CR) between ground and excited states of Tm3+ ions was used to explain the optimum thulium doping concentration. These results suggest that the sol-gel method is an effective way to prepare Tm3+ doped silica glass with high Tm3+ doping and prospective spectroscopic properties.

Luminescent Eu3+ doped Al6Ge2O13 crystalline compounds obtained by the sol gel process for photonics

NASA Astrophysics Data System (ADS)

Maia, Lauro J. Q.; Faria Filho, Fausto M.; Gonçalves, Rogéria R.; Ribeiro, Sidney J. L.

2018-01-01

We synthesized pure and Eu3+ doped Al6Ge2O13 samples by an easy and low-cost sol-gel route using the GeO2, Al(NO3)3·9H2O and Eu(NO3)3·6H2O as precursors, tetramethylammonium hydroxide and ethanol as solvents. The Al6Ge2O13 crystalline phase possesses orthorhombic structure and is a potential host for rare earth ions, especially due to high aluminum concentration. Homogeneous and transparent sols and gels were obtained. The samples containing 1 mol% of Eu3+ were heat-treated at 1000 °C to eliminate organic compounds, providing high optical quality and structural purity. All materials were characterized by thermogravimetric and differential thermal analysis, X-ray diffraction, Fourier transform infrared spectroscopy, high resolution transmission electron microscopy, selected area electron diffraction, diffuse reflectance spectra in the ultraviolet-visible-near infrared regions and photoluminescence measurements. High purity of Eu3+ doped Al6Ge2O13 orthorhombic phase and well crystallized grain dimensions of around 100 nm was obtained with high red photoluminescence emission. The decay lifetime of 5D0 level from Eu3+ (the emission at 612 nm) was determined, being between 0.97 and 2.12 ms, and an average quantum efficiency of 54% was determined (considering the average experimental lifetime of 1.77 ms). Moreover, it was calculated and analyzed some parameters of Judd-Ofelt theory applied to Eu3+ emissions from Al6Ge2O13 host. The results show that Eu3+ doped Al6Ge2O13 crystalline compounds have large potential to be used in displays and LED devices.

Crystal growth, polarized spectroscopy and Judd-Ofelt analysis of Tb:YAlO3.

PubMed

Liu, Bin; Shi, Jiaojiao; Wang, Qingguo; Tang, Huili; Liu, Junfang; Zhao, Hengyu; Li, Dongzhen; Liu, Jian; Xu, Xiaodong; Wang, Zhanshan; Xu, Jun

2018-07-05

Tb 3+ -doped YAlO 3 (YAP) single crystal was grown by Czochralski (Cz) method. Based on the polarized absorption spectra, the spectroscopic parameters were calculated to be Ω 2 =3.49×10 -20 cm 2 , Ω 4 =5.87×10 -20 cm 2 and Ω 6 =2.55×10 -20 cm 2 , and then the spontaneous transition rate, fluorescent branching ratio and radiative lifetime of 5 D 4 multiplet were obtained. The yellow emission cross sections of 5 D 4 → 7 F 4 transition were calculated to be 1.72×10 -22 cm 2 , 2.73×10 -22 cm 2 and 2.65×10 -22 cm 2 for a, b and c polarization, respectively. The fluorescence lifetime of the 5 D 4 multiplet was fitted to be 1.72ms. All the data indicate that Tb:YAP crystal is a promising candidate for yellow laser operation. Copyright © 2018. Published by Elsevier B.V.

Lanthanide-Doped KLu2F7 Nanoparticles with High Upconversion Luminescence Performance: A Comparative Study by Judd-Ofelt Analysis and Energy Transfer Mechanistic Investigation

NASA Astrophysics Data System (ADS)

Xu, Dekang; Li, Anming; Yao, Lu; Lin, Hao; Yang, Shenghong; Zhang, Yueli

2017-02-01

The development, design and the performance evaluation of rare-earth doped host materials is important for further optical investigation and industrial applications. Herein, we successfully fabricate KLu2F7 upconversion nanoparticles (UCNPs) through hydrothermal synthesis by controlling the fluorine-to-lanthanide-ion molar ratio. The structural and morphological results show that the samples are orthorhombic-phase hexagonal-prisms UCNPs, with average side length of 80 nm and average thickness of 110 nm. The reaction time dependent crystal growth experiment suggests that the phase transformation is a thermo-dynamical process and the increasing F-/Ln3+ ratio favors the formation of the thermo-dynamical stable phase - orthorhombic KLu2F7 structure. The upconversion luminescence (UCL) spectra display that the orthorhombic KLu2F7:Yb/Er UCNPs present stronger UCL as much as 280-fold than their cubic counterparts. The UCNPS also display better UCL performance compared with the popular hexagonal-phase NaREF4 (RE = Y, Gd). Our mechanistic investigation, including Judd-Ofelt analysis and time decay behaviors, suggests that the lanthanide tetrad clusters structure at sublattice level accounts for the saturated luminescence and highly efficient UCL in KLu2F7:Yb/Er UCNPs. Our research demonstrates that the orthorhombic KLu2F7 is a promising host material for UCL and can find potential applications in lasing, photovoltaics and biolabeling techniques.

Structural and luminescence properties of Dy3+ doped bismuth phosphate glasses for greenish yellow light applications

NASA Astrophysics Data System (ADS)

Damodaraiah, S.; Reddy Prasad, V.; Babu, S.; Ratnakaram, Y. C.

2017-05-01

Different compositions of (5, 10, 15 and 20 mol%) of bismuth and different concentrations (0.5, 1.0, 1.5 and 2.0 mol%) of Dy3+ ion doped bismuth phosphate (BiP) glasses were synthesized by melt-quenching technique. The structural characterization was accomplished by XRD, SEM with EDS, FTIR, FT-Raman and 31P MAS NMR spectroscopy. The optical properties were studied using absorption and photoluminescence spectroscopy. Different structural groups were identified using FTIR and FT-Raman spectra. The depolymerization of metaphosphate chains are described by the decrease of Q2 tetrahedral sites allowing the formation of pyrophosphate groups (Q1) revealed by 31P MAS NMR spectroscopic investigations. Judd-Ofelt intensity parameters Ωλ (λ = 2, 4 and 6) were evaluated from absorption spectra. Radiative parameters such as radiative lifetimes (τR), integrated absorption cross-sections (Σ) and branching ratios (βR) were calculated using Judd-Ofelt intensity parameters. From photoluminescence spectra, experimental branching ratios (βexp) and stimulated emission cross-sections (σP) were calculated for all the observed emission transitions of prepared glasses. The decay profiles for 4F9/2 level were recorded and fit exponential for 0.5 mol% and non-exponential for higher concentrations of Dy3+ due to non-radiative energy transfer among excited Dy3+ ions. The CIE chromaticity co-ordinates have been calculated from the luminescence spectra which confirmed greenish yellow light emission.

Europium(III)-doped A2Hf2O7 (A = Y, Gd, Lu) nanoparticles: Influence of annealing temperature, europium(III) concentration and host cation on the luminescent properties

NASA Astrophysics Data System (ADS)

Papan, Jelena; Jovanović, Dragana J.; Vuković, Katarina; Smits, Krisjanis; Đorđević, Vesna; Dramićanin, Miroslav

2016-11-01

The detailed analyses of structure and luminescence of europium(III)-doped A2Hf2O7 (A = Y, Gd, Lu) nanoparticles is presented. Samples were prepared by time and cost effective combustion method that utilize polyethylene glycol both as a chelating agent and as a fuel, with different europium(III) concentrations (from 1 to 12 at.%), annealed at temperatures ranging from 800 to 1400 °C, and with alternating A3+ cation in the A2Hf2O7 host. Then, structural variations between materials were analysed by X-ray diffraction and structural refinement, while the changes in the luminescence were assessed from the Judd-Ofelt analyses of emission spectra. Nanoparticles prepared at the lowest temperature (800 °C) had the smallest particle size of ∼6 nm and showed the highest quantum efficiency when doped with 1 and 2 at.% of europium(III). Radiative transition rate and quantum efficiency of emission showed Lu2Hf2O7 > Gd2Hf2O7 > Y2Hf2O7 trend.

Spectroscopy and excitation dynamics of the trivalent lanthanides Tm(3+) and Ho(3+) in LiYF4

NASA Technical Reports Server (NTRS)

Walsh, Brian M.

1995-01-01

A detailed study of the spectroscopy and excitation dynamics Tm3+ and Ho3+ in yttrium lithium fluoride, LiYF4 (YLF), has been done. Absorption spectroscopy is utilized in the Judd-Ofelt theory to determine radiative transition rates of spontaneous emission. Luminescence spectroscopy is studied under cw diode laser excitation at 785nm. The effect of dopant ion concentration and excitation power on the observed luminescence are considered in these measurements. An analysis of these measurements have been used to determine channels of energy transfer between Tm3+ and Ho3+ ions. The temporal response of Tm and Ho in singly and co-doped YLF to pulsed laser excitation with a Ti:Al2O3 laser and a CoMgF2 laser turned to various wavelengths have also been studied. The energy transfer mechanisms of cross relaxation, upconversion, and resonant energy transfer between Tm3+ and Ho3+ ions have been modeled, and the model parameters extracted by a fitting procedure to the measured temporal response curves. Rate equation approaches to modeling are presented that result in predictions of rate constants for energy transfer processes, as well as more conventional approaches to modeling such as the Forster-Dexter models, which give the interaction strengths in terms of microscopic interaction parameters.

Lasing transition at 1.06 μm emission in Nd3+ -doped borate-based tellurium calcium zinc niobium oxide glasses for high-power solid-state lasers.

PubMed

Ravi, O; Prasad, K; Jain, Rajiv; Venkataswamy, M; Chaurasia, Shivanand; Deva Prasad Raju, B

2017-08-01

The spectroscopic properties of Tellurium Calcium Zinc Niobium oxide Borate (TCZNB) glasses of composition (in mol%) 10TeO 2  + 15CaO + 5ZnO + 10 Nb 2 O 5  + (60 - x)B 2 O 3  + Nd 2 O 3 (x = 0.1, 0.5, 1.0 or 1.5 mol%) have been investigated experimentally. The three phenomenological intensity parameters Ω 2 , Ω 4, Ω 6 have been calculated using the Judd-Ofelt theory and in turn radiative properties such as radiative transition probabilities, emission cross-sections, branching ratios and radiative lifetimes have been estimated. The trend found in the JO intensity parameter is Ω 2  > Ω 6  > Ω 4 If Ω 6  > Ω 4 , the glass system is favourable for the laser emission 4 F 3 /2  →  4 I 11 /2 in the infrared (IR) wavelength. The experimental values of branching ratio of 4 F 3 /2  →  4 I 11 /2 transition indicate favourable lasing action with low threshold power. The evaluated total radiative transition probabilities (A T ), stimulated emission cross-section (σ e ) and gain bandwidth parameters (σ e  × Δλ p ) were compared with earlier reports. An energy level analysis has been carried out considering the experimental energy positions of the absorption and emission bands. Copyright © 2016 John Wiley & Sons, Ltd.

Synthesis and Optical Spectroscopy of YPO4:Eu3+ Orange-Red Phosphors

NASA Astrophysics Data System (ADS)

Yahiaoui, Z.; Hassairi, M. A.; Dammak, M.

2017-08-01

YPO4: x mol.% Eu3+ phosphors with different dopant concentrations ( x = 3, 5, 8, 11, 13) have been synthesized via high-temperature solid-state reaction. X-ray diffraction analysis and Raman and infrared (IR) spectroscopy were applied for detailed structural characterization. Under excitation at wavelength of 395 nm, the photoluminescence spectra displayed the 5D0 → 7F J ( J = 1, 2, 3, 4) intra-4 f shell transitions related to Eu3+ ion. The radiative lifetime was estimated using the Ω 2 and Ω 4 Judd-Ofelt intensity parameters. The highest luminescence intensity was achieved for an optimal europium concentration of 11 mol.%. The critical energy-transfer distance for Eu3+ ions was evaluated to be 10.74 Å. We also studied the temperature-dependent photoluminescence and Commission Internationale de l'Éclairage chromaticity diagram. It was found that Eu3+-doped YPO4 exhibited good thermal stability and its emission intensity decreased slightly above room temperature. In addition, the color purity of this phosphor was as high as 91% for the YPO4:13% Eu3+ sample, making it a potential orange-red phosphor for application in ultraviolet-pumped white light-emitting diodes.

Luminescence properties of Eu3+ doped CdF2 single crystals

NASA Astrophysics Data System (ADS)

Boubekri, H.; Diaf, M.; Guerbous, L.; Jouart, J. P.

2018-04-01

This paper reports the photoluminescence properties of Eu3+ doped CdF2 single crystals. The pulled crystals were prepared by use of the Bridgman technique from a vacuum furnace in fluoride atmosphere. Absorption, excitation and emission spectra of the crystal doped with three Eu3+ concentrations (0.02%, 0.1% and 0.6% mol.) were recorded at room temperature. The emission spectra exhibit a strong yellow and red emissions in the spectral range 550-720 nm which are assigned to 5D0 → 7FJ (J = 1, 2, 4) transitions and a weak infrared emission around 816 nm corresponding to 5D0 → 7F6 transition. The magnetic dipole emission (5D0 → 7F1) is the most intense for each Eu3+ concentration. The Judd-Ofelt intensity parameters Ω2, Ω4, Ω6 for 4f-4f transitions of Eu3+ ions were computed from the emission spectra using the 5D0 → 7FJ (J = 1, 2, 4, 6) transitions. Via these phenomenological intensity parameters, the spontaneous emission probabilities, branching ratios, radiative lifetimes, quantum efficiencies and emission cross-sections for the main Eu3+ emitting levels are evaluated.

Spectroscopic properties of the 1.4 microm emission of Tm3+ ions in TeO2-WO3-PbO glasses.

PubMed

Balda, R; Lacha, L M; Fernández, J; Arriandiaga, M A; Fernández-Navarro, J M; Muñoz-Martin, D

2008-08-04

In this work, we report the spectroscopic properties of the infrared 3H4-->3F4 emission of Tm3+ ions in two different compositions of glasses based on TeO2, WO3, and PbO for three Tm2O3 concentrations (0.1,0.5, and 1 wt%). Judd-Ofelt intensity parameters have been determined and used to calculate the radiative transition probabilities and radiative lifetimes. The infrared emission at around 1490 nm corresponding to the 3H4-->F4 transition has two noticeable features if compared to fluoride glasses used for S-band amplifiers. On one hand, it is broader by nearly 30 nm, and on the other, the stimulated emission cross section is twice the value for fluoride glasses. Both the relative intensity ratio of the 1490 nm emission to 1820 nm and the measured lifetime of the 3H4 level decrease as concentration increases, due to the existence of energy transfer via cross-relaxation among Tm3+ ions. The analysis of the decays from the 3H4 level with increasing concentration indicates the presence of a dipole-dipole quenching process assisted by energy migration.

Synthesis and spectroscopic behavior of highly luminescent Eu 3+-dibenzoylmethanate (DBM) complexes with sulfoxide ligands

NASA Astrophysics Data System (ADS)

Niyama, E.; Brito, H. F.; Cremona, M.; Teotonio, E. E. S.; Reyes, R.; Brito, G. E. S.; Felinto, M. C. F. C.

2005-09-01

In this paper the synthesis, characterization and photoluminescent behavior of the [RE(DBM) 3L 2] complexes (RE = Gd and Eu) with a variety of sulfoxide ligands; L = benzyl sulfoxide (DBSO), methyl sulfoxide (DMSO), phenyl sulfoxide (DPSO) and p-tolyl sulfoxide (PTSO) have been investigated in solid state. The emission spectra of the Eu 3+-β-diketonate complexes show characteristics narrow bands arising from the 5D 0 → 7F J ( J = 0-4) transitions, which are split according to the selection rule for C n, C nv or C s site symmetries. The experimental Judd-Ofelt intensity parameters ( Ω2 and Ω4), radiative ( Arad) and non-radiative ( Anrad) decay rates, and R02 for the europium complexes have been determined and compared. The highest value of Ω2 (61.9 × 10 -20 cm 2) was obtained to the complex with PTSO ligand, indicating that Eu 3+ ion is in the highly polarizable chemical environment. The higher values of the experimental quantum yield ( q) and emission quantum efficiency of the emitter 5D 0 level ( η) for the Eu-complexes with DMSO, DBSO and PTSO sulfoxides suggest that these complexes are promising Light Conversion Molecular Devices (LCMDs). The lower value of quantum yield ( q = 1%), for the hydrated complex [Eu(DBM) 3(H 2O)], indicates that the luminescence quenching occurs via multiphonon relaxation by coupling with the OH-oscillators from water molecule coordinated to rare earth ion. The pure red emission of the Eu-complexes has been confirmed by ( x, y) color coordinates.

Spectroscopic properties and energy transfer parameters of Er3+-doped fluorozirconate and oxyfluoroaluminate glasses.

PubMed

Huang, Feifei; Liu, Xueqiang; Hu, Lili; Chen, Danping

2014-05-23

Er3+-doped fluorozirconate (ZrF4-BaF2-YF3-AlF3) and oxyfluoroaluminate glasses are successfully prepared here. These glasses exhibit significant superiority compared with traditional fluorozirconate glass (ZrF4-BaF2-LaF3-AlF3-NaF) because of their higher temperature of glass transition and better resistance to water corrosion. Judd-Ofelt (J-O) intensity parameters are evaluated and used to compute the radiative properties based on the VIS-NIR absorption spectra. Broad emission bands located at 1535 and 2708 nm are observed, and large calculated emission sections are obtained. The intensity of 2708 nm emission closely relates to the phonon energy of host glass. A lower phonon energy leads to a more intensive 2708 nm emission. The energy transfer processes of Er3+ ions are discussed and lifetime of Er3+:4I13/2 is measured. It is the first time to observe that a longer lifetime of the 4I13/2 level leads to a less intensive 1535 nm emission, because the lifetime is long enough to generate excited state absorption (ESA) and energy transfer (ET) processes. These results indicate that the novel glasses possess better chemical and thermal properties as well as excellent optical properties compared with ZBLAN glass. These Er3+-doped ZBYA and oxyfluoroaluminate glasses have potential applications as laser materials.

White light emission of dysprosium doped lanthanum calcium phosphate oxide and oxyfluoride glasses

NASA Astrophysics Data System (ADS)

Luewarasirikul, N.; Kim, H. J.; Meejitpaisan, P.; Kaewkhao, J.

2017-04-01

Lanthanum calcium phosphate oxide and oxyfluoride glasses doped with dysprosium oxide were prepared by melt-quenching technique with chemical composition 20La2O3:10CaO:69P2O5:1Dy2O3 and 20La2O3:10CaF2:69P2O5:1Dy2O3. The physical, optical and luminescence properties of the glass samples were studied to evaluate their potential to using as luminescence materials for solid-state lighting applications. The density, molar volume and refractive index of the glass samples were carried out. The optical and luminescence properties were studied by investigating absorption, excitation, and emission spectra of the glass samples. The absorption spectra were investigated in the UV-Vis-NIR region from 300 to 2000 nm. The excitation spectra observed under 574 nm emission wavelength showed the highest peak centered at 349 nm (6H15/2 → 6P7/2). The emission spectra, excited with 349 nm excitation wavelength showed two major peaks corresponding to 482 nm blue emission (4F9/2 → 6H15/2) and 574 nm yellow emission (4F9/2 → 6H13/2). The experimental lifetime were found to be 0.539 and 0.540 for oxide and oxyfluoride glass sample, respectively. The x,y color coordinates under 349 nm excitation wavelength were (0.38, 0.43) for both glass samples, that be plotted in white region of CIE 1931 chromaticity diagram. The CCT values obtained from the glass samples are 4204 K for oxide glass and 4228 K for oxyfluoride glass corresponding to the commercial cool white light (3100-4500 K). Judd-Ofelt theory had also been employed to obtain the J-O parameters (Ω2, Ω4 and Ω6), oscillator strength, radiative transition possibility, stimulated emission cross section and branching ratio. The Ω2 > Ω4 > Ω6 trend of J-O parameters of both glass samples may indicate the good quality of a glass host for using as optical device application. Temperature dependence of emission spectra was studied from 300 K to 10 K and found that the intensity of the emission peak was found to be increased with decreasing of the temperature. The results of the investigations in this work confirmed that the present Dy-doped lanthanum calcium phosphate oxide and oxyfluoride glasses perform high potential for using as efficient luminescence materials for solid-state lighting applications, especially for white LEDs. Furthermore, the oxyfluoride glass sample provides more luminescence potential than the oxide glass sample.

Effect of Ga2O3 on the spectroscopic properties of erbium-doped boro-bismuth glasses.

PubMed

Ling, Zhou; Ya-Xun, Zhou; Shi-Xun, Dai; Tie-Feng, Xu; Qiu-Hua, Nie; Xiang, Shen

2007-11-01

The spectroscopic properties and thermal stability of Er3+-doped Bi2O3-B2O3-Ga2O3 glasses are investigated experimentally. The effect of Ga2O3 content on absorption spectra, the Judd-Ofelt parameters Omega t (t=2, 4, 6), fluorescence spectra and the lifetimes of Er3+:4I 13/2 level are also investigated, and the stimulated emission cross-section is calculated from McCumber theory. With the increasing of Ga2O3 content in the glass composition, the Omega t (t=2, 4, 6) parameters, fluorescence full width at half maximum (FWHM) and the 4I 13/2 lifetimes of Er3+ first increase, reach its maximum at Ga2O3=8 mol.%, and then decrease. The results show that Er3+-doped 50Bi2O3-42B2O3-8Ga2O3 glass has the broadest FWHM (81nm) and large stimulated emission cross-section (1.03 x1 0(-20)cm2) in these glass samples. Compared with other glass hosts, the gain bandwidth properties of Er+3-doped Bi2O3-B2O3-Ga2O3 glass is better than tellurite, silicate, phosphate and germante glasses. In addition, the lifetime of 4I 13/2 level of Er(3+) in bismuth-based glass, compared with those in other glasses, is relative low due to the high-phonon energy of the B-O bond, the large refractive index of the host and the existence of OH* in the glass. At the same time, the glass thermal stability is improved in which the substitution of Ga2O3 for B2O3 strengthens the network structure. The suitability of bismuth-based glass as a host for a Er3+-doped broadband amplifier and its advantages over other glass hosts are also discussed.

Effect of concentration variation on 2.0 µm emission of Ho3+-doped SiO2-Al2O3-Na2CO3-SrF2-CaF2 oxyfluorosilicate glasses

NASA Astrophysics Data System (ADS)

Gelija, Devarajulu; Borelli, Deva Prasad Raju

2018-02-01

The concentration variation of Ho3+ ion-doped SiO2-Al2O3-Na2CO3-SrF2-CaF2 glasses has been prepared by conventional melt quenching method. The thermal stability of 1 mol % of Ho3+-doped oxyfluorosilicate glass has been calculated using the differential thermal analysis (DTA) spectra. The phenomenological Judd-Ofelt intensity parameters Ωλ ( λ = 2, 4 and 6) were calculated for all concentrations of Ho3+ ions. The luminescence spectra in visible region of Ho3+ ion-doped glasses were recorded under the excitation wavelength of 452 nm. The spectra consists of several intense emission bands (5F4, 5S2) → 5I8 (547 nm), 5F3 → 5I8 (647 nm), 5F5 → 5I7 (660 nm) and (5F4, 5S2) → 5I7 (750 nm) in the range 500-780 nm. The fluorescence emission at ˜2.0 µm (5I7 → 5I8) was observed under the excitation of 488 nm Ar-ion laser. The stimulated emission cross section for 5I7 → 5I8 transition (˜2.0 µm) varies from 8.46 to 9.52 × 10-21 cm2, as calculated by the Fuchtbauer-Ladenburg (FL) theory. However, Mc-Cumber theory was used to calculate emission cross section values about 4.24-5.75 × 10-21 cm2 for the 5I7 → 5I8 transition in all concentrations of Ho3+-doped oxyfluorosilicate glasses. Therefore, these results reveal that the 0.5 mol % of Ho3+-doped oxyfluorosilicate glasses, exhibiting higher emission cross section, has potentially been used for laser applications at ˜ 2.0 µm.

Fluorescence properties and white light generation from Dy3+-doped niobium phosphate glasses

NASA Astrophysics Data System (ADS)

Srihari, T.; Jayasankar, C. K.

2017-07-01

Niobium phosphate glasses (P2O5+Nb2O5+K2O + Al2O3+Dy2O3) doped with different concentrations of Dy3+ ions have been synthesized by melt quenching technique and characterized through structural and optical measurements to evaluate the fluorescence properties and find their suitability for white light emitting diodes (LEDs). Phonon energy and vibrational groups of the host matrix have been analyzed from Raman spectra. Judd-Ofelt analysis has been applied for 1.0 mol% Dy2O3-doped glass and inturn radiative properties have been evaluated for excited states of the Dy3+ ion. The higher value of stimulated emission cross-section (σe = 6.4 × 10-21 cm2) for the 4F9/2 → 6H13/2 level confirms its potentiality to be used as yellow laser. The decay curves exhibit non-exponential nature at higher concentrations (≥1 mol %) of Dy3+ ion. From the decay curve analysis, the quantum efficiency for the 4F9/2 level of 1.0 mol % Dy3+-doped glass is found to be 92%. The yellow to blue intensity ratios and chromaticity color co-ordinates are found to vary with Dy3+ ion concentrations/excitation wavelengths and are within the white light region.

The effects of Nd2O3 concentration in the laser emission of TeO2-ZnO glasses

NASA Astrophysics Data System (ADS)

Moreira, L. M.; Anjos, V.; Bell, M. J. V.; Ramos, C. A. R.; Kassab, L. R. P.; Doualan, D. J. L.; Camy, P.; Moncorgé, R.

2016-08-01

The present work reports the modification introduced by different Nd2O3 concentration on optical properties and the laser operation of Nd3+ doped (TeO2-ZnO) bulk tellurite glass. The spectroscopic data are analyzed within the Judd Ofelt formalism framework and the results are compared to the fluorescence lifetime and emission measurements to derive values for the quantum efficiency and the stimulated emission cross section of the considered 4F3/2 → 4I11/2 infrared laser transition around 1062.5 nm. Continuous-wave laser action is achieved with this bulk tellurite glass by pumping the sample inside a standard plan-concave mirror laser cavity with different output couplers. It is possible to observe coherent emission only for the lower concentration (0.5%(wt.) of Nd2 O3). Also laser action could only be observed for this sample with threshold pump power of 73 mW associated with a laser slope efficiency of 8% for an output coupler transmission of 4% indicating that TeO2-ZnO are potential materials for laser action. The results presented in this work together with those previously reported with higher concentration (1.0% (wt) of Nd2O3) determine the adequate Nd2O3 concentration for laser action and guide the correct experimental procedure for TeO2-ZnO glasses preparation.

Spectroscopic properties and energy transfer analysis of Tm3+-doped BaF2-Ga2O3-GeO2-La2O3 glass.

PubMed

Yu, Shenglei; Yang, Zhongmin; Xu, Shanhui

2010-05-01

This paper reports on the spectroscopic properties and energy transfer analysis of Tm(3+)-doped BaF(2)-Ga(2)O(3)-GeO(2)-La(2)O(3) glasses with different Tm(2)O(3) doping concentrations (0.2, 0.5, 2.0, 2.5, 3.0, 3.5, 3.5, 4.0 wt%). Mid-IR fluorescence intensities in the range of 1,300 nm-2,200 nm have been measured when excited under an 808 nm LD for all the samples with the same pump power. Energy level structure and Judd-Ofelt parameters have been calculated based on the absorption spectra of Tm(3+), cross-relaxation rates and multi-phonon relaxation rates have been estimated with different Tm(2)O(3) doping concentrations. The maximum fluorescence intensity at around 1.8 mum has been obtained in Tm(2)O(3)-3 wt% sample and the maximum value of calculated stimulated emission cross-section of Tm(3+) in this sample is about 0.48 x 10(-20) cm(2) at 1,793 nm, and there is not any crystallization peak in the DSC curve of this sample, which indicate the potential utility of Tm(3+)-doped BaF(2)-Ga(2)O(3)-GeO(2)- La(2)O(3) glass for 2.0-microm optical fiber laser.

Blue light emitting Y2O3:Tm3 + nanophosphors with tunable morphology obtained by bio-surfactant assisted sonochemical route

NASA Astrophysics Data System (ADS)

Venkatachalaiah, K. N.; Nagabhushana, H.; Darshan, G. P.; Basavaraj, R. B.; Daruka Prasad, B.; Sharma, S. C.

2017-09-01

Modified sonochemical route was used to prepare Y2O3:Tm3+ (1-11 mol%) nanophosphor using Mimosa pudica (M.P.) leaves extract as bio-surfactant. The prepared samples were exhibited high crystalline nature with various morphologies. This was due to sonochemical experimental reaction took place between cavitation bubbles and nearby solution. The average crystallite sizes of the prepared samples were about 15 nm to 21 nm as obtained from PXRD and TEM analysis. The ultraviolet visible absorption spectra showed prominent bands with an energy gap varied from 5.73 eV to 5.84 eV. Photoluminescence (PL) emission spectra shows the prominent blue light emission peak at 456 nm attributed to 1D2 → 3F4 transitions of Tm3+ ions. Judd-Ofelt intensity parameters were estimated by using PL emission spectra. The photometric characteristics of the prepared compounds were very close to the blue color of NTSC standards. So the results were fruitful in making use of Y2O3:Tm3 + nanophosphor as an alternative material for effective blue component in WLED's.

Effect of Bi2O3 on spectroscopic and structural properties of Er3+ doped cadmium bismuth borate glasses.

PubMed

Sanghi, S; Pal, I; Agarwal, A; Aggarwal, M P

2011-12-01

Glasses with composition 20CdO·xBi(2)O(3)·(79.5-x)B(2)O(3) (15≤x≤35, x in mol%) containing 0.5 mol% of Er(3+) ions were prepared by melt-quench technique (1150°C in air). The amorphous nature of the glasses was confirmed by X-ray diffraction. The spectroscopic properties of the glasses were investigated using optical absorption spectra and fluorescence spectra. The phenomenological Judd-Ofelt intensity parameters Ω(λ) (λ=2, 4, 6) were determined from the spectral intensities of absorption bands in order to calculate the radiative transition probability (A(R)), radiative life time (τ(R)), branching ratios (β(R)) for various excited luminescent states. Using the near infrared emission spectra, full width at half maxima (FWHM), stimulated emission cross-section (σ(e)) and figure of merit (FOM) were evaluated and compared with other hosts. Especially, the numerical values of these parameters indicate that the emission transition (4)I(13/2)→(4)I(15/2) at 1.506 μm in Er(3+)-doped cadmium bismuth borate glasses may be useful in optical communication. Copyright © 2011 Elsevier B.V. All rights reserved.

UV light induced red emission in Eu3+-doped zincborophosphate glasses

NASA Astrophysics Data System (ADS)

Hima Bindu, S.; Siva Raju, D.; Vinay Krishna, V.; Rajavardhana Rao, T.; Veerabrahmam, K.; Linga Raju, Ch.

2016-12-01

This paper reports the preparation of transparent zincborophosphate (ZBP) glasses doped with Eu3+ ions by the conventional melt quenching technique. The prepared glasses were characterized using powder XRD, FTIR, optical absorption, photoluminescence and decay curves. Judd-Ofelt (JO) intensity parameters calculated under various constraints using absorption and emission spectra. These JO intensity parameters have been used to predict the radiative properties such as radiative life time, branching ratios and stimulated emission cross section of the 5D0→7FJ (J = 0-4) transitions. Decay curves for the 5D0 level of Eu3+ ions shows single exponential for all concentrations. Luminescence properties of 5D0→7F2 transitions of Eu3+ions have revealed that the present ZBP:Eu3+ glasses have significant in optical applications at around 613 nm. An intense red luminescence has been observed due to 5D0→7F2 transition of Eu3+ ion in these glasses. From the CIE color coordinate diagram, it is observed that the present glass system is prominent material for red emission.

Driving the photoluminescent and structural properties of X2-Y2SiO5 by varying the dopant Dy3+ concentration towards cool WLED applications

NASA Astrophysics Data System (ADS)

Ramakrishna, G.; Nagabhushana, H.; Hareesh, K.; Sunitha, D. V.

2017-07-01

Dy3+ doped Y2SiO5 nanophosphors were synthesized by solution combustion technique using Calotropis gigantean milk latex and NaCl as fuel and flux respectively. Powder X-ray diffraction (PXRD) confirmed the formation of monoclinic X2-phase Y2SiO5 belonging to the phase group C2/c. Fourier transform infrared spectroscopy (FTIR) shows characteristic metal-oxygen (Y-O) vibration band at 721 cm-1. Transmission electron microscopic (TEM) and Scanning electron microscopic (SEM) morphological feature exhibits non-uniform almost spherical shaped nanosized particles. The photoluminescence (PL) emission peaks, recorded at 388 nm, showed radiative emissions at 483, 575 and 636 nm respectively. Judd-Ofelt (JO) analysis was carried out to estimate the radiative (AR) properties, radiative life time (τR), branching ratio (βR) and stimulated emission crossection (σλp). The CIE and CCT was estimated using McCamy empirical formula. In the beginning, the CIE co-ordinate values were lying in the light blue region. However, with increase in Dy3+ concentration the values shifted towards white region. CCT value was found to be ∼6984 K. Therefore, Y2SiO5:Dy3+ (9 mol%) can be used for cool day light and WLED applications.

Optical spectroscopy of lanthanide ions in ZnO-TeO2 glasses.

PubMed

Rolli, R; Wachtler, K; Wachtler, M; Bettinelli, M; Speghini, A; Ajò, D

2001-09-01

Zinc tellurite glasses of compositions 19ZnO-80TeO2-1Ln2O3 with Ln = Eu, Er, Nd and Tm were prepared by melt quenching. The absorption spectra were measured and from the experimental oscillator strengths of the f-->f transitions the Judd-Ofelt parameters ohm(lambda) were obtained. The values of the ohm(lambda) parameters are in the range usually observed for oxide glasses. For Nd3+ and Er3+, luminescence spectra in the near infrared were measured and the stimulated emission cross sections sigma(p) were evaluated for some laser transitions. The high values of sigma(p), especially for Nd3+, make them possible candidates for optical applications. Fluorescence line narrowing (FLN) spectra of the Eu3+ doped glass were measured at 20 K, and the energies of the Stark components of the 7F1 and 7F2 states were obtained. A crystal field analysis was carried out assuming a C2v site symmetry. The behaviour of the crystal field ratios B22/B20 and B44/B40 agrees reasonably well with the values calculated using the geometric model proposed by Brecher and Riseberg. The crystal field strength at the Eu3+ sites appears to be very low compared to other oxide glasses.

Synthesis of Gd2O3:Eu nanoplatelets for MRI and fluorescence imaging

NASA Astrophysics Data System (ADS)

Maalej, Nabil M.; Qurashi, Ahsanulhaq; Assadi, Achraf Amir; Maalej, Ramzi; Shaikh, Mohammed Nasiruzzaman; Ilyas, Muhammad; Gondal, Mohammad A.

2015-05-01

We synthesized Gd2O3 and Gd2O3 doped by europium (Eu) (2% to 10%) nanoplatelets using the polyol chemical method. The synthesized nanoplatelets were characterized by X-ray diffraction (XRD), FESEM, TEM, and EDX techniques. The optical properties of the synthesized nanoplatelets were investigated by photoluminescence spectroscopy. We also studied the magnetic resonance imaging (MRI) contrast enhancement of T1 relaxivity using 3 T MRI. The XRD for Gd2O3 revealed a cubic crystalline structure. The XRD of Gd2O3:Eu3+ nanoplatelets were highly consistent with Gd2O3 indicating the total incorporation of the Eu3+ ions in the Gd2O3 matrix. The Eu doping of Gd2O3 produced red luminescence around 612 nm corresponding to the radiative transitions from the Eu-excited state 5D0 to the 7F2. The photoluminescence was maximal at 5% Eu doping concentration. The stimulated CIE chromaticity coordinates were also calculated. Judd-Ofelt analysis was used to obtain the radiative properties of the sample from the emission spectra. The MRI contrast enhancement due to Gd2O3 was compared to DOTAREM commercial contrast agent at similar concentration of gadolinium oxide and provided similar contrast enhancement. The incorporation of Eu, however, decreased the MRI contrast due to replacement of gadolinium by Eu.

Synthesis of Gd2O3:Eu nanoplatelets for MRI and fluorescence imaging.

PubMed

Maalej, Nabil M; Qurashi, Ahsanulhaq; Assadi, Achraf Amir; Maalej, Ramzi; Shaikh, Mohammed Nasiruzzaman; Ilyas, Muhammad; Gondal, Mohammad A

2015-01-01

We synthesized Gd2O3 and Gd2O3 doped by europium (Eu) (2% to 10%) nanoplatelets using the polyol chemical method. The synthesized nanoplatelets were characterized by X-ray diffraction (XRD), FESEM, TEM, and EDX techniques. The optical properties of the synthesized nanoplatelets were investigated by photoluminescence spectroscopy. We also studied the magnetic resonance imaging (MRI) contrast enhancement of T1 relaxivity using 3 T MRI. The XRD for Gd2O3 revealed a cubic crystalline structure. The XRD of Gd2O3:Eu(3+) nanoplatelets were highly consistent with Gd2O3 indicating the total incorporation of the Eu(3+) ions in the Gd2O3 matrix. The Eu doping of Gd2O3 produced red luminescence around 612 nm corresponding to the radiative transitions from the Eu-excited state (5)D0 to the (7)F2. The photoluminescence was maximal at 5% Eu doping concentration. The stimulated CIE chromaticity coordinates were also calculated. Judd-Ofelt analysis was used to obtain the radiative properties of the sample from the emission spectra. The MRI contrast enhancement due to Gd2O3 was compared to DOTAREM commercial contrast agent at similar concentration of gadolinium oxide and provided similar contrast enhancement. The incorporation of Eu, however, decreased the MRI contrast due to replacement of gadolinium by Eu.

Spectroscopic properties and energy transfer parameters of Er3+- doped fluorozirconate and oxyfluoroaluminate glasses

PubMed Central

Huang, Feifei; Liu, Xueqiang; Hu, Lili; Chen, Danping

2014-01-01

Er3+- doped fluorozirconate (ZrF4-BaF2-YF3-AlF3) and oxyfluoroaluminate glasses are successfully prepared here. These glasses exhibit significant superiority compared with traditional fluorozirconate glass (ZrF4-BaF2-LaF3-AlF3-NaF) because of their higher temperature of glass transition and better resistance to water corrosion. Judd-Ofelt (J-O) intensity parameters are evaluated and used to compute the radiative properties based on the VIS-NIR absorption spectra. Broad emission bands located at 1535 and 2708 nm are observed, and large calculated emission sections are obtained. The intensity of 2708 nm emission closely relates to the phonon energy of host glass. A lower phonon energy leads to a more intensive 2708 nm emission. The energy transfer processes of Er3+ ions are discussed and lifetime of Er3+: 4I13/2 is measured. It is the first time to observe that a longer lifetime of the 4I13/2 level leads to a less intensive 1535 nm emission, because the lifetime is long enough to generate excited state absorption (ESA) and energy transfer (ET) processes. These results indicate that the novel glasses possess better chemical and thermal properties as well as excellent optical properties compared with ZBLAN glass. These Er3+- doped ZBYA and oxyfluoroaluminate glasses have potential applications as laser materials. PMID:24852112

Spectroscopic investigations on Pr³+ and Nd³+ doped strontium-lithium-bismuth borate glasses.

PubMed

Rajesh, D; Balakrishna, A; Seshadri, M; Ratnakaram, Y C

2012-11-01

Spectroscopic investigations on different concentrations (0.1, 0.5, 1.0, 1.5 and 2.0mol%) of Pr(3+) and Nd(3+) doped strontium lithium bismuth borate glasses have been done. X-ray diffraction, SEM with EDS, absorption and luminescence spectra were recorded for all the glass matrices and analyzed. X-ray diffraction profiles and SEM images conformed amorphous nature of investigated glass samples. EDS spectra of host glass and Pr(3+)doped glass matrices gave information about the chemical composition of glass samples. From the absorption spectra of Pr(3+) and Nd(3+) ions, Judd-Ofelt (J-O) intensity parameters (Ω(λ),λ=2, 4 and 6) have been calculated and compared with other glass matrices. The emission characteristics such as radiative lifetimes (τ(R)), measured and calculated branching ratios (β) and stimulated emission cross-sections (σ(P)) have been obtained for the observed emission transitions of Pr(3+) and Nd(3+) ions in the above glass matrix for all the concentrations. From the emission spectra of Pr(3+) and Nd(3+) doped glass matrices, the effect of concentration on the quenching of intensity of (1)D(2)→(3)H(4) transition of Pr(3+) ion and (4)F(3/2)→(4)I(9/2), (4)I(11/2) and (4)I(13/2) transitions of Nd(3+) have been studied and discussed. Copyright © 2012 Elsevier B.V. All rights reserved.

Spectroscopic investigation of zinc tellurite glasses doped with Yb(3+) and Er(3+) ions.

PubMed

Bilir, Gökhan; Kaya, Ayfer; Cinkaya, Hatun; Eryürek, Gönül

2016-08-05

This paper presents a detailed spectroscopic investigation of zinc tellurite glasses with the compositions (0.80-x-y) TeO2+(0.20) ZnO+xEr2O3+yYb2O3 (x=0, y=0; x=0.004, y=0; x=0, y=0.05 and x=0.004, y=0.05 per moles). The samples were synthesized by the conventional melt quenching method. The optical absorption and emission measurements were conducted at room temperature to determine the spectral properties of lanthanides doped zinc tellurite glasses and, to study the energy transfer processes between dopant lanthanide ions. The band gap energies for both direct and indirect possible transitions and the Urbach energies were measured from the absorption spectra. The absorption spectra of the samples were analyzed by using the Judd-Ofelt approach. The effect of the ytterbium ions on the emission properties of erbium ions was investigated and the energy transfer processes between dopant ions were studied by measuring the up-conversion emission properties of the materials. The color quality parameters of obtained visible up-conversion emission were also determined as well as possibility of using the Er(3+) glasses as erbium doped fiber amplifiers at 1.55μm in infrared emission region. Copyright © 2016 Elsevier B.V. All rights reserved.

Spectroscopic investigation of zinc tellurite glasses doped with Yb3 + and Er3 + ions

NASA Astrophysics Data System (ADS)

Bilir, Gökhan; Kaya, Ayfer; Cinkaya, Hatun; Eryürek, Gönül

2016-08-01

This paper presents a detailed spectroscopic investigation of zinc tellurite glasses with the compositions (0.80 - x - y) TeO2 + (0.20) ZnO + xEr2O3 + yYb2O3 (x = 0, y = 0; x = 0.004, y = 0; x = 0, y = 0.05 and x = 0.004, y = 0.05 per moles). The samples were synthesized by the conventional melt quenching method. The optical absorption and emission measurements were conducted at room temperature to determine the spectral properties of lanthanides doped zinc tellurite glasses and, to study the energy transfer processes between dopant lanthanide ions. The band gap energies for both direct and indirect possible transitions and the Urbach energies were measured from the absorption spectra. The absorption spectra of the samples were analyzed by using the Judd-Ofelt approach. The effect of the ytterbium ions on the emission properties of erbium ions was investigated and the energy transfer processes between dopant ions were studied by measuring the up-conversion emission properties of the materials. The color quality parameters of obtained visible up-conversion emission were also determined as well as possibility of using the Er3 + glasses as erbium doped fiber amplifiers at 1.55 μm in infrared emission region.

Studies on electronic spectral parameters of doped Nd(III) ion with therapeutically important ligands in dioxane solvent

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bajaj, Annu, E-mail: annu.bajaj11@gmail.com; Jain, Sushma

2016-05-06

The present investigation is concerened with the studies on electronic spectral parameters viz. Oscillator strength (P), Judd-Ofelt T{sub λ} (λ=2,4,6), Slater-Condon(F{sub K}),Lande(ζ{sub 4F}),Nephelauxetic ratio(β), Bonding parameter (b{sup 1/2}) and Percent covalency parameter (δ%) for Nd(III) ion complexes with the ligands having Nitrogen,Oxygen Sulphur donor sites.The variation in the values of oscillator strength explicitly shows the relative sensitivities of the 4f-4f transition as well as the specific correlation between ligand structures and nature of Nd(III) ligand interaction.

Electronic absorption spectral studies of Pr(III) chelates with some amino acids

NASA Astrophysics Data System (ADS)

Kachhawa, Chanchal; Solanki, Kanika; Bhandari, H. S.

2018-05-01

Investigations on Pr(III) systems with 1:1 metal-ligand stoichiometric ratio have been carried out in different solvents. β - Alanine, Taurine and anthranilic acid have been opted as ligands for the investigations. The Study is based on doped crystal phenomenon. The Slater-Condon, spin-orbit, nephelauxetic, bonding, Racah and Judd-Ofelt parameters have been explored during the study. Four bands for Pr(III) have been observed and recorded in the region 350 nm to 900nm. Partial regression method has been used for calculations. Use of computational chemistry has been explored in order to develop better and easier methods of calculations.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, J.; Yang, D. L.; Gong, H.

Conventional visible and novel infrared (IR) emissions of Sm{sup 3+} in heavy-metal-gallate glasses (Li{sub 2}O-K{sub 2}O-BaO-PbO-Bi{sub 2}O{sub 3}-Ga{sub 2}O{sub 3}, LKBPBG for short) with low phonon energy have been observed. Judd-Ofelt parameters {Omega}{sub 2} (3.00x10{sup -20} cm{sup 2}), {Omega}{sub 4} (5.19x10{sup -20} cm{sup 2}), and {Omega}{sub 6} (1.69x10{sup -20} cm{sup 2}) indicate a higher asymmetry and stronger covalent environment in the optical glasses. For the visible fluorescence bands peaked at 564, 601, 648, and 710 nm, the maximum stimulated emission cross-sections ({sigma}{sub e}) were derived to be 1.35x10{sup -22}, 9.21x10{sup -22}, 9.58x10{sup -22}, and 3.91x10{sup -22} cm{sup 2}, respectively, themore » values are larger than those in phosphate, oxyfluoroborate, tellurite, and calibo glasses obviously. The observed 1185 nm IR emission lies in the low-loss window of telecommunication system, and the maximum value of {sigma}{sub e} for this band was obtained to be 6.09x10{sup -23} cm{sup 2}. The characterization of multichannel radiative transitions of Sm{sup 3+} in LKBPBG glasses is beneficial in exposing its potential applications in visible and IR optoelectronic devices.« less

Spectroscopic properties of Nd3+ doped transparent oxyfluoride glass ceramics.

PubMed

Yu, Yunlong; Chen, Daqin; Ma, En; Wang, Yuansheng; Hu, Zhongjian

2007-07-01

In this paper, the spectroscopic properties of Nd(3+) doped transparent oxyfluoride glass ceramics containing LaF(3) nano-crystals were systematically studied. The formation and distribution of LaF(3) nano-crystals in the glass matrix were investigated by X-ray diffraction (XRD) and transmission electron microscopy (TEM). Based on Judd-Ofelt theory, the intensity parameters Omega(t) (t=2, 4, 6), spontaneous emission probability, radiative lifetime, radiative quantum efficiency, width of the emission line and stimulated emission cross-section of Nd(3+) were evaluated. Particularly, the effect of Nd(3+) doping level on them was discussed. With the increase of Nd(3+) concentration in the glass ceramic, the experimental luminescence lifetime, radiative quantum efficiency and stimulated emission cross-section vary from 353.4 micros, 78.3% and 1.86 x 10(-20)cm(2) to 214.7 micros, 39.9% and 1.52 x 10(-20)cm(2), respectively. The comparative study of Nd(3+) spectroscopic parameters in different hosts suggests that the investigated glass ceramic system is potentially applicable as laser materials for 1.06 microm emission.

Optical characterization of Tm(3+) doped Bi2O3-GeO2-Ga2O3 glasses in absence and presence of BaF2.

PubMed

Han, Kexuan; Zhang, Peng; Wang, Shunbin; Guo, Yanyan; Zhou, Dechun; Yu, Fengxia

2016-08-10

In this paper, Two new Bi2O3-GeO2-Ga2O3 glasses (one presence of BaF2) doped with 1mol% Tm2O3 were prepared by melt-quenching technique. Differential thermal analysis (DTA), the absorption, Raman, IR spectra and fluorescence spectra were measured. The Judd-Ofelt intensity parameters, emission cross section, absorption cross section, and gain coefficient of Tm(3+) ions were comparatively investigated. After the BaF2 introduced, the glass showed a better thermal stability, lower phonon energy and weaker OH(-) absorption coefficient, meanwhile, a larger ~1.8 μm emission cross section σem (7.56 × 10(-21) cm(2)) and a longer fluorescence lifetime τmea (2.25 ms) corresponding to the Tm(3+): (4)F3 → (3)H6 transition were obtained, which is due to the addition of fluoride in glass could reduce the quenching rate of hydroxyls and raise the cross-relaxation ((3)H6 + (3)H4 → (3)F4 + (3)F4) rate. Our results suggest that the Tm(3+) doped Bi2O3-GeO2-Ga2O3 glass with BaF2 might be potential to the application in efficient ~1.8 μm lasers system.

Novel EGCG assisted ultrasound synthesis of self-assembled Ca2SiO4:Eu(3+) hierarchical superstructures: Photometric characteristics and LED applications.

PubMed

Venkataravanappa, M; Nagabhushana, H; Darshan, G P; Daruka Prasad, B; Vijayakumar, G R; Premkumar, H B; Udayabhanu

2016-11-01

This paper reports for the first time ultrasound, EGCG assisted synthesis of pure and Eu(3+) (1-5mol%) activated Ca2SiO4 nanophosphors having self-assembled superstructures with high purity. The shape, size and morphology of the product were tuned by controlling influential parameters. It was found that morphology was highly dependent on EGCG concentration, sonication time, pH and sonication power. The probable formation mechanism for various hierarchical superstructures was proposed. The PL studies of Ca2SiO4:Eu(3+) phosphors can be effectively excited by the near ultraviolet (UV) (396nm) light and exhibited strong red emission around 613nm, which was attributed to the Eu(3+) ((5)D0→(7)F2) transition. The concentration quenching phenomenon was explained based on energy transfer between defect and Eu(3+) ions, electron-phonon coupling and Eu(3+)-Eu(3+) interaction. The Judd-Ofelt intensity parameters and radiative properties were estimated by using PL emission spectra. The photometric studies indicate that the obtained phosphors could be a promising red component for possible applications in the field of white light emitting diodes. Copyright © 2016 Elsevier B.V. All rights reserved.

Optical Studies of Nd-doped benzil, a potential luminescent and laser material

NASA Astrophysics Data System (ADS)

Noginov, M. A.; Curley, M.; Noginova, N.; Wang, W. S.; Aggarwal, M. D.

1998-08-01

Neodymium-doped benzil crystals have been synthesized and characterized for their absorption, emission, and kinetics properties. From Judd Ofelt analysis, the radiative decay time of Nd emission (peaking at 1055 nm) is estimated to be equal to 441 s. The experimental Nd lifetime (under Ar laser excitation) is equal to 19 s. The broad emission band centered at approximately 700 nm ( decay 15 ns) and the Raman scattering with characteristic frequency shift of 1600 cm 1 have been observed at excitation of benzil with 532-nm Q -switched laser pulses. We show that rare-earth-doped benzil can be considered as a potential candidate for luminescent and solid-state laser material.

Optical Studies of Nd-doped benzil, a potential luminescent and laser material.

PubMed

Noginov, M A; Curley, M; Noginova, N; Wang, W S; Aggarwal, M D

1998-08-20

Neodymium-doped benzil crystals have been synthesized and characterized for their absorption, emission, and kinetics properties. From Judd-Ofelt analysis, the radiative decay time of Nd emission (peaking at 1055 nm) is estimated to be equal to 441 mus. The experimental Nd lifetime (under Ar+ laser excitation) is equal to 19 mus. The broad emission band centered at approximately 700 nm (tau(decay) approximately 15 ns) and the Raman scattering with characteristic frequency shift of 1600 cm(-1) have been observed at excitation of benzil with 532-nm Q-switched laser pulses. We show that rare-earth-doped benzil can be considered as a potential candidate for luminescent and solid-state laser material.

Spectroscopic studies of Nd3+ doped lead tungsten tellurite glasses for the NIR emission at 1062 nm

NASA Astrophysics Data System (ADS)

Venkateswarlu, M.; Mahamuda, Sk.; Swapna, K.; Prasad, M. V. V. K. S.; Srinivasa Rao, A.; Mohan Babu, A.; Shakya, Suman; Vijaya Prakash, G.

2015-01-01

Lead Tungsten Tellurite (LTT) glasses doped with different concentrations of Nd3+ ions were prepared by using the melt quenching technique to study the absorption, emission and decay spectral profiles with an aim to understand the lasing potentialities of these glasses. From the absorption spectra, the Judd-Ofelt (J-O) parameters are evaluated and in turn used to calculate the transition probability (AR), total transition probability (AT), radiative lifetime (τR) and branching ratios (βR) for prominent emission levels of Nd3+. The emission spectra recorded for LTT glasses gives three emission transitions 4F3/2 → 4I9/2, 4F3/2 → 4I11/2 and 4F3/2 → 4I13/2 for which effective band widths (ΔλP) and stimulated emission cross-sections (σse) are evaluated. Branching ratios (βR) measured for all the LTT glasses show that 4F3/2 → 4I11/2 transition is quite suitable for lasing applications. The intensity of emission spectra increases with increase in the concentrations of Nd3+ up to 1.0 mol% and beyond concentration quenching is observed. Relatively higher emission cross-sections and branching ratios observed for the present LTT glasses over the reported glasses suggests the feasibility of using LTT glasses for infrared laser applications. From the absorption, emission and decay spectral measurements, it was found that 1.0 mol% of Nd3+ ion concentration is aptly suitable for LTT glasses to give a strong NIR laser emission at 1062 nm.

Synthesis of Systemic Functional Theory & Dynamical Systems Theory for Socio-Cultural Modeling

DTIC Science & Technology

2012-05-07

Kevin Judd Email: Kevin.Judd@uwa.edu.au Institution: University of Western Australia Mailing Address: School of Mathematics and Statistics...Performance: 6 May 2010 - 5 May 2012 Note: Kevin Judd was on extended medical leave in 2011. He did not contribute to the project during 2011-2012...the project. Marissa E Kwan Lin was the Research Associate for the project. Report Documentation Page Form ApprovedOMB No. 0704-0188 Public

Structural and luminescence behavior of Er(3+) ions doped Barium tellurofluoroborate glasses.

PubMed

Annapoorani, K; Maheshvaran, K; Arunkumar, S; Suriya Murthy, N; Marimuthu, K

2015-01-25

Er(3+) doped Barium tellurofluoroborate glasses (BTFBxE) with the chemical composition (30-x)TeO2+30B2O3+20BaO+20BaF+xEr2O3 (where x=0.01, 0.05, 0.1, 0.5, 1.0 and 2.0 in wt%) were prepared following the melt quenching technique. The different vibrational modes of borates and tellurites in the prepared glasses were explored through FTIR and Raman spectra. The optical absorption spectra have been used to determine the ionic/covalent nature of the metal-ligand bond in the prepared glasses with the help of Nephelauxetic ratio (β) and bonding parameter (δ) studies. The optical band gap of direct and indirect allowed transitions were determined from Tauc's plot and the variations of band gap energy with structural arrangements were discussed. The Urbach energy values were determined and the relatively lower values of the Urbach's energy reveal the minimal degree of disorderness in the prepared glasses. The oscillator strengths (fexp and fcal) and Judd-Ofelt (JO) intensity parameters (Ω2, Ω4 and Ω6) were calculated with the application of JO theory and the trends of the JO intensity parameters are found to be Ω2>Ω6>Ω4 for all the prepared glasses with a minimum variation in Ω2 intensity parameter values. A bright green emission was observed from the (2)H11/2+(4)S3/2→ (4)I15/2 transition and the radiative properties such as transition probability (A), stimulated emission cross-section (σP(E)), branching ratio (βr) and radiative lifetime (τ) were calculated using the JO parameters. The suitability of the prepared glasses for the fabrication of photonic devices were also discussed and reported in the present work. Copyright © 2014 Elsevier B.V. All rights reserved.

Structural and luminescence properties of samarium doped lead alumino borate glasses

NASA Astrophysics Data System (ADS)

Mohan, Shaweta; Kaur, Simranpreet; Singh, D. P.; Kaur, Puneet

2017-11-01

The study reports the effect of samarium concentration on the physical, structural and spectroscopic characteristics of samarium doped lead alumino borate glasses having composition 20PbO-(10-x)Al2O3-70B2O3-xSm2O3; x = 0.1, 0.5, 1.0 and 2.0 mol %. The glasses were fabricated by conventional melt-quenching technique and then characterized by XRD, FTIR, optical absorption and fluorescence spectra. X-ray diffraction studies confirmed the amorphous nature of the prepared glasses. FTIR spectra indicate the presence of BO3, BO4, AlO6 and a few other structural groups. Various physical properties such as density, molar volume, refractive index, rare earth ion concentration, boron-boron distance and polarizability etc. were determined using conventional methods and standard formulae. The Judd-Ofelt theory was applied on the optical absorption spectra of the glasses to evaluate the three phenomenological intensity parameters Ω2, Ω4 and Ω6. The value of Ω2 was found to be highest for glass with 1 mol% Sm2O3 and attributed to the asymmetry of the ligand field at the rare earth ion site and the rare earth oxygen (Sm-O) covalency. The calculated intensity parameters and fluorescence spectra were further used to predict the radiative transition probability (A), radiative lifetime (τR), branching ratio (βR), peak wavelength (λp), effective line widths (Δλeff) and stimulated emission cross-section (σ) for the characteristic 4G5/2 → 6H5/2, 6H7/2 and 6H9/2 transitions of the Sm3+ ion. Concentration quenching was observed for 2 mol% concentration of Sm2O3 and ascribed to energy transfer through various cross-relaxation channels between Sm3+ ions. Reasonably high values of branching ratios and stimulated emission cross-section for the prepared glasses points towards their utility in the development of visible lasers emitting in the reddish-orange spectral region. However, the glass with 1 mol% Sm2O3 was found to show better radiative properties.

Optical spectroscopy of Sm(3+) doped Na2O-ZnO-La2O3-TeO2 glasses.

PubMed

Sobczyk, Marcin

2015-10-05

Telluride glasses with the composition xSm2O3-(7-x)La2O3-3Na2O-25ZnO-65TeO2 (where x=0.1, 1, 2, 5 and 7 mol%) were obtained by the melt quenching technique. Electronic absorption and fluorescence spectra as well as fluorescence dynamics of the Sm(3+)-doped title glasses are presented and analysed in detail. A Judd-Ofelt intensity analysis of the absorption spectrum at 300 K has been applied for determination of Ωλ parameters (Ω2=3.10, Ω4=3.80, Ω6=1.61×10(-20) cm(2)) which in turn have been used for calculations of the radiative transition probabilities (AT), the natural (radiative) lifetimes (τR) of the (4)G5/2 level of Sm(3+), the fluorescence branching ratios (β) and the emission cross-sections (σem). The τR value of the (4)G5/2 level amount to 1546 μs and is slightly higher than the measured decay time of 1306 μs. With the increasing of Sm2O3 concentration from 0.1 to 7.0 mol% the experimental lifetime of the fluorescent level decreases from 1306 to 41 μs. An analysis of the non-radiative decay was based on the cross-relaxation mechanisms. The optical achieved results indicate that the investigated glasses are potentially applicable as an orange and/or red laser host. Copyright © 2015 Elsevier B.V. All rights reserved.

Structural and luminescence studies on Dy3+ doped lead boro-telluro-phosphate glasses

NASA Astrophysics Data System (ADS)

Selvi, S.; Venkataiah, G.; Arunkumar, S.; Muralidharan, G.; Marimuthu, K.

2014-12-01

This paper reports results obtained on the structural and luminescence properties of Dy3+doped lead boro-telluro-phosphate glasses prepared following the melt quenching technique. FTIR spectra exhibit the presence of B-O vibrations, P-O-P symmetric vibrations and Te-O stretching modes of TeO3 and TeO6 units. The metal-ligand bond was identified through UV-vis-NIR absorption spectra and to determine the band tailing parameter, direct and indirect band gap energy of the prepared glasses. The Judd-Ofelt (JO) intensity parameters (Ω2, Ω4 and Ω6), experimental and theoretical oscillator strengths were also determined and reported. Luminescence measurements were made to determine the transition probability (A), stimulated emission cross-section (σPE) and branching ratio (βR) for the transitions that include 4F9/2→6H11/2, 6H13/2 and 6H15/2 bands. The effect of Dy3+ ion concentration on the intensity ratio of yellow to blue emission bands has also been studied and reported. The lifetime corresponding to the 4F9/2 level of the title glasses has been found to decrease with the increase in Dy3+ ion concentration. The chromaticity coordinates (x,y) have been estimated from the luminescence spectra and the suitability of title glasses for white light applications has been analyzed using CIE chromaticity diagram. The variation of optical properties with the concentration of dysprosium oxide content in the glasses have been studied and reported.

Visible upconversion emission and non-radiative direct Yb 3+ to Er 3+ energy transfer processes in nanocrystalline ZrO 2:Yb 3+,Er 3+

NASA Astrophysics Data System (ADS)

Diaz-Torres, L. A.; Meza, O.; Solis, D.; Salas, P.; De la Rosa, E.

2011-06-01

Wide band gap Yb 3+ and Er 3+ codoped ZrO 2 nanocrystals have been synthesized by a modified sol-gel method. Under 967 nm excitation strong green and red upconversion emission is observed for several Er 3+ to Yb 3+ ions concentration ratios. A simple microscopic rate equation model is used to study the effects of non-radiative direct Yb 3+ to Er 3+ energy transfer processes on the visible and near infrared fluorescence decay trends of both Er 3+ and Yb 3+ ions. The microscopic rate equation model takes into account the crystalline phase as well as the size of nanocrystals. Nanocrystals phase and size were estimated from XRD patterns. The rate equation model succeeds to fit simultaneously all visible and near infrared fluorescence decay profiles. The dipole-dipole interaction parameters that drive the non-radiative energy transfer processes depend on doping concentration due to crystallite phase changes. In addition the non-radiative relaxation rate ( 4I11/2→ 4I13/2) is found to be greater than that estimated by the Judd-Ofelt parameters due to the action of surface impurities. Results suggest that non-radiative direct Yb 3+ to Er 3+ energy transfer processes in ZrO 2:Yb,Er are extremely efficient.

Luminescence studies on Er3+ -doped zincfluorophosphate glasses for 1.53 μm laser applications

NASA Astrophysics Data System (ADS)

Sreedhar, V. B.; Vijaya, N.; Ramachari, D.; Jayasankar, C. K.

2017-02-01

The Er3+-doped zincfluorophosphate glasses have been prepared by conventional melt-quenching technique and characterized through X-ray diffraction, differential thermal analysis, Raman, visible and near-infrared (NIR) emission spectra and decay time measurements. Judd-Ofelt intensity parameters (Ωλ, λ = 2, 4 and 6) have been derived from the absorption spectrum and inturn used to calculate the radiative properties for the fluorescent levels of Er3+ ions. The studied glasses exhibit intense green and weak red emissions under 378 nm excitation and an intense NIR emission at 1.53 μm under 980 nm laser diode excitation. The wavelength dependence of gain cross-section for different values of population inversion (γ) has been derived from the McCumber theory. Lifetime for the 4I13/2 level of Er3+ ion is found to decrease from 7.17 to 1.42 ms whereas the gain bandwidth increases from 143.5 to 263.9 × 10-28 cm3 with increase of Er3+ concentration from 0.001 to 2.0 mol %. The results indicate that the glasses may be suitable for the development of optical amplifier in the 1.53 μm optical region.

Intense green emission from Tb3+- doped Teo2-Wo3-Geo2 glasses

NASA Astrophysics Data System (ADS)

Subrahmanyam, Tallam; Gopal, Kotalo Rama; Suvarna, Reniguntla Padma; Jamalaiah, Bungala Chinna

2018-04-01

Tb3+ -doped oxyfluoro tellurite (TWGTb) glasses were prepared by conventional melt quenching technique. The Judd-Ofelt theory has been applied to evaluate the Ωλ (λ=2,4,6) intensity parameters. The TWGTb glasses exhibit 5D3 → 7F5-3 and 5D4 → 7F6-0 transitions when excited at 316 nm wavelength. The variation of intensity of 5D4 → 7F5 (Green) and 5D3 → 7F4 (Blue) transitions and the green to blue (IG/IB) intensity ratios were studied as a function of Tb3+ ions concentration. The laser characteristic parameters such as effective bandwidth (Δλeff), stimulated emission cross-section (σe), gain bandwidth (σe×Δλeff) and optical gain (σe×τR) were determined using the emission spectra and radiative parameters. The luminescence decay profiles exhibit single-exponential nature for all the samples. Based on the experimental results we suggest that the 1.0 mol% of Tb3+-doped TWGTb glass could be the suitable laser host materials to emit intense green luminescence at 545 nm.

Optical and spectroscopic properties of neodymium doped cadmium-sodium borate glasses

NASA Astrophysics Data System (ADS)

Mohan, Shaweta; Thind, Kulwant Singh

2017-10-01

Neodymium doped cadmium sodium borate glasses having composition xCdO-(40-x) Na2CO3-59.5H3BO3-0.5Nd2O3; x = 10, 20 and 30 mol% were prepared by conventional melt-quenching technique. X-ray diffraction studies confirmed the amorphous nature of the prepared glasses. Conventional methods were used to determine the physical properties such as density, molar volume, refractive index, and rare earth ion concentration. The Judd-Ofelt theory was applied on the optical absorption spectra of the glasses to evaluate the three phenomenological intensity parameters Ω2, Ω4 and Ω6. The calculated intensity parameters were further used to predict the radiative transition probability (A), radiative lifetime (τR) and branching ratio (βR) for the various fluorescent levels of Nd3+ ion in the prepared glass series. The effect of the compositional changes on the spectroscopic characteristics of Nd3+ ions have been studied and reported. The value of Ω2 is found to decrease with the decrease in the sodium content and the corresponding increase in the cadmium content. This can be ascribed to the changes in the asymmetry of the ligand field at the rare earth ion site and the change in rare earth oxygen (RE-O) covalency. Florescence spectra has been used to determine the peak wavelength (λp), effective line widths (Δλeff) and stimulated emission cross-section (σp) for the 4F3/2 → 4I9/2,4I11/2,4I13/2 transitions of the Nd3+ ion. The reasonably higher values of branching ratios and stimulated emission cross-section for the prepared glasses points towards the efficacy of these glasses as laser host materials. However, the glass with more sodium content is found to show better lasing properties.

Sensitizing effect of Ho3+ on the Er3+: 2.7 μm-emission in fluoride glass

NASA Astrophysics Data System (ADS)

Huang, Feifei; Li, Xia; Liu, Xueqiang; Zhang, Junjie; Hu, Lili; Chen, Danping

2014-03-01

The fluorescence properties of 2.7 μm emission and energy transfer mechanism of Ho3+/Er3+ co-doped fluoride glass (ZBYA) have been investigated in the present paper. Ho3+ strengthens the Er3+: 2.7 μm emission in the ZBYA glasses due to the energy transfer from Er3+ to Ho3+, while the 1.5 μm emission decreases dramatically. The optimized concentration ratio of Er3+ to Ho3+ is found to be 1:1 in our glass system. The absorption and emission spectra are tested and the sample possesses large emission cross section (16.5 × 10-21 cm2) around 2.7 μm along with larger radiative transition probability (25.11 S-1) on the basis of Judd-Ofelt and Fuchtbauer-Ladenburg theories. Additionally, the energy transfer microparameters are calculated using Förster-Dexter theory and the result shows the energy transfer coefficient of Er3+:4I13/2 → Ho3+:5I7 is 24 times larger than that of Er3+:4I11/2 → Ho3+:5I6. Our results show that Er3+: 2.7 μm emission can be sensitized by Ho3+ efficiently, and this Er3+/Ho3+-codoped fluoride glasses might have potential application in mid-infrared lasers.

Structural, optical absorption and photoluminescence spectral studies of Sm3+ ions in Alkaline-Earth Boro Tellurite glasses

NASA Astrophysics Data System (ADS)

Siva Rama Krishna Reddy, K.; Swapna, K.; Mahamuda, Sk.; Venkateswarlu, M.; Srinivas Prasad, M. V. V. K.; Rao, A. S.; Prakash, G. Vijaya

2018-05-01

Sm3+ ions doped Alkaline-Earth Boro Tellurite (AEBT) glasses were prepared by using conventional melt quenching technique and characterized using the spectroscopic techniques such as FT-IR, optical absorption, emission and decay spectral measurements to understand their utility in optoelectronic devices. From absorption spectra, the bonding parameters, nephelauxetic ratios were determined to know the nature of bonding between Sm3+ ions and its surrounding ligands. From the measured oscillator strengths, the Judd-Ofelt (J-O) intensity parameters were evaluated and in turn used to estimate various radiative parameters for the fluorescent levels of Sm3+ ions in AEBT glasses. The PL spectra of Sm3+ ions exhibit three emission bands corresponding to the transitions 4G5/2 → 6H5/2, 6H7/2 and 6H9/2 in the visible region for which the emission cross-sections and branching ratios were evaluated. The decay spectral profiles measured for 4G5/2 → 6H7/2 transition showed single exponential for lower concentration and non-exponential for higher concentration of doped rare earth ion in the as prepared glasses. Conversion of decay spectral profiles from single to non-exponential have been analyzed using Inokuti-Hirayama (I-H) model to understand the energy transfer mechanism involved in the decay process. CIE Chromaticity coordinates were measured using emission spectral data to identify the exact region of emission from the as-prepared glasses. From the evaluated radiative parameters, emission cross-sections and quantum efficiencies, it was observed that AEBT glass with 1 mol% of Sm3+ ions is more suitable for designing optoelectronic devices.

Spectroscopic studies of Sm3+ ions activated lithium lead alumino borate glasses for visible luminescent device applications

NASA Astrophysics Data System (ADS)

Deopa, Nisha; Rao, A. S.

2017-10-01

Photoluminescence (PL) characterization of Lithium Lead Alumino Borate (LiPbAlB) glasses doped with Sm3+ ions at varying concentrations have been studied by using absorption, excitation, emission, time resolved and confocal image measurements. From the absorption spectra, Judd-Ofelt (J-O) intensity parameters were evaluated and in turn used to estimate various radiative parameters for the fluorescent levels of Sm3+ ion doped LiPbAlB glasses. The PL spectra of Sm3+ ions exhibit three emission bands corresponding to the transitions 4G5/2 → 6H5/2, 6H7/2 and 6H9/2, for which the emission cross-sections and branching ratios were evaluated to know the potentialities of these materials as visible luminescent devices. The decay spectral profiles measured for 4G5/2 → 6H7/2 transition level were used to estimate quantum efficiency of the as-prepared glasses. The non-exponential decay curves observed for higher Sm3+ ion concentrations were well fitted to Inokuti-Hirayama model to understand the predominant energy transfer mechanism involved in the as-prepared glasses. CIE chromaticity coordinates and correlated color temperatures (CCT) were evaluated to understand the utility of the titled glasses in cool white light generation. The confocal images captured under 405 nm CW laser excitation show intense reddish-orange color. From the evaluated radiative parameters, emission cross-sections, quantum efficiency, CIE co-ordinates, CCT temperatures and confocal images, it was observed that LiPbAlB glass with 0.5 mol% Sm3+ ions are more suitable for w-LEDs and reddish-orange luminescent device applications.

Structural refinement, band-gap analysis and optical properties of GdAlO3 nanophosphors influenced by Dy3+ ion concentrations for white light emitting device applications

NASA Astrophysics Data System (ADS)

Jisha, P. K.; Naik, Ramachandra; Prashantha, S. C.; Nagaswarupa, H. P.; Nagabhushana, H.; Basavaraj, R. B.; Sharma, S. C.; Prasad, Daruka

2016-04-01

Nanosized GdAlO3 phosphors activated with Dy3+ were prepared by a combustion method. Synthesized phosphors were calcined at 1000 °C for 3 h in order to achieve crystallinity. Powder x-ray diffraction (XRD), scanning electron microscope (SEM) and transmission electron microscope (TEM) analysis was used to characterize the prepared product. The orthorhombic phase was observed in the XRD pattern. The particle size of the samples was calculated as around 25 nm. The SEM images show an irregular shape of the prepared nanophosphor. Functional groups of the phosphors were examined by Fourier transform infrared (FTIR) spectroscopy. Photoluminescence (PL) properties of Dy3+ doped GdAlO3 for near-ultraviolet excitation (352 nm) were studied in order to investigate the possibility of its use in white light emitting device applications. Judd-Ofelt intensity parameters, radiative transition rate (A T) and radiative lifetimes (τ rad) were evaluated from the emission spectrum by adopting a standard procedure. The Commission International de l’Eclairage (CIE) color coordinates and correlated color temperature (CCT) are studied for the optimized phosphor. It is found that the color coordinates of Dy3+ doped GdAlO3 powders fall in the white region of the CIE diagram, and the average CCT value was found to be about 6276 K. Therefore, the present phosphor is highly useful for display applications.

Rare earth-doped barium gallo-germanate glasses and their near-infrared luminescence properties.

PubMed

Pisarska, Joanna; Sołtys, Marta; Górny, Agata; Kochanowicz, Marcin; Zmojda, Jacek; Dorosz, Jan; Dorosz, Dominik; Sitarz, Maciej; Pisarski, Wojciech A

2018-08-05

Near-infrared luminescence properties of Nd 3+ and Ho 3+ ions in barium gallo-germanate glasses have been reported. Several spectroscopic parameters for Nd 3+ and Ho 3+ ions have been determined from the Judd-Ofelt analysis and absorption/luminescence measurements. Quite large luminescence lifetime, quantum efficiency and stimulated emission cross-section have been obtained for the main 4 F 3/2  →  4 I 11/2 (Nd 3+ ) and 5 I 7  →  5 I 8 (Ho 3+ ) laser transitions of rare earths in barium gallo-germanate glasses. It suggests that barium gallo-germanate glass is promising for near-infrared laser application at emission wavelengths 1064 nm (Nd 3+ ) and 2020 nm (Ho 3+ ). Copyright © 2018 Elsevier B.V. All rights reserved.

Red-emitting LaOF:Eu{sup 3+} phosphors: Synthesis, structure and their Judd–Ofelt analysis for LED applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dhananjaya, N., E-mail: ndhananjayas@gmail.com; Shivakumara, C.; Saraf, Rohit

Highlights: • Red-emitting LaOF:Eu{sup 3+} phosphors were synthesized via facile solid state route. • Judd–Ofelt intensity parameters and radiative properties were determined from PL data. • CIE color coordinates of LaOF:Eu{sup 3+} phosphor is close to the commercial red phosphors. • Eu{sup 3+}-activated LaOF phosphor is a potential candidate for the production of red component in white LEDs. - Abstract: In the present study, we have synthesized a series of La{sub 1−x}Eu{sub x}OF (0.01 ≤ x ≤ 0.09) phosphors by the conventional solid-state reaction route at relatively low temperature (500 °C) and shorter duration of 2 h. The compounds weremore » crystallized in the rhombohedral structure with the space group R-3m (No. 166). Upon UV excitation (254 nm), the photoluminescence spectra exhibit characteristic luminescence {sup 5}D{sub 0} → {sup 7}F{sub J} (J = 1, 2, 3, and 4) intra-4f shell Eu{sup 3+} ion transitions. An intense red emission peak at 610 nm was observed due to electric dipole ({sup 5}D{sub 0} → {sup 7}F{sub 2}) transition. Judd–Ofelt theory was employed to evaluate various radiative parameters such as radiative emission rates, lifetime, branching and asymmetry ratios. CIE color coordinates confirmed the red emission of the phosphors. The luminescent results reveal that LaOF:Eu{sup 3+} phosphor can be used as potential candidate for developing red component in white LED applications.« less

Structural and optical studies of Er3+-doped alkali/alkaline oxide containing zinc boro-aluminosilicate glasses for 1.5 μm optical amplifier applications

NASA Astrophysics Data System (ADS)

Kaky, Kawa M.; Lakshminarayana, G.; Baki, S. O.; Lira, A.; Caldiño, U.; Meza-Rocha, A. N.; Falcony, C.; Kityk, I. V.; Taufiq-Yap, Y. H.; Halimah, M. K.; Mahdi, M. A.

2017-07-01

In the present work, we report on the optical spectral properties of Er3+-doped zinc boro-aluminosilicate glasses with an addition of 10 mol % alkali/alkaline modifier regarding the fabrication of new optical materials for optical amplifiers. A total of 10 glasses were prepared using melt-quenching technique with the compositions (40-x)B2O3 - 10SiO2 - 10Al2O3 - 30ZnO - 10Li2O - xEr2O3 and (40-x)B2O3 - 10SiO2 - 10Al2O3 - 30ZnO - 10MgO - xEr2O3 (x = 0.1, 0.25, 0.5, 1.0, and 2.0 mol %). We confirm the amorphous-like structure for all the prepared glasses using X-ray diffraction (XRD). To study the functional groups of the glass composition after the melt-quenching process, Raman spectroscopy was used, and various structural units such as triangular and tetrahedral-borates (BO3 and BO4) have been identified. All the samples were characterized using optical absorption for UV, visible and NIR regions. Judd-Ofelt (JO) intensity parameters (Ωλ, λ = 2, 4 and 6) were calculated from the optical absorption spectra of two glasses LiEr 2.0 and MgEr 2.0 (doped with 2 mol % of Er3+). JO parameters for LiEr 2.0 and MgEr 2.0 glasses follow the trend as Ω6>Ω2>Ω4. Using Judd-Ofelt intensity parameters, we obtained radiative probability A (S-1), branching ratios (β), radiative decay lifetimes τrad (μs) of emissions from excited Er+3 ions in LiEr 2.0 and MgEr 2.0 to all lower levels. Quantum efficiency (η) of 4I13/2 and 4S3/2 levels for LiEr 2.0 and MgEr 2.0 with and without 4D7/2 level was calculated using the radiative decay lifetimes τrad. (μs) and measured lifetimes τexp. (μs). We measured the visible photoluminescence under 377 nm excitation for both LiEr and MgEr glass series within the region 390-580 nm. Three bands were observed in the visible region at 407 nm, 530 nm, and 554 nm, as a result of 2H9/2 → 4I15/2, 2H11/2 → 4I15/2 and 4S3/2 → 4I15/2 transitions, respectively. Decay lifetimes for emissions at 407 nm, 530 nm, and 554 nm were measured and they show single exponential behavior for all the LiEr and MgEr glass series. From the photoluminescence and radiative decay lifetimes (τrad), we calculated the full-width at half-maximum (FWHM), emission cross-section (σPE) and bandwidth gain (FWHM × σPE) parameters. Near-infrared photoluminescence under 980 nm excitation was measured for all the LiEr and MgEr glass series in the region 1420-1620 nm. NIR emissions show a broadband centered at ∼1530 nm due to the transition of Er3+: 4I13/2 → 4I15/2. Decay lifetimes for NIR emission at ∼1530 nm were measured and they show a quite exponential nature for all the LiEr and MgEr glass series. From the NIR emission spectra and decay lifetimes, we calculated the full-width at half-maximum (FWHM), the emission cross-section (σPE) and the bandwidth gain (FWHM × σPE) for the NIR emission and it shows FWHM of 50-70 nm for prepared glasses, emission cross-section of (∼3.5) × 10-20 cm2, while bandwidth gain was (∼25) × 10-26 cm3.

Optical and spectroscopic study of erbium doped calcium borotellurite glasses

NASA Astrophysics Data System (ADS)

Gomes, J. F.; Lima, A. M. O.; Sandrini, M.; Medina, A. N.; Steimacher, A.; Pedrochi, F.; Barboza, M. J.

2017-04-01

In this study, 10CaF2 - (29.9-0.4x)CaO - (60-0.6x)B2O3 - xTeO2 - 0,1Er2O3 (x = 10, 16, 22, 30 and 50 mol %) glasses were synthesized, and their optical and spectroscopic properties were investigated. X-ray diffraction, density, glass transition temperature (Tg), crystallization temperature (Tx), refraction index, luminescence, radiative lifetime and optical absorption measurements were carried out. Molar volume (Vm), thermal stability (Tx-Tg), electronic polarizability (αm), optical bang gap energy (Eg) and Judd-Ofelt (JO) parameters Ωt (2,4,6) were also calculated. The results are discussed in terms of tellurium oxide content. The increase of TeO2 in the glasses composition increases density, refractive index and electronic polarizability. The optical band gap energy decreases varying from 3.37 to 2.71 eV for the glasses with 10 and 50 mol% of TeO2, respectively. The optical absorption coefficient spectra show characteristic bands of Er3+ ions. Furthermore, these spectra in NIR region show a decrease of hydroxyl groups as a function of TeO2 addition. Luminescence intensity and radiative lifetimes at 1530 nm show an increasing with the TeO2 content. The JO parameters of Er:CaBTeX glasses follow the trend Ω2 > Ω4 > Ω6 and the quality factor values (Ω4/Ω6) were between 1.37 and 3.07. By comparing the measured lifetime with the calculated radiative decay time, quantum efficiency was calculated. The luminescence emission intensity at 1530 nm decreases with the increase of temperature. The lifetime values show a slight trend to decrease with the temperature increase, from 300 to 420 K, for all the samples.

Optical properties of Sm3+ -doped TeO2sbnd WO3sbnd GeO2 glasses for solid state lasers

NASA Astrophysics Data System (ADS)

Subrahmanyam, T.; Gopal, K. Rama; Suvarna, R. Padma; Jamalaiah, B. Chinna; Rao, Ch Srinivasa

2018-03-01

Sm3+ -doped oxyfluoride tellurite-tungsten (TWGSm) glasses were prepared by conventional melt quenching method. The optical properties were investigated through photoluminescence excitation, emission and luminescence decay analysis. The optical band gap energy was determined as ∼3.425 eV for 1.0 mol% of Sm3+ -doped TWGSm glass. Upon 404 nm excitation, the TWGSm glasses emit luminescence through 4G5/2 → 6H5/2 (563 nm), 4G5/2 → 6H7/2 (600 nm), 4G5/2 → 6H9/2 (645 nm) and 4G5/2 → 6H11/2 (705 nm) transitions. The Judd-Ofelt analysis was performed using absorption spectrum and obtained radiative parameters were used to estimate the laser characteristics of present glasses. The concentration of Sm3+ has been optimized as 1.0 mol% for efficient luminescence. The luminescence decay of 4G5/2 emission level was studied by monitoring the emission and excitation wavelengths at 600 and 404 nm, respectively. The experimental lifetime of 4G5/2 level was decrease with increase of Sm3+ concentration. The 1.0 mol% of Sm3+ -doped TWGSm glass could be the best choice for solid state visible lasers to emit orange luminescence.

Spectroscopic attributes of Sm3+ doped magnesium zinc sulfophosphate glass: Effects of silver nanoparticles inclusion

NASA Astrophysics Data System (ADS)

Ahmadi, F.; Hussin, R.; Ghoshal, S. K.

2017-11-01

We report the modified optical properties of Sm3+ doped magnesium zinc sulfophosphate glass system with silver nanoparticles (Ag NPs) inclusion. Three glass samples were prepared using melt quenching method and characterized. TEM images revealed the nucleation of Ag NPs with average diameter ≈12.50 nm. The UV-Vis-NIR spectra showed thirteen absorption bands. The surface plasmon resonance (SPR) band of Ag NPs was manifested at 446 nm. FTIR spectra disclosed the bonding vibrations for P-O bonds, P-O-P linkages, and PO2 units. Ag NPs concentration dependent bonding parameters and Judd-Ofelt (JO) intensity parameters were calculated. The JO parameter Ω2 was reduced with the increase of Ag NPs contents, indicating the ionicity and symmetry enhancement between Sm3+ ions with their surrounding ligands. The emission spectra of all samples under the excitation wavelength of 402 nm exhibited four significant peaks centered at 562, 599, 644 and 702 nm which are allocated to 4G5/2 →6H5/2, 6H7/2, 6H9/2 and 6H11/2 transitions, respectively. Inclusion of Ag NPs was discerned to augment the luminescence intensity by a factor of two, which was majorly ascribed to the local field effect of Ag NPs and subsequent energy transfer from the NPs to Sm3+ ions.

Spectroscopic investigations of neodymium doped barium bismuth fluoroborate glasses

NASA Astrophysics Data System (ADS)

Mariselvam, K.; Arun Kumar, R.; Manasa, P.

2018-06-01

A new series of neodymium doped barium bismuth fluoroborate glasses with the chemical composition of (70-x)H3BO3 + 5Bi2O3 + 10BaCO3 + 7.5CaF2 + 7.5ZnO + xNd2O3 (where x = 0.05, 0.1, 0.25, 0.5, 1, 2 (in wt.%) have been prepared by the conventional melt quenching method. The powder X-ray diffraction pattern confirms the amorphous nature of the prepared glasses. The Urbach energy reveals the minimum disorderness of the glass samples. Judd-Ofelt intensity parameters (Ωλ = 2, 4 and 6) were derived from the absorption spectrum and were used to calculate the emission properties. The near infrared emission spectra recorded with 808 nm laser diode excitation for different concentrations of Nd3+ ions and the emission for the 4F3/2 → 4I11/2 transition at 1060 nm found to be high intense. The measured decay curves for 4F3/2 fluorescent level exhibit single exponential nature with shortening of lifetime with increase in concentration. The laser parameters such as stimulated emission cross-section, branching ratios, gain band width and optical gain values are found to be high for BBFB:Nd3+ (0.5 wt%) glass. Hence, the results suggested that the present BBFB:Nd3+ (0.5 wt%) glass could be used as an efficient infrared laser source around 1.06 μm region.

Spectroscopic investigations of Nd3+ doped Lithium Lead Alumino Borate glasses for 1.06 μm laser applications

NASA Astrophysics Data System (ADS)

Deopa, Nisha; Rao, A. S.; Gupta, Mohini; Vijaya Prakash, G.

2018-01-01

Neodymium doped lithium lead alumino borate glasses were synthesized with the molar composition 10Li2Osbnd 10PbOsbnd (10-x) Al2O3sbnd 70B2O3sbnd x Nd2O3 (where, x = 0.1, 0.5, 1.0, 1.5, 2.0 and 2.5 mol %) via conventional melt quenching technique to understand their lasing potentialities using the absorption, emission and photoluminescence decay spectral measurements. The oscillator strengths measured from the absorption spectra were used to estimate the Judd-Ofelt intensity parameters using least square fitting procedure. The emission spectra recorded for the as-prepared glasses under investigation exhibit two emission transitions 4F3/2 → 4I11/2 (1063 nm) and 4F3/2 → 4I9/2 (1350 nm) for which radiative parameters have been evaluated. The emission intensity increases with increase in Nd3+ ion concentration up to 1 mol % and beyond concentration quenching took place. The decay profile shows single exponential nature for lower Nd3+ ion concentration and non-exponential for higher concentration. To elucidate the nature of energy transfer process, the non-exponential decay curves were well fitted to Inokuti-Hirayama model. The relatively higher values of emission cross-sections, branching ratios and quantum efficiency values obtained for 1.0 mol% of Nd3+ ions in LiPbAlB glass suggests it's aptness in generating lasing action at 1063 nm in NIR region.

Ce3+/Yb3+/Er3+ triply doped bismuth borosilicate glass: a potential fiber material for broadband near-infrared fiber amplifiers

PubMed Central

Chu, Yushi; Ren, Jing; Zhang, Jianzhong; Peng, Gangding; Yang, Jun; Wang, Pengfei; Yuan, Libo

2016-01-01

Erbium doped bismuth borosilicate (BBS) glasses, possessing the broadest 1.55 μm near infrared (NIR) emission band among oxide glasses, stand out as excellent fiber material for optical fiber amplifiers. In this work, we demonstrate that both broadened and enhanced NIR emission of Er3+ can be obtained by sensibly combining the effects such as mixed glass former effect, phonon-assisted energy transfer (PAET) and de-excitation effect induced by codopant. Specially, by codoping CeO2 in a controlled manner, it leads to not only much improved optical quality of the glasses, enhanced NIR emission, but also significantly suppressed energy transfer up-conversion (ETU) luminescence which is detrimental to the NIR emission. Cerium incorporated in the glasses exists overwhelmingly as the trivalent oxidation state Ce3+ and its effects on the luminescence properties of Er3+ are discussed. Judd-Ofelt analysis is used to evaluate gain amplification of the glasses. The result indicates that Ce3+/Yb3+/Er3+ triply doped BBS glasses are promising candidate for erbium doped fiber amplifiers. The strategy described here can be readily extended to other rare-earth ions (REs) to improve the performance of REs doped fiber lasers and amplifiers. PMID:27646191

Absorption spectral analysis of 4f-4f transitions for the complexation of Pr(III) and Nd(III) with thiosemicarbazide in absence and presence of Zn(II) in aqueous and organic solvents

NASA Astrophysics Data System (ADS)

Anita, K.; Rajmuhon Singh, N.

2011-10-01

The complexation of thiosemicarbazide with Pr(III) and Nd(III) in absence and presence of Zn(II), a soft metal ion in aqueous and organic solvents like CH 3OH,CH 3CN, dioxane (C 4H 8O 2) and DMF (C 3H 7NO) and their equimolar mixtures are discussed by employing absorption difference and comparative absorption spectrophotometry. Complexation of thiosemicarbazide with Pr(III) and Nd(III) is indicated by the changes in the absorption intensity following the subsequent changes in the oscillator strength of different 4f-4f bands and Judd-Ofelt intensity ( Tλ) parameters. The other spectral parameters like energy interaction parameters namely Slater-Condon ( Fk), Racah ( Ek), Lande ( ξ4f), Nephelauxetic ratio ( β) and bonding parameters ( b1/2) are further computed to explain the nature of complexation. The difference in the energy parameters with respect to donor atoms and solvents reveal that the chemical environment around the lanthanide ions has great impact on f-f transition and any change in the environment result in modification of the spectra. Various solvents and their equimolar mixtures are also used to discuss the participation of solvents in the complexation.

A Transformation Yielding an Additive Representation of Data in a Two-Way Array.

DTIC Science & Technology

1980-08-15

Psychological Association 1200 17th Street N.W. 1 Dr. Gary Marco Washington, DC 20036 Educational Testing Service Princeton, NJ 08450 Dr. Wilson A. Judd...ADA,11 b6b PORTLAND STATE UNIV OR DEPT OF PSYCHOLOGY F/G 12/1 A TRANSFORMATION YILLDING AN ADDITIVE REPRESENTATION OF DATA IN--ETC(U) AUG bO J A PAUL...DATA IN A TWO-WAY ARRAY James A. Paulson Psychology Department Portland State University Approved for public release; distribution unlimited

Photofunctional Eu3+/Tb3+ hybrids through sulfoxide linkages: coordination bonds construction, characterization and luminescence.

PubMed

Guo, Lei; Yan, Bing; Liu, Jin-Liang

2011-05-14

New kinds of organic-inorganic hybrid materials consisting of rare earth (Eu(3+), Tb(3+)) complexes covalently bonded to a silica-based network have been obtained by a sol-gel approach. Three novel versatile molecular building blocks containing sulfoxide organic units have been synthesized by methylene modification reaction, which are used as the ligands of rare earth ions and also as siloxane network precursors. The obtained hybrids are characterized by chemical analysis and spectroscopic methods such as FTIR and UV; XRD and SEM. Photoluminescence measurements on the prepared hybrids were performed showing the intra-4f(n) emission in the visible (Eu(3+), Tb(3+)) region and in all the cases being sensitized by the sulfoxide ligands. The emission quantum efficiency and the Judd-Ofelt intensity parameters of Eu(3+) hybrid materials were also investigated in detail.

Synthesis and near-infrared fluorescence of K5NdLi2F10 nanocrystals and their dispersion with high doping concentration and long lifetime.

PubMed

Duan, Weikuan; Zhang, Yanyan; Wang, Zhongyue; Jiang, Jingyi; Liang, Chen; Wei, Wei

2014-06-07

K5NdLi2F10 nanocrystals were synthesized by a novel synthetic route in the liquid phase, which could improve the morphology and reduce the size effectively, for the first time. The luminescence intensities of the K5NdLi2F10 nanocrystals and their dispersion in polyethylene glycol 400 (PEG-400) approximate to that of neodymium doped phosphate glass (3 mol%), while the lifetimes of the nanocrystals alone and when dispersed with Nd(3+) ions (1 × 10(20) cm(-3)) are 303.4 μs and 174.6 μs respectively. Based on the Judd-Ofelt analysis, the emission quantum yield of the dispersion reaches 39.57%. In all, the K5NdLi2F10 nanocrystals and their dispersion have promising applications as liquid laser materials and biological fluorescent markers.

Thermal properties and optical transition probabilities of Tm3 + doped TeO2-WO3 glass.

PubMed

Cenk, S; Demirata, B; Oveçoglu, M L; Ozen, G

2001-10-01

Glasses with the composition of (1 - x)TeO2 + (x)WO3, where x = 0.15, 0.25 and 0.3 were prepared and, their thermal and absorption measurements were carried out. Differential thermal analysis (DTA) curves taken in the 23-600 degrees C temperature range with a heating rate of 10 degrees C/min reveal a change in the value of the glass transition temperature, Tg, while crystallization was not observed for the glasses containing a WO3 content of more than 15 mol%. All the glasses were found to be moisture-resistant. The absorption bands corresponding to the absorption of the 1G4, 3F2, 3F3 and 3F4, 3H5 and 3H4 levels from the 3H6 ground level of the Tm3+ ion were observed in the optical absorption spectra. Integrated absorption cross-sections of each band except that of 3H5 level was found to vary with the glass composition. Judd-Ofelt analysis was carried out for the samples doped with 1.0 mol% Tm2O3. The omega2 parameter shows the strongest dependence on the host composition and it increases with the increasing WO3 amount. The value of omega4 increases rather slowly while the value of omega6 is practically independent of the composition. The strong dependence of the parameter omega2 indicates that this parameter is related to the structural change and the symmetry of the local environment of the Tm3+ ions in this glass.

Optical spectroscopy and luminescence properties of Ho3+ doped zinc fluorophosphate (ZFP) glasses for green luminescent device applications

NASA Astrophysics Data System (ADS)

Reddy Prasad, V.; Damodaraiah, S.; Ratnakaram, Y. C.

2018-04-01

Ho3+ doped zinc fluorophosphate (ZFP) glasses with molar chemical compositions, (60-x) NH4H2PO4+20ZnO+10BaF2+10NaF+xHo2O3 (where x = 0.1, 0.3, 0.5, 1.0 and 1.5 mol%) were prepared by melt quenching technique. These glasses were characterized through physical, structural, optical, excitation, luminescence and decay curve analysis. From the absorption spectra, spectral intensities (fexp and fcal), Judd-Ofelt intensity parameters (Ω2, Ω4 and Ω6), radiative transition probabilities (AT), radiative lifetimes (τR) and branching ratios (βR) were evaluated for all Ho3+ doped ZFP glass matrices. From the photoluminescence spectra, peak stimulated emission cross-sections (σP) were calculated for all Ho3+ doped ZFP glasses. The Ho3+ doped ZFP glasses show strong green emission at 545 nm and red emission at 656 nm under excitation, 450 nm. The measured lifetimes (τmeas) of (5S2)5F4 level of Ho3+ doped ZFP glasses were obtained from decay profiles. The CIE color coordinates of Ho3+ doped ZFP glasses were calculated from emission spectra and 1.0 mol% of Ho3+ doped ZFP glass matrix gives green emission. Hence, these results confirm that the Ho3+ doped ZFP glasses could be considered as a promising candidate for visible green laser applications.

Structural and spectroscopic characteristics of Eu3+-doped tungsten phosphate glasses

NASA Astrophysics Data System (ADS)

Dousti, M. Reza; Poirier, Gael Yves; de Camargo, Andrea Simone Stucchi

2015-07-01

Tungsten based phosphate glasses are interesting non-crystalline materials, commonly known for photochromic and electrochromic effects, but also promising hosts for luminescent trivalent rare earth ions. Despite very few reports in the literature, association of the host´s functionalities with the efficient emissions of the dopant ions in the visible and near-infrared spectra could lead to novel applications. This work reports the preparation and characterization of glasses with the new composition 4(Sb2O3)96-x(50WO3 50NaPO3)xEu2O3 where x = 0, 0.1, 0.25, 0.5 and 1.0 mol%, obtained by the melt quenching technique. The glasses present large density (∼4.6 g cm-3), high glass transition temperature (∼480 °C) and high thermal stability against crystallization. Upon excitation at 464 nm, the characteristic emissions of Eu3+ ions in the red spectral region are observed with high intensity. The Judd-Ofelt intensity parameters Ω2 = 6.86 × 10-20, Ω4 = 3.22 × 10-20 and Ω6 = 8.2 × 10-20 cm2 were calculated from the emission spectra and found to be higher than those reported for other phosphate glass compositions. An average excited state lifetime value of 1.2 ms, was determined by fitting the luminescence decay curves with single exponential functions and it is comparable or higher than those of other oxide glasses.

Optical absorption and gamma-radiation-shielding parameter studies of Tm3+-doped multicomponent borosilicate glasses

NASA Astrophysics Data System (ADS)

Lakshminarayana, G.; Sayyed, M. I.; Baki, S. O.; Lira, A.; Dong, M. G.; Kaky, Kawa M.; Kityk, I. V.; Mahdi, M. A.

2018-05-01

Different concentrations (0.1‒2.0 mol%) of Tm3+-doped multicomponent borosilicate glasses with 10 mol% Li2O (alkali) or MgO (alkaline) have been synthesized and their optical absorption and radiation shielding features were studied. For both Li2O and MgO series 0.5 mol% Tm3+-doped glass samples, the evaluated Ωλ ( λ = 2, 4, and 6) Judd-Ofelt (JO) intensity parameters from experimental oscillator strengths were used in estimating the radiative transition probabilities ( A R), branching ratios ( β R), and radiative lifetimes ( τ R) for several emission transitions. Using the XCOM software, the mass attenuation coefficients ( µ/ ρ) for all the fabricated glasses were evaluated within the 0.015‒10 MeV energy range. Also, the ( µ/ ρ) values were calculated at 0.356, 0.662, 1.173, and 1.33 MeV photon energies by MCNP5 simulation code and the results were compared with those obtained by XCOM. The ( µ/ ρ) values for Li2O, as well as MgO series glasses, increase with the addition of Tm2O3 and these values for MgO series glasses are slightly higher with respect to Li2O series glasses. From the ( µ/ ρ) values, effective atomic number ( Z eff), half-value layer (HVL), and mean free path (MFP) were calculated and the HVL and MFP results revealed that high-energy photons have more penetration into a glass sample compared to low-energy photons. Further, geometric progression (GP) fitting method was utilized to calculate the exposure buildup factor (EBF) within the 0.015‒15 MeV energy range. The 2.0 mol% Tm2O3-doped glasses show a better ability to attenuate gamma-rays in comparison to other glass samples, so the addition of Tm2O3 content leads to improvement of the shielding efficiency of the prepared glasses.

Optical and luminescence properties of Dy3+ ions in phosphate based glasses

NASA Astrophysics Data System (ADS)

Rasool, Sk. Nayab; Rama Moorthy, L.; Jayasankar, C. K.

2013-08-01

Phosphate glasses with compositions of 44P2O5 + 17K2O + 9Al2O3 + (30 - x)CaF2 + xDy2O3 (x = 0.05, 0.1, 0.5, 1.0, 2.0, 3.0 and 4.0 mol %) were prepared and characterized by X-ray diffraction (XRD), differential thermal analysis (DTA), Fourier transform infrared (FTIR), optical absorption, emission and decay measurements. The observed absorption bands were analyzed by using the free-ion Hamiltonian (HFI) model. The Judd-Ofelt (JO) analysis has been performed and the intensity parameters (Ωλ, λ = 2, 4, 6) were evaluated in order to predict the radiative properties of the excited states. From the emission spectra, the effective band widths (Δλeff), stimulated emission cross-sections (σ(λp)), yellow to blue (Y/B) intensity ratios and chromaticity color coordinates (x, y) have been determined. The fluorescence decays from the 4F9/2 level of Dy3+ ions were measured by monitoring the intense 4F9/2 → 6H15/2 transition (486 nm). The experimental lifetimes (τexp) are found to decrease with the increase of Dy3+ ions concentration due to the quenching process. The decay curves are perfectly single exponential at lower concentrations and gradually changes to non-exponential for higher concentrations. The non-exponential decay curves are well fitted to the Inokuti-Hirayama (IH) model for S = 6, which indicates that the energy transfer between the donor and acceptor is of dipole-dipole type. The systematic analysis of revealed that the energy transfer mechanism strongly depends on Dy3+ ions concentration and the host glass composition.

Compositional dependence of red luminescence from Eu3+ ions doped single and mixed alkali fluoro tungsten tellurite glasses

NASA Astrophysics Data System (ADS)

Annapurna Devi, C. h. B.; Mahamuda, Sk.; Swapna, K.; Venkateswarlu, M.; Srinivasa Rao, A.; Vijaya Prakash, G.

2017-11-01

Trivalent europium ions doped single and mixed alkali fluoro tungsten tellurite glasses have been prepared via melt quenching method and characterized by using Raman, optical absorption, excitation, emission and time resolved spectral measurements to understand their utility in visible red emission. Raman spectrum is used to identify different functional groups present in the as prepared glasses. The optical absorption spectra recorded for all the glasses show six bands corresponding to the transitions 7F0→6D2, 7F0→6D1, 7F1→6D1, 7F0→6D0, 7F0→7F6, and 7F1→7F6. An excitation spectrum is used to measure the electron-phonon coupling strength 'g' and phonon energy of the glass host 'hω'. The photoluminescence (PL) spectra measured under 464 nm excitation show eight luminescence peaks related to the transitions 5D1→7F0 (509 nm), 5D1→7F1 (537 nm), 5D1→7F2 (556 nm), 5D0→7F0 (580 nm), 5D0→7F1 (592 nm), 5D0→7F2 (614 nm), 5D0→7F3 (652 nm) and 5D0→7F4 (701 nm) in all the glasses under investigation. Utilizing the Judd-Ofelt (J-O) parameters evaluated from the PL spectra, various radiative properties have been evaluated. From the decay spectra, experimental lifetimes were measured which are in turn used to evaluate the quantum efficiencies and non-radiatve decay rates in the as prepared glasses. The branching ratios, stimulated emission cross-section, quantum efficiency, colour co-ordinates and confocal images captured to confirm the suitability of these glasses for visible red luminescent devices.

Optical properties of Nd3+ doped barium lithium fluoroborate glasses for near-infrared (NIR) emission

NASA Astrophysics Data System (ADS)

Mariselvam, K.; Arun Kumar, R.; Suresh, K.

2018-04-01

The neodymium doped barium lithium fluoroborate (Nd3+: BLFB) glasses with the chemical composition (70-x) H3BO3 - 10 Li2CO3 - 10 BaCO3- 5 CaF2-5 ZnO - x Nd2O3 (where x = 0.05, 0.1, 0.25, 0.5, 1, 2 in wt %) have been prepared by the conventional melt quenching technique and characterised through optical absorption, near infrared emission and decay-time measurements. The x-ray diffraction studies confirm the amorphous nature of the prepared glasses. The optical absorption spectra and emission spectra were recorded in the wavelength ranges of 190-1100 nm. The optical band gap (Eg) and Urbach energy (ΔE) values were calculated from the absorption spectra. The Judd-Ofelt intensity parameters were determined from the systematic analysis of the absorption spectrum of neodymium ions in the prepared glasses. The emission spectra exhibited three prominent peaks at 874, 1057, 1331 nm corresponding to the 4F3/2 → 4I9/2, 11/2, 13/2 transitions levels respectively in the near infrared region. The emission intensity of the 4F3/2 → 4I11/2 transition increases with the increase in neodymium concentration up to 0.5 wt% and the concentration quenching mechanism was observed for 1 wt% and 2 wt% concentrations. The lifetime of the 4F3/2 level was found to decrease with increasing Nd3+ ion concentration. The nature of energy transfer process was a single exponential curve which was studied for all the glasses and analysed.

Gamma-radiation effects on luminescence properties of Eu3+ activated LaPO4 phosphor

NASA Astrophysics Data System (ADS)

Vujčić, Ivica; Gavrilović, Tamara; Sekulić, Milica; Mašić, Slobodan; Putić, Slaviša; Papan, Jelena; Dramićanin, Miroslav D.

2018-05-01

Eu3+ activated LaPO4 phosphors were prepared by a high-temperature solid-state method and irradiated to different high-doses gamma-radiation in the 0-4 MGy range. No effects of high-doses of high-energy radiation on phosphor's morphology and structure were observed, as documented by electron microscopy and X-ray diffraction measurements. On the other hand, photoluminescence measurements showed that emission properties of phosphor were affected by gamma-radiation; changes in radiative properties being prominent for absorbed radiation doses up to 250 kGy after which no additional changes are observed. Judd-Ofelt analysis of emission spectra is performed to thoroughly investigate radiative properties of phosphors. Analysis showed that radiative transition probability of Eu3+ emission decreases while non-radiative probability increases upon gamma-irradiation. Quantum efficiency of emission is decreased from about 46% to 35% when Eu3+ doped LaPO4 powders are exposed to gamma-radiation of 250 kGy dose, showing no additional decrease for higher gamma-radiation doses.

Fluorescence investigation of Ho3+ in Yb3+ sensitized mixed-alkali bismuth gallate glasses.

PubMed

Lin, H; Zhang, Y Y; Pun, E Y B

2008-12-15

Efficient 2.0 microm infrared and visible upconversion emissions have been observed in Ho3+/Yb3+ co-doped mixed-alkali bismuth gallate (LKBBG) glasses having a maximum-phonon energy of 673 cm(-1). The Judd-Ofelt parameters Omega2, Omega4 and Omega6 of Ho3+ indicate that there is a high asymmetry and strong covalent environment in LKBBG glasses. The large absorption and emission cross-sections of Yb3+ confirm that it is a suitable sensitizer for capturing and transferring pump energy to Ho3+. The emission cross-section profile for the 5I7-->5I8 transition is derived using the reciprocity method and the peak value is 5.54 x 10(-21)cm2, which is much larger than the value in fluorozircoaluminate glasses. LKBBG glasses exhibit low maximum-phonon energy and large refractive index, and it is possible to achieve an effective 1.66 microm U-band emission of Ho3+ under 900 nm laser radiation.

Excited-state absorption and fluorescence dynamics of Er3+:KY3F10

NASA Astrophysics Data System (ADS)

Labbé, C.; Doualan, J. L.; Moncorgé, R.; Braud, A.; Camy, P.

2018-05-01

We report here on a complete investigation of the excited-state absorption and fluorescence dynamics of Er3+ doped KY3F10 single crystals versus dopant concentrations and optical excitation conditions. Radiative and effective (including non-radiative relaxations) emission lifetimes and branching ratios are determined from a Judd-Ofelt analysis of the absorption spectra and via specific fluorescence experiments using wavelength selective laser excitations. Excited-state absorption and emission spectra are registered within seven spectral domains, i.e. 560 nm, 650 nm, 710 nm, 810 nm, 970 nm, 1550 nm and 2750 nm. A maximum gain cross-section of 0.93 × 10-21 cm2 is determined at the potential laser wavelength of 2.801 μm for a population ratio of 0.48. Saturation of fluorescence intensities and variations of population ratios versus pumping rates are registered and confronted with a rate equation model to derive the rates of the most important up-conversion and cross-relaxation energy transfers occurring at high dopant concentrations.

Optical spectroscopy of BaY2F8:Dy3+

NASA Astrophysics Data System (ADS)

Parisi, Daniela; Toncelli, Alessandra; Tonelli, Mauro; Cavalli, Enrico; Bovero, Enrico; Belletti, Alessandro

2005-05-01

The optical spectra of the BaY2F8:Dy3+ laser crystal have been investigated in the 5000-30 000 cm-1 range. The Judd-Ofelt parametrization scheme has been applied to the analysis of the room temperature absorption spectra. The calculated radiative lifetime of the 4F9/2 state is 1.48 ms. Decay curves of the visible emission have been measured as a function of the temperature for two different Dy3+ concentrations (0.5 and 4.4%). In the case of the diluted crystal the emission profiles are single exponential with decay times consistent with the radiative lifetime. The decay curves of the concentrated crystal are not exponential and they obey the Inokuti-Hirayama model for energy transfer for an electric dipole-dipole interaction in the absence of diffusion among the donors. The emission cross section at 575 nm has been estimated using the integral β-τ method in order to assess the potentialities of this compound as a solid state laser material in the yellow region.

Computation of energy interaction parameters as well as electric dipole intensity parameters for the absorption spectral study of the interaction of Pr(III) with L-phenylalanine, L-glycine, L-alanine and L-aspartic acid in the presence and absence of Ca 2+ in organic solvents

NASA Astrophysics Data System (ADS)

Moaienla, T.; Singh, Th. David; Singh, N. Rajmuhon; Devi, M. Indira

2009-10-01

Studying the absorption difference and comparative absorption spectra of the interaction of Pr(III) and Nd(III) with L-phenylalanine, L-glycine, L-alanine and L-aspartic acid in the presence and absence of Ca 2+ in organic solvents, various energy interaction parameters like Slater-Condon ( FK), Racah ( Ek), Lande factor ( ξ4f), nephelauxetic ratio ( β), bonding ( b1/2), percentage-covalency ( δ) have been evaluated applying partial and multiple regression analysis. The values of oscillator strength ( P) and Judd-Ofelt electric dipole intensity parameter Tλ ( λ = 2, 4, 6) for different 4f-4f transitions have been computed. On analysis of the variation of the various energy interaction parameters as well as the changes in the oscillator strength ( P) and Tλ values reveal the mode of binding with different ligands.

Spectroscopic study of trivalent praseodymium in barium yttrium fluoride

NASA Astrophysics Data System (ADS)

Bowlby, Brian Edward

1998-09-01

This work investigates the spectroscopic properties of trivalent praseodymium (Pr3+) in barium yttrium fluoride (BaY2F8). Two doping concentrations were studied: BaY2F8:Pr3+ (.3%) and BaY2F8:Pr3+ (1%). Absorption spectra were taken at 77K and 300K and these were then used to calculate the Judd-Ofelt coefficients for both samples. These coefficients were then used to calculate the theoretical lifetimes and radiative branching ratios for all manifolds. Continuous luminescence spectra and lifetime measurements were also performed, and from these, experimentally determined values for the branching ratio and lifetimes were determined. These were then compared to their theoretical counterparts. It was found that while the theory gave values that were qualitatively correct, the quantitative correlation between theory and experiment shows the complexity of the physical reality and the difficulty of synthesizing an encompassing theoretical model. Absorption spectra and continuous luminescence spectra were also used to determine the energy levels of all manifolds in both samples. A total of 59 energy levels in 11 manifolds were identified in the BaY2F8:Pr3+ (1%) sample, while 51 levels in 11 manifolds were identified in the BaY2F8:Pr3+ (.3%) sample. Finally, the effects of temperature on the line width and line position for several radiative transitions was studied. It was found that while most transitions exhibited the expected broadening and shifting towards longer wavelengths at higher temperatures (a 'red shift'), the transition from the 3P0 level to the 3H4 ground state showed a shift towards shorter wavelengths at higher temperature (a 'blue shift'). Again this highlights the complexity of the ion- host interaction.

AWARE Wide Field View

DTIC Science & Technology

2016-04-29

G. Anderson, S. D. Feller, E . M. Vera , H. S. Son, S.-H. Youn, J. Kim, M. E . Gehm, D. J. Brady, J. M. Nichols, K. P. Judd, M. D. Duncan, J. R...scale in monocentric gigapixel cameras." Applied Optics 50(30): 5824-5833. Tremblay, E . J., et al. (2012). "Design and scaling of monocentric...cameras. Optomechanical Engineering 2013. A. E . Hatheway. 8836. Youn, S. H., et al. (2013). Efficient testing methodologies for microcameras in a

Optical spectra and emission characteristics of terbium-doped potassium-lead double chloride crystals (KPb2Cl5:Tb3+)

NASA Astrophysics Data System (ADS)

Tkachuk, A. M.; Ivanova, S. E.; Mirzaeva, A. A.; Isaenko, L. I.

2017-05-01

Optical transitions in KPb2Cl5:Tb3+ crystals are studied experimentally and theoretically. The absorption cross-section spectra are plotted and the oscillator strengths of transitions from the ground terbium state to excited multiplets are determined. Intensity parameters Ωt for KPC:Tb3+ are determined by the Judd-Ofelt method to be Ω2 = 2.70 × 10-20 cm2, Ω4 = 7.0 × 10-20 cm2, and Ω6 = 0.72 × 10-20 cm2. These values were used to calculate such characteristics of spontaneous radiative transitions as oscillator strengths, probabilities of radiative transitions, and radiative lifetimes. The emission spectra of KPb2Cl5:Tb3+ crystals upon UV excitation and the decay kinetics of luminescence from the excited 5 D 3 and 5 D 4 levels are studied experimentally, the lifetimes of these levels are determined, and the dependences of the rates of nonradiative relaxation from the excited 7 F j ( j = 0-5), 5 D 4, and 5 D 3 levels to lower-lying terbium levels are calculated. It is shown that the population of the 5 D 4 level in KPC:Tb3+ crystals occurs according to a cascade scheme, which leads to quenching of the 5 D 3 level. The calculated data agree well with the known experimental rates of multiphonon nonradiative transitions for Dy:KPC, Nd:KPC, Er:KPC, Tb:KPB, and Nd:KPB crystals. It is shown that transitions in the near-IR (3-6 μm) region in double halide crystals (MPb2Hal5) are almost unquenched and the rates of nonradiative relaxation of excited levels spaced by energy gaps Δ E ji > 1000 cm-1 are W ji NR < 103s-1. This circumstance suggests that it is possible to obtain stimulated emission in KPb2Cl5:RE3+ crystals in the IR spectral region up to 6 μm.

Investigations on the spectroscopic properties of Dy3 + ions doped Zinc calcium tellurofluoroborate glasses

NASA Astrophysics Data System (ADS)

Karthikeyan, P.; Arunkumar, S.; Annapoorani, K.; Marimuthu, K.

2018-03-01

A new series of Dy3 + doped (30-x)B2O3 + 30TeO2 + 20CaCO3 + 10ZnO + 10ZnF2 + xDy2O3 (x = 0.01, 0.1, 0.5, 1, 2 and 3 in wt%) Zinc calcium tellurofluoroborate glasses were prepared and their structural, luminescence and excited state dynamics have been studied and reported. The structural properties have been characterized through XRD and FTIR studies to confirm the amorphous nature and to explore the presence of fundamental stretching vibrations. The bonding parameters (δ and β), optical band gap, Urbach's energy, oscillator strengths and Judd-Ofelt (JO) intensity parameters were calculated from the absorption spectra. The JO intensity parameters and the Y/B intensity ratio values have been used to explore the nature of the bonding and asymmetry around the Dy-ligand field environment. The luminescence properties of the present Dy3 + doped glasses have been analyzed through luminescence excited state dynamics and radiative properties such as transition probability (A), stimulated emission cross-section (σPE) branching ratio (β) and radiative lifetime (τR) values. The combination of dominant blue (4F9/2 → 6H15/2) and yellow (4F9/2 → 6H13/2) emissions generates white light emission in the CIE chromaticity diagram thus suggests that the present Dy3 + doped glasses are suitable for white light applications. The lifetime of the 4F9/2 excited state is found to decrease with the increase in Dy3 + ion content and the concentration quenching of the Dy3 + ions emission could be ascribed due to the resonant energy transfer and cross-relaxation processes. The non-exponential behavior of the decay curves has been analyzed with Inokuti-Hirayama model and the interaction between the Dy3 + ions is of electric dipole-dipole in nature.

Positive influence of Tm3+ on effective Er3+: 3 μm emission in fluoride glass under 980 nm excitation

NASA Astrophysics Data System (ADS)

Huang, Feifei; Wang, Tao; Guo, Yanyan; Lei, Ruoshan; Xu, Shiqing

2017-05-01

Er3+ and Tm3+ singly doped and codoped new fluoride glasses were prepared by traditional melt-quenching method. Efficient 3 μm emission was obtained under 980 nm laser excitation. It is worthy to notice that one of the two ions can be the sensitizer to the other one by depressing the Er3+: 1.5 μm emission through the energy transfer process from Er3+:4I13/2 level to Tm3+:3F4 level. On the basis of measured absorption spectra, the Judd-Ofelt intensity parameters and radiation emission probability were calculated to evaluate the spectroscopic properties. Additionally, the micro-parameters together with the phonon assistance of Er3+:4I13/2 → Tm3+:3F4 and Er3+:4I11/2 → Tm3+:3H5 processes were quantitatively analyzed by using Dexter model. The theoretical micro-parameters results meet well with the experiments which indicates that Er3+/Tm3+ codoped fluoride glass is a potential kind laser glass for 3 μm laser.

The enhanced and broadband near-infrared emission in Pr3+/Nd3+ co-doped tellurite glass

NASA Astrophysics Data System (ADS)

Zhou, Zizhong; Zhou, Yaxun; Cheng, Pan; Zhou, Minghan; Su, Xiue; Li, Jun

2017-11-01

This paper reports an enhanced and broadband near-infrared fluorescence emission in the Pr3+/Nd3+ co-doped tellurite glass, which was prepared using melt-quenching technique. Under the excitation of 488 nm laser diode (LD), three near-infrared emission bands at around 0.9, 1.04 and 1.30 μm from 3P1,0 → 1G4, 1G4→3H4 and 1G4→3H5 radiative transitions respectively were observed in the Pr3+ single-doped glass, and the fluorescence intensities increased further with the introduction of Nd3+ ions, which is mainly attributed to the energy transfers from Nd3+ to Pr3+ emissions. Meanwhile, the spectral overlapping of Pr3+:1G4→3H4 and Nd3+:4F3/2 → 4I11/2 radiative transitions resulted in a broadband emission ranging from 1000 to 1100 nm, whose full-width at half-maximum (FWHM) reached about 66 nm. Additionally, the spectroscopic properties of Nd3+ and Pr3+ ions were analyzed using Judd-Ofelt theory and the thermal stability property of prepared glass was characterized by the differential scanning calorimeter (DSC) measurement, and larger than 134 °C for the difference ΔT(=Tx -Tg) was observed, which indicates its feasibility for later fiber drawing. The enhanced fluorescence and broadband emission indicate that Pr3+/Nd3+ co-doped tellurite glass can be applied in the near-infrared band tunable lasers and broadband optical amplifiers.

Judd's Debt to Wundt

ERIC Educational Resources Information Center

Dunkel, Harold B.

1977-01-01

Charles Judd identified closely with Wilhelm Wundt's philosophy and general psychological position. This article traces Judd's views on the American educational system in the early part of this century, some of the persistent themes that were part of Judd's thought, and Wundt's influence on Judd's thinking. Also discusses Judd's efforts to collect…

Laboratory Test Requirements for Marine Shock Isolation Seats

DTIC Science & Technology

2015-05-01

presented at Sensors Expo Chicago , June 9, 2008. 7. Judd, Bob, Everything You Ever Wanted to Know about Data Acquisition, Parts One and Two, United...Washington, DC 20593-7324 Attn: David Shepard Defense Technical Information Center 8725 John J. Kingman Road Fort Belvoir, VA 22060-6218 # # 2

Structural and optical properties of Dy3+ doped Aluminofluoroborophosphate glasses for white light applications

NASA Astrophysics Data System (ADS)

Vijayakumar, M.; Mahesvaran, K.; Patel, Dinesh K.; Arunkumar, S.; Marimuthu, K.

2014-11-01

Dy3+ doped Aluminofluoroborophosphate glasses (BPAxD) have been prepared following conventional melt quenching technique and their structural and optical properties were explored through XRD, FTIR, optical absorption, excitation, emission and decay measurements. The coexistence of BO3 groups in borate rich domain and BO4 groups in phosphate rich domain have been confirmed through vibrational energy analysis. Negative bonding parameter (δ) values indicate that, the metal-ligand environment in the prepared glasses is of ionic in nature. The oscillator strength and the luminescent intensity Ωλ (λ = 2, 4 and 6) parameters are calculated using Judd-Ofelt theory. The radiative properties such as transition probability (A), stimulated emission cross-section (σpE) and branching ratios (β) have been calculated using JO intensity parameters and compared with the reported Dy3+ doped glasses. Concentration effect on Y/B intensity ratios and the CIE chromaticity coordinates were calculated for the generation of white light from the luminescence spectra. The color purity and the correlated color temperature were also calculated and the results are discussed in the present work. The decay of the 4F9/2 excited level is found to be single exponential for lower concentration and become non-exponential for higher concentration. The non-exponential behavior arises due to the efficient energy transfer between the Dy3+ ions through various non-radiative relaxation channels and the decay of the 4F9/2 excited level have been analyzed with IH model. Among the prepared glasses, BPA0.5D glass exhibits higher σpE, βR, σpE×σpE, σpE×Δλeff and η values for the 6H13/2 emission band which in turn specifies its suitability for white LEDs, laser applications and optical amplifiers.

Structural and luminescence studies of Ho{sup 3+}-doped zinc-aluminium-sodium-phosphate (ZANP) glasses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brahmachary, K.; Rajesh, D.; Ratnakaram, Y. C., E-mail: ratnakaramsvu@gmail.com

Trivalent holmium doped zinc-aluminium-sodium-phosphate (ZANP) glasses were prepared by conventional melt-quenching technique and characterized for their structural and luminescence properties. The amorphous nature, elemental analysis and thermal stability of the glasses were studied by using X-ray diffraction, energy dispersive spectrum and differential scanning calorimetry analysis, respectively. The absorption and fluorescence spectra have been recorded at room temperature. Based on the absorption spectra, the Judd-Ofelt parameters and radiative parameters such as spontaneous transition probabilities (A{sub R}), branching ratios (β{sub R}), radiative lifetimes (τ{sub R}) were calculated and discussed. From the emission spectra emission peak positions (λ{sub P}), effective bandwidths (Δλ{sub eff})more » and stimulated emission cross-sections (σ{sub P}) were calculated for the observed emission transitions,{sup 5}S{sub 2} ({sup 5}F{sub 4}→{sup 5}I{sub 8}) and {sup 5}F{sub 5}→{sup 5}I{sub 8} in all the glass samples. The stimulated emission cross-section is higher for ZANPHo10 glass matrix and so it may be useful for laser excitation.« less

Optical Features of Efficient Europium(III) Complexes with β-Diketonato and Auxiliary Ligands and Mechanistic Investigation of Energy Transfer Process.

PubMed

Bala, Manju; Kumar, Satish; Taxak, V B; Boora, Priti; Khatkar, S P

2016-09-01

Two new europium (III) complexes have been synthesized with 1,3-[bis(4-methoxyphenyl)]propane-1,3-dionato (HBMPD) as main ligand and 2,2'-bipyridyl (bipy) or 1,10-phenanthroline (phen) as an auxiliary ligand. The main ligand HBMPD has been synthesized by ecofriendly microwave approach and complexes by solution precipitation method. The resulting materials are characterized by IR, (1)H-NMR, elemental analysis, X-ray diffraction, UV-visible and TG-DTG techniques. The photoluminescence (PL) spectroscopy depicts the detail analysis of photophysical properties of the complexes, their results show that the ligand interact with Eu (III) ion which act as antenna and transfers the absorbed energy to the central europium(III) ion via sensitization process efficiently. As a consequence of this interaction, these materials exhibit excellent luminescent intensity, long decay time (τ), high quantum efficiency (η) and Judd-Ofelt intensity parameter (Ω2). The CIE coordinates fall under the deep red region, matching well with the NTSC (National Television Standard Committee) standard. Hence, these highly efficient optical materials can be used as a red component in organic light emitting diodes (OLEDs) and full color flat panel displays.

Energy transfer characteristics of silicate glass doped with Er3+, Tm3+, and Ho3+ for ˜2 μm emission

NASA Astrophysics Data System (ADS)

Li, Ming; Liu, Xueqiang; Guo, Yanyan; Hu, Lili; Zhang, Junjie

2013-12-01

A Er3+/Tm3+/Ho3+ tri-doped silicate glass with good thermal stability is prepared by melt-quenching method. Efficient ˜2 μm emission is observed under 808 nm laser excitation. It is found that the 2.0 μm emission of Ho3+ can be enhanced under the excitation at 808 nm by incorporating Er3+ and Tm3+. Based on the measurement of absorption spectra, the Judd-Ofelt intensity parameters, radiation emission probability, and branching ratio are calculated to evaluate the spectroscopic properties simultaneously. The maximum value of emission cross section of Ho3+ is 3.54 × 10-21 cm2 at 2008 nm. Additionally, the phonon assistance and the micro-parameters in the energy transfer process are quantitatively analyzed by using Dexter model. The energy transfer coefficient from Tm3+ to Ho3+ can reach as high as 21.44 × 10-40 cm6/s, respectively. The emission property together with good thermal property indicates that Er3+/Tm3+/Ho3+ tri-doped silicate glass is a potential kind of laser glass for efficient 2 μm laser.

Spectroscopy and enhanced frequency upconversion in Nd3+-Yb3+ codoped TPO glasses: energy transfer and NIR to visible upconverter.

PubMed

Azam, Mohd; Rai, Vineet Kumar; Mohanty, Deepak Kumar

2017-09-22

TeO 2 -Pb 3 O 4 (TPO) glasses codoped with Nd 3+ and Yb 3+ ions have been fabricated by conventional melting technique. The absorption, emission and excitation spectra of the samples have been recorded. The optical band gap in both the doped/codoped glasses is found to be ∼3.31 eV. Judd-Ofelt analysis has been carried out by using the absorption spectrum of 0.8 mol% Nd 3+ doped glass to determine the radiative properties viz radiative transition probabilities, branching ratios, radiative lifetimes, quality factor and emission cross sections of some emitting levels for Nd 3+ ions. The radiative transition probability for the 4 G 7/2  →  4 I 9/2 transition (∼1926 Hz) is found to be maximum compared to other 4 G 5/2  →  4 I 9/2 (∼1622 Hz) and 4 F 5/2  →  4 I 9/2 (∼865 Hz) transitions. Upconversion (UC) luminescence of the samples has been examined by the 980 nm CW diode laser excitation. Effect of addition of Yb 3+ ions in the Nd 3+ doped glasses on UC emission intensity has been discussed. The UC emission intensity corresponding to the green, red and NIR bands in the codoped glass has been enhanced by ∼17, ∼12 and ∼42 times as compared to that of the Nd 3+ singly doped glass. The quantum efficiency for the 4 G 7/2 level is found to be ∼32%. The nephelauxetic ratio, bonding parameter and covalency of Nd 3+ ions have been found positive which represents the covalent bonding between Nd 3+ ion and oxygen atom. The colour tunability from yellowish-green to dominant green region has been obtained in the optimized codoped TPO glass.

Spectroscopy and enhanced frequency upconversion in Nd3+-Yb3+ codoped TPO glasses: energy transfer and NIR to visible upconverter

NASA Astrophysics Data System (ADS)

Azam, Mohd; Rai, Vineet Kumar; Mohanty, Deepak Kumar

2017-09-01

TeO2-Pb3O4 (TPO) glasses codoped with Nd3+ and Yb3+ ions have been fabricated by conventional melting technique. The absorption, emission and excitation spectra of the samples have been recorded. The optical band gap in both the doped/codoped glasses is found to be ˜3.31 eV. Judd-Ofelt analysis has been carried out by using the absorption spectrum of 0.8 mol% Nd3+ doped glass to determine the radiative properties viz radiative transition probabilities, branching ratios, radiative lifetimes, quality factor and emission cross sections of some emitting levels for Nd3+ ions. The radiative transition probability for the 4G7/2 → 4I9/2 transition (˜1926 Hz) is found to be maximum compared to other 4G5/2 → 4I9/2 (˜1622 Hz) and 4F5/2 → 4I9/2 (˜865 Hz) transitions. Upconversion (UC) luminescence of the samples has been examined by the 980 nm CW diode laser excitation. Effect of addition of Yb3+ ions in the Nd3+ doped glasses on UC emission intensity has been discussed. The UC emission intensity corresponding to the green, red and NIR bands in the codoped glass has been enhanced by ˜17, ˜12 and ˜42 times as compared to that of the Nd3+ singly doped glass. The quantum efficiency for the 4G7/2 level is found to be ˜32%. The nephelauxetic ratio, bonding parameter and covalency of Nd3+ ions have been found positive which represents the covalent bonding between Nd3+ ion and oxygen atom. The colour tunability from yellowish-green to dominant green region has been obtained in the optimized codoped TPO glass.

Structural and photoluminescence properties of stannate based displaced pyrochlore-type red phosphors: Ca(3-x)Sn₃Nb₂O₁₄:xEu³⁺.

PubMed

Sreena, T S; Prabhakar Rao, P; Francis, T Linda; Raj, Athira K V; Babu, Parvathi S

2015-05-14

New stannate based displaced pyrochlore-type red phosphors, Ca(3-x)Sn3Nb2O14:xEu(3+), were prepared via a conventional solid state method. The influence of partial occupancy of Sn in both A and B sites of the pyrochlore-type oxides on the photoluminescence properties was studied using powder X-ray diffraction, FT-Raman, transmission electron microscopy, scanning electron microscopy with energy dispersive spectrometry, UV-visible absorption spectroscopy, and photoluminescence excitation and emission spectra with lifetime measurements. The structural analysis establishes that these oxides belong to a cubic displaced pyrochlore type structure with a space group Fd3̄m. These phosphors exhibit strong absorptions at near UV and blue wavelength regions and emit intense multiband emissions due to Eu(3+ 5)D0-(7)F(0, 1, 2) transitions. The absence of characteristic MD transition splitting points out that local cation disorder exists in this type of displaced pyrochlores, reducing the D(3d) inversion symmetry, which is not evidenced by such disorder in the X-ray diffraction analysis. The unusual forbidden intense sharp (5)D0-(7)F0 transition indicates single site occupancy of Eu(3+) with a narrower range of bonding environment, preventing the cluster formation. This is supported by the stable (5)D0 lifetime with Eu(3+) concentration. The Judd-Ofelt intensity parameter assessment corroborates these results. The CIE color coordinates of these phosphors were found to be (0.60, 0.40), which are close to the NTSC standard values (0.67, 0.33) for a potential red phosphor.

Understanding the complexation of Eu3+ with potential ligands used for preferential separation of lanthanides and actinides in various stages of nuclear fuel cycle: A luminescence investigation.

PubMed

Sengupta, Arijit; Kadam, R M

2017-02-15

A systematic photoluminescence based investigation was carried out to understand the complexation of Eu 3+ with different ligands (TBP: tri-n-butyl phosphate, DHOA: di-n-hexyl octanamide, Cyanex 923: tri-n-alkyl phosphine oxide and Cyanex 272: Bis (2,4,4 trimethyl) pentyl phosphinic acid) used for preferential separation of lanthanides and actinides in various stages of nuclear fuel cycle. In case of TBP and DHOA complexes, 3 ligand molecules coordinated in monodentate fashion and 3 nitrate ion in bidentate fashion to Eu 3+ to satisfy the 9 coordination of Eu. In case of Cyanex 923 and Cyanex 272 complexes, 3 ligand molecules, 3 nitrate ion and 3 water molecules coordinated to Eu 3+ in monodentate fashion. The Eu complexes of TBP and DHOA were found to have D 3h local symmetry while that for Cyanex 923 and Cyanex 272 were C 3h . Judd-Ofelt analysis of these systems revealed that the covalency of EuO bond followed the trend DHOA>TBP>Cyanex 272>Cyanex 923. Different photophysical properties like radiative and non-radiative life time, branching ratio for different transitions, magnetic and electric dipole moment transition probabilities and quantum efficiency were also evaluated and compared for these systems. The magnetic dipole transition probability was found to be almost independent of ligand field perturbation while electric dipole transition probability for 5 D 0 - 7 F 2 transition was found to be hypersensitive with ligand field with a trend DHOA>TBP>Cyanex 272>Cyanex 923. Copyright © 2016 Elsevier B.V. All rights reserved.

Understanding the complexation of Eu3 + with potential ligands used for preferential separation of lanthanides and actinides in various stages of nuclear fuel cycle: A luminescence investigation

NASA Astrophysics Data System (ADS)

Sengupta, Arijit; Kadam, R. M.

2017-02-01

A systematic photoluminescence based investigation was carried out to understand the complexation of Eu3 + with different ligands (TBP: tri-n-butyl phosphate, DHOA: di-n-hexyl octanamide, Cyanex 923: tri-n-alkyl phosphine oxide and Cyanex 272: Bis (2,4,4 trimethyl) pentyl phosphinic acid) used for preferential separation of lanthanides and actinides in various stages of nuclear fuel cycle. In case of TBP and DHOA complexes, 3 ligand molecules coordinated in monodentate fashion and 3 nitrate ion in bidentate fashion to Eu3 + to satisfy the 9 coordination of Eu. In case of Cyanex 923 and Cyanex 272 complexes, 3 ligand molecules, 3 nitrate ion and 3 water molecules coordinated to Eu3 + in monodentate fashion. The Eu complexes of TBP and DHOA were found to have D3h local symmetry while that for Cyanex 923 and Cyanex 272 were C3h. Judd-Ofelt analysis of these systems revealed that the covalency of Eusbnd O bond followed the trend DHOA > TBP > Cyanex 272 > Cyanex 923. Different photophysical properties like radiative and non-radiative life time, branching ratio for different transitions, magnetic and electric dipole moment transition probabilities and quantum efficiency were also evaluated and compared for these systems. The magnetic dipole transition probability was found to be almost independent of ligand field perturbation while electric dipole transition probability for 5D0-7F2 transition was found to be hypersensitive with ligand field with a trend DHOA > TBP > Cyanex 272 > Cyanex 923. Supplementary Table 2: Determination of inner sphere water molecules from the different empirical formulae reported in the literature.

Dual color emitting Eu doped strontium orthosilicate phosphors synthesized by bio-template assisted ultrasound for solid state lightning and display applications.

PubMed

Venkataravanappa, M; Nagabhushana, H; Daruka Prasad, B; Darshan, G P; Basavaraj, R B; Vijayakumar, G R

2017-01-01

A novel Sr 2 SiO 4 :Eu (1-5mol %) superstructures (SS) were synthesized using bio-sacrificial A.V. gel assisted ultrasound method. Powder X-ray diffraction patterns confirmed the presence of both α and β phase formation. It was evident that the morphological growth was highly reliant on A.V. gel concentration, sonication time, pH and sonication power. The formation mechanisms for different hierarchical SS were proposed. From diffuse reflectance spectra, the energy band gap was estimated and found to be ∼4.70-5.11eV. The photoluminescence emission spectra for the excitation at 392nm, shows characteristic emission peaks at 593, 613, 654 and 702nm which were attributed to 5 D 0 → 7 F 0 , 7 F 1, 7 F 2 and 7 F 3 transitions of Eu 3+ ions respectively. Conversely, when the samples were subjected to the heat treatment at 850°C for 3h under argon atmosphere, display an intense broad emission peak with two de-convoluted peaks at 490 and 550nm due to 4f 6 5d 1 →4f 1 ( 8 S 7/2 ) transitions of Eu 2+ ions. The concentration quenching phenomenon was discussed which attributes to energy transfer, electron-phonon coupling and ion-ion interaction. The Judd-Ofelt intensity parameters and other radiative properties were estimated by using emission spectra. The CIE chromaticity coordinate values of Sr 2 SiO 4 :Eu 2+ and Eu 3+ nanophosphors were located in green and red regions respectively. The calculated CCT and CRI values specify that the present phosphor can be fairly useful for both green and red components of white LED's. Luminescence decay and quantum yield suggest the suitability of this phosphor as an efficient luminescent medium for light emitting diodes. Overall, the results elucidated a rapid, environmentally benign, cost-effective and convenient method for Sr 2 SiO 4 :Eu 3+ synthesis and for the possible applications such as solid state lighting and display devices. Copyright © 2016 Elsevier B.V. All rights reserved.

Effect of silver nanoparticles on the 1.53 μm fluorescence in Er3+/Yb3+ codoped tellurite glasses

NASA Astrophysics Data System (ADS)

Wu, Libo; Zhou, Yaxun; Zhou, Zizhong; Cheng, Pan; Huang, Bo; Yang, Fengjing; Li, Jun

2016-07-01

Improving the spectroscopic properties of rare earth (RE) doped glass materials is a challenging task. In the present work the metallic silver nanoparticles (Ag NPs) were embedded into Er3+/Yb3+ codoped tellurite glasses with composition TeO2-Bi2O3-TiO2, prepared using melt-quenching and subsequent heat-treated techniques, and the improved effect of Ag NPs on the 1.53 μm band fluorescence of Er3+ ions was investigated. About 24 h heat-treatment of Er3+/Yb3+ codoped tellurite glass containing 1 mol % amount of AgNO3 at the temperature 370 °C yielded the well-dispersed and near-spherical Ag NPs with ∼11.4 nm average diameter as evidenced by transmission electron microscopy (TEM) image. The intense 1.53 μm band fluorescence was observed in the prepared Er3+/Yb3+ codoped tellurite glasses under the excitation of 980 nm and was further improved with the presence of Ag NPs in the glass matrix, which is attributed to the enhanced local electric field around doped RE ions induced by Ag NPs and the possible energy transfer from Ag NPs to Er3+ ions. The enhanced local electric field was well demonstrated by comparing the variation of emission spectra of hypersensitive probe Eu3+ ions in tellurite glasses with and without Ag NPs. From the Judd-Ofelt analysis, it was also found that the value of Ω6 intensity parameter increased slightly with the increase of Ag NPs concentration in a certain range, also confirming the possibility of realizing strong fluorescence emission. In addition, the amorphous structural nature was demonstrated by the measured X-ray diffraction (XRD) patterns with no sharp diffraction peak. The enhanced 1.53 μm band fluorescence indicates that the Er3+/Yb3+ codoped tellurite glass with an appropriate amount of Ag NPs is a promising candidate for the development of Er3+-doped fiber amplifiers (EDFAs) applied in the WDM systems.

Full-profile fitting of emission spectrum to determine transition intensity parameters of Yb3 +:GdTaO4

NASA Astrophysics Data System (ADS)

Zhang, Qingli; Sun, Guihua; Ning, Kaijie; Shi, Chaoshu; Liu, Wenpeng; Sun, Dunlu; Yin, Shaotang

2016-11-01

The Judd-Ofelt theoretic transition intensity parameters of luminescence of rare-earth ions in solids are important for the quantitative analysis of luminescence. It is very difficult to determine them with emission or absorption spectra for a long time. A “full profile fitting” method to obtain in solids with its emission spectrum is proposed, in which the contribution of a radiative transition to the emission spectrum is expressed as the product of transition probability, line profile function, instrument measurement constant and transition center frequency or wavelength, and the whole experimental emission spectrum is the sum of all transitions. In this way, the emission spectrum is expressed as a function with the independent variables intensity parameters , full width at half maximum (FWHM) of profile functions, instrument measurement constant, wavelength, and the Huang-Rhys factor S if the lattice vibronic peaks in the emission spectrum should be considered. The ratios of the experimental to the calculated energy lifetimes are incorporated into the fitting function to remove the arbitrariness during fitting and other parameters. Employing this method obviates measurement of the absolute emission spectrum intensity. It also eliminates dependence upon the number of emission transition peaks. Every experiment point in emission spectra, which usually have at least hundreds of data points, is the function with variables and other parameters, so it is usually viable to determine and other parameters using a large number of experimental values. We applied this method to determine twenty-five of Yb3+ in GdTaO4. The calculated and experiment energy lifetimes, experimental and calculated emission spectrum are very consistent, indicating that it is viable to obtain the transition intensity parameters of rare-earth ions in solids by a full profile fitting to the ions’ emission spectrum. The calculated emission cross sections of Yb3+:GdTaO4 also indicate that the F-L formula gives larger values in the wavelength range with reabsorption. Project supported by the National Natural Science Foundation of China (Grant Nos. 51172236, 51502292, 51272254, 51102239, 61205173, and 61405206).

An Investigation of the Distribution of Radiation Scattered by Optical Surfaces

DTIC Science & Technology

1975-08-01

Profile Inversion Workshop, Ames Research Center, Moffett Field, California, L. Colin, ed., pp. 6-34 to 6-37 ( NASA TM X-62, 150). (Available from th...Surface EM Scattering Solutions," IEEE Trans. AP-21:393-396. Judd, D. B., 1967, "Terms, Definitions, and Symbols in Reflectometry ," J. Opt. Soc. Am. 57:445

Spectroscopic and energy transfer behavior of Dy3+ ions in B2O3sbnd TeO2sbnd PbOsbnd PbF2sbnd Bi2O3sbnd CdO glasses for laser and WLED applications

NASA Astrophysics Data System (ADS)

Arunkumar, S.; Venkataiah, G.; Marimuthu, K.

2015-02-01

A new series of white light emitting Dy3+ doped Lead tellurofluoroborate glasses have been prepared and their spectroscopic and energy transfer behavior were explored through analyzing XRD, FTIR, Raman, SEM, EDAX, optical absorption, photoluminescence and lifetime measurements. The fundamental stretching of the various borate and tellurite networks were identified using FTIR and Raman spectral analysis. The bonding parameter studies reveal the ionic nature of the Dysbnd O bond in the present glasses. The Judd-Ofelt (JO) intensity parameters determined from the absorption spectra have been used to investigate the nature of bonding and symmetry orientation of the Dy-ligand field environment. The luminescence intensity increases with increasing Dy3+ ion concentration up to 0.5 wt%, beyond that luminescence quenching is observed. The JO parameters have been used to determine the transition probability (A), stimulated emission cross-section (σPE), radiative lifetime (τR) and branching ratios (βR) for the different emission transitions from the 4F9/2 excited level. The higher σPE and βR values of the 4F9/2 → 6H15/2 and 4F9/2 → 6H13/2 transitions suggest the possible laser action in the visible region. The Y/B ratio, CIE chromaticity color coordinates (x, y) and Color correlated temperature (CCT) were also estimated from the luminescence spectra for different concentration as well as pumping wavelengths. The x, y chromaticity color coordinates fall within the white light region and the white light can be tuned by varying the excitation wavelengths. The lifetime of the 4F9/2 excited state were measured and is found to decrease with increasing Dy3+ ion content. The non-exponential behavior is predominant in higher Dy3+ ion content glasses and is due to the efficient energy transfer between Dy3+sbnd Dy3+ ions. The decay curves were fitted to the Inokuti-Hirayama (IH) model to understand the nature of energy transfer. Among the prepared glasses, 0.5DPTFB glass possesses higher A,βR, σPE, η values and is suggested for lasers and WLED applications.

An absorption spectral study of Nd (III) with glutathione (reduced), GSH in aqueous and aquated organic solvent in presence and absence of Zn (II)

NASA Astrophysics Data System (ADS)

Mehta, Jignasu P.; Bhatt, Prashant N.; Misra, Sudhindra N.

2003-02-01

The coordination chemistry of glutathione (reduced) GSH is of great importance as it acts as an excellent model system for the binding of metal ions. The GSH complexation with metal ions is involved in the toxicology of different metal ions. Its coordination behaviour for soft metal ions and hard metal ions is found different because of the structure of GSH and its different potential binding sites. We have studied two chemically dissimilar metal ions viz. Nd (III) being hard metal ion, which will prefer hard donor sites like carboxylic groups, and Zn (II) the soft metal ion more suited to peptide-NH and sulfhydryl groups. The absorption difference and comparative absorption spectroscopy involving 4f-4f transitions of the heterobimetallic complexation of GSH with Nd (III) and Zn (II) has been explored in aqueous and aquated organic solvents. The changes in the oscillator strengths of different 4f-4f bands and Judd-Ofelt intensity (Tλ) parameters determined experimentally is being used to investigate the complexation of GSH. The in vivo intracellular complexation of GSH with Ca (II) in presence of Zn (II) ion has been mimicked through Nd (III)-GSH-Zn (II) absorption spectral studies in vitro.

2.7 μm emission properties of Er3+ doped tungsten-tellurite glass sensitized by Yb3+ ions.

PubMed

Guo, Yanyan; Ma, Yaoyao; Huang, Feifei; Peng, Yapei; Zhang, Liyan; Zhang, Junjie

2013-07-01

With a 980 nm laser diode (LD) pumped, the sensitized effect of Yb(3+) ions on 2.7 μm emission properties and energy transfer mechanism in Yb(3+)/Er(3+) co-doped tungsten-tellurite glass were investigated in present paper. Based on absorption spectra, Judd-Ofelt parameters and radiative transition probabilities were calculated and analyzed. The emission spectra were tested and the optimized concentration ratio of Yb(3+) to Er(3+) ions was found to be 3:0.5 with a largest calculated emission cross-section (6.05×10(-21) cm(2)) corresponding to Er(3+):(4)I11/2→(4)I13/2 transition. When the concentration ratio of Yb(3+) to Er(3+) ions was 4:0.5, 1.5 μm and 2.7 μm emission decreased while up-conversion increased. The decreased 1.5 μm and 2.7 μm emission were induced by the saturation of Er(3+):(4)I13/2 level. In brief, the advantageous spectroscopic characteristics indicated that Yb(3+)/Er(3+) co-doped tungsten-tellurite glass may be a promising candidate for application of 2.7 μm emission. Copyright © 2013 Elsevier B.V. All rights reserved.

Investigation of mid-infrared emission characteristics and energy transfer dynamics in Er3+ doped oxyfluoride tellurite glass

PubMed Central

Chen, Fangze; Wei, Tao; Jing, Xufeng; Tian, Ying; Zhang, Junjie; Xu, Shiqing

2015-01-01

Er3+ doped oxyfluoride tellurite glasses have been prepared. Three Judd-Ofelt parameters Ωt (t = 2, 4, 6) and radiative properties are calculated for prepared glasses. Emission characteristics are analyzed and it is found that prepared glasses possess larger calculated predicted spontaneous transition probability (39.97 s−1), emission cross section σem (10.18 × 10−21 cm2) and σem × Δλeff (945.32 × 10−28 cm3), corresponding to the 2.7 μm emission of Er3+: 4I11/2→ 4I13/2 transition. The results suggest that the prepared glasses might be appropriate optical material for mid-infrared laser application. Moreover, rate equation analysis which is rarely used in bulk glass has been carried out to explain the relationship between emission intensity and Er3+ concentration. The calculation results show that with the increment of Er3+ concentration, the energy transfer up-conversion rate of 4I13/2 state increases while the rate of 4I11/2 state reduces, resulting in the change of 2.7 μm emission. PMID:26032900

Role of Er3+ concentration in high-resolution spectra of BaY2 F8 single crystals

NASA Astrophysics Data System (ADS)

Baraldi, A.; Capelletti, R.; Mazzera, M.; Ponzoni, A.; Amoretti, G.; Magnani, N.; Toncelli, A.; Tonelli, M.

2005-08-01

Fourier transform absorption spectroscopy with a resolution as fine as 0.02cm-1 was applied to Er3+ -doped monoclinic BaY2F8 laser crystals in a wide wave number range (500-24000cm-1) and in the temperature range 9-300 K. The careful analysis of the complex narrow line spectra induced by Er3+ allowed us to determine with high accuracy the crystal field splitting of the fundamental I15/24 and of the excited I13/24 , I11/24 , I9/24 , F9/24 , S3/24 , H11/22 , F7/24 , F5/24 , and F3/24 manifolds. On the basis of the experimental data, the crystal-field parameters were determined and Newman’s superposition model was applied: in this way a slight displacement of Er3+ with respect to the Y3+ position was foreseen. The Judd-Ofelt parameters were evaluated: the lifetime values deduced from them were compared to the experimental ones and discussed. The effects caused by increasing Er3+ concentrations (0.5%, 2%, 12%, and 20% atomic fraction) were studied in detail. The new lines, the line broadening, and the line-shape changes were explained in terms of Er3+-Er3+ interaction.

Comparative 4f-4f absorption spectral study for the interactions of Nd(III) with some amino acids: Preliminary thermodynamics and kinetic studies of interaction of Nd(III):glycine with Ca(II)

NASA Astrophysics Data System (ADS)

Moaienla, T.; Bendangsenla, N.; David Singh, Th.; Sumitra, Ch.; Rajmuhon Singh, N.; Indira Devi, M.

2012-02-01

Spectral analysis of Nd(III) complexes with some amino acids viz.; glycine, L-alanine, L-phenylalanine and L-aspartic acid in the presence and absence of Ca 2+ was carried out in some organic solvents; CH 3OH, CH 3CN, DMF and dioxane using comparative absorption spectra of 4f-4f transitions. The study was carried out by evaluating various energy interaction parameters like Slator-Condon ( Fk), Lande factor ( ξ4f), nephelauxetic ratio ( β), bonding parameter ( b1/2), percent-covalency ( δ) by applying partial and multiple regression analysis. The values of oscillator strength ( Pobs) and Judd-Ofelt electric dipole intensity parameter Tλ ( λ = 2, 4, 6) for different 4f-4f transitions have been calculated. On analysis of the variation of the various energy interaction parameters as well as the changes in the oscillator strength ( Pobs) and Tλ values, reveal the mode of binding with the different ligands. Kinetic studies for the complexation of Nd(III):glycine:Ca(II) have also been discussed at different temperatures in DMF medium and from it the values of activation energy ( Ea) and thermodynamic parameters like Δ H°, Δ S° and Δ G° for the complexation are evaluated.

Optical studies of Sm³⁺ ions doped zinc alumino bismuth borate glasses.

PubMed

Swapna, K; Mahamuda, Sk; Srinivasa Rao, A; Shakya, S; Sasikala, T; Haranath, D; Vijaya Prakash, G

2014-05-05

Zinc Alumino Bismuth Borate (ZnAlBiB) glasses doped with different concentrations of samarium (Sm(3+)) ions were prepared by using melt quenching technique and characterized for their lasing potentialities in visible region by using the techniques such as optical absorption, emission and emission decay measurements. Radiative properties for various fluorescent levels of Sm(3+) ions were estimated from absorption spectral information using Judd-Ofelt (JO) analysis. The emission spectra and con-focal photoluminescence images obtained by 410 nm laser excitation demonstrates very distinct and intense orange-red emission for all the doped glasses. The suitable concentration of Sm(3+) ions in these glasses to act as an efficient lasing material has been discussed by measuring the emission cross-section and branching ratios for the emission transitions. The quantum efficiencies were also been estimated from emission decay measurements recorded for the (4)G5/2 level of Sm(3+) ions. From the measured emission cross-sections, branching ratios, strong photoluminescence features and CIE chromaticity coordinates, it was found that 1 mol% of Sm(3+) ions doped ZnAlBiB glasses are most suitable for the development of visible orange-red lasers. Copyright © 2014 Elsevier B.V. All rights reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou Bo; Pun, Edwin Yue-Bun; Yang Dianlai

Ho{sup 3+}-doped and Ho{sup 3+}/Yb{sup 3+}-codoped lead bismuth gallate (PBG) oxide glasses were prepared and their spectroscopic properties were investigated. The derived Judd-Ofelt intensity parameters (OMEGA{sub 2}=6.81x10{sup -20} cm{sup 2}, OMEGA{sub 4}=2.31x10{sup -20} cm{sup 2}, and OMEGA{sub 6}=0.67x10{sup -20} cm{sup 2}) indicate a higher asymmetry and stronger covalent environment for Ho{sup 3+} sites in PBG glass compared with those in tellurite, fluoride (ZBLAN), and some other lead-contained glasses. Intense frequency upconversion emissions peaking at 547, 662, and 756 nm as well as infrared emissions at 1.20 and 2.05 mum in Ho{sup 3+}/Yb{sup 3+}-codoped PBG glass were observed, confirming that energymore » transfer between Yb{sup 3+} and Ho{sup 3+} takes place, and a two-phonon-assisted energy transfer from Yb{sup 3+} to Ho{sup 3+} ions was determined by the calculation using phonon sideband theory. The 1.20 mum emission observed was primarily due to the weak multiphonon deexcitation originated from the small phonon energy of PBG glass (approx535 cm{sup -1}). A large product of emission cross-section and measured lifetime (9.93x10{sup -25} cm{sup 2} s) was obtained for the 1.20 mum emission and the gain coefficient dependence on wavelength with population inversion rate (P) was performed. The peak emission cross-section for 2.05 mum emission was calculated to be 4.75x10{sup -21} cm{sup 2}. The relative mechanism of Ho{sup 3+}-doped and Ho{sup 3+}/Yb{sup 3+}-codoped PBG glasses on their spectroscopic properties was also discussed. Our results suggest that Ho{sup 3+}/Yb{sup 3+}-doped PBG glasses are a good potential candidate for the frequency upconversion devices and infrared amplifiers/lasers.« less

Spectroscopic properties of Sm3 + ions doped Alkaliborate glasses for photonics applications

NASA Astrophysics Data System (ADS)

Nagaraj, R.; Suthanthirakumar, P.; Vijayakumar, R.; Marimuthu, K.

2017-10-01

A new series of Sm3 + doped alkaliborate glasses have been prepared by melt quenching technique and their structural and spectroscopic properties were analysed employing XRD, FTIR, optical absorption, photoluminescence and decay spectral measurements in order to explore their suitability for photonic applications. The amorphous nature have been confirmed through XRD analysis and the FTIR spectra reveal the presence of fundamental stretching and bending vibrations of the borate networks in the prepared glasses. From the absorption peak positions, bonding parameter (δ) values were calculated to examine the nature of the metal-ligand bond. The optical band gap (Eopt) corresponds to the direct and indirect allowed transitions and the Urbach energies (ΔE) were calculated from the absorption spectra to understand the electronic band structure of the studied glasses. The Judd-Ofelt (JO) intensity parameters Ωλ (λ = 2, 4 and 6) were determined to explore the symmetry of the ligand environment around the Sm3 + ions in the studied glasses. The luminescence spectra exhibit four emission bands in the visible region due to the 4G5/2 → 6H5/2, 6H7/2, 6H9/2 and 6H11/2 transitions. The radiative parameters such as transition probability (A), stimulated emission cross-section (σPE), branching ratios (βR) and radiative lifetime (τR) have been determined from the luminescence spectra using JO theory to ensure the suitability of the studied glasses for optoelectronic applications. The luminescence spectra were characterized through CIE 1931 chromaticity diagram to examine the dominant emission color of the studied glasses. The lifetime values of the Sm3 + doped studied glasses pertaining to the 4G5/2 excited level have been determined through decay curve measurements and the non-exponential decay curves were fitted to the Inokuti-Hirayama model to analyze the energy transfer mechanism between the nearby Sm3 + ions. The obtained results were discussed and compared with the similar reported glasses.

Nd3+-doped heavy metal oxide based multicomponent borate glasses for 1.06 μm solid-state NIR laser and O-band optical amplification applications

NASA Astrophysics Data System (ADS)

Lakshminarayana, G.; Kaky, Kawa M.; Baki, S. O.; Lira, A.; Meza-Rocha, A. N.; Falcony, C.; Caldiño, U.; Kityk, I. V.; Méndez-Blas, A.; Abas, A. F.; Alresheedi, M. T.; Mahdi, M. A.

2018-04-01

Nd3+-doped glasses in the composition (50-x) B2O3-10 PbO-10 BaO-10 Al2O3-10 ZnO-10 Na2O-(x) Nd2O3 (x = 0.0, 0.1, 0.25, 0.5, 0.75, 1.0, 1.5, and 2.0 mol %) were fabricated using melt quenching method. Upon 592 nm visible and 808 nm LD excitations, the luminescence spectra show a strong 4F3/2 → 4I11/2 (1.06 μm) emission transition, and two less intense 4F3/2 → 4I9/2 (0.89 μm) and 4F3/2 → 4I13/2 (1.331 μm) emission transitions. The intensity of such emissions increases up to 0.5 mol % Nd3+, and above this doping level, quenching occurs. For 0.5 mol % Nd3+-doped glass, following Judd-Ofelt intensity parameters and emission spectrum, AR, τR, βR and βexp, including Δλeff,σem(λp), (σem × (Δλeff)) and (σem × (τrad)), are derived for Nd3+ ion 4F3/2 → 4I11/2 and 4F3/2 → 4I13/2 fluorescence transitions. The highest σem(λp) for the 1.06 and 1.331 μm fluorescence bands are found to be 6.216 × 10-20 and 2.295 × 10-20cm2, respectively. The 4F3/2 level lifetimes are found to decrease with an increase in Nd2O3 content and the decay curves of the glass up to 1.5 mol % Nd3+ exhibit single exponential nature. From 'τexp' of the Nd3+: 4F3/2 level, quantum efficiency (η), (σem × (τexp)), and saturation intensity (IS) are 48.87%, 51.09 × 10-25 cm2s and 3.67 × 108 W/m2, respectively, for the 0.5 mol % Nd3+-doped glass. Higher thermal stability, very low χ, high AR, large βexp., moderate τR, large gain bandwidth and high optical gain values indicate that 0.5 mol % Nd3+-doped glass could be a potential gain medium for solid-state NIR lasers at 1.06 μm. Moreover, for the 1.331 μm emission, large Δλeff and the theoretical gain coefficient value of 1.579 dB/cm, evaluated with an excited Nd3+ ion fractional factor of 0.6, indicate that this glass might be a promising candidate in developing O-band optical fiber amplifiers.

Super-exchange in transition-metal oxides

NASA Astrophysics Data System (ADS)

Harrison, Walter

2007-03-01

Using contemporary tight-binding theory and parameters[1]. Anderson's perturbation approach [2] gives a qualitatively correct energy difference (a factor 2.3 too high) between ferromagnetic and antiferromagnetic configurations for MnO, It corresponds to a Heisenberg model with J2/J1= 11/7. Perturbation theory fails as the energy denominator gets smaller for FeO and CoO, and changes sign for NiO. Use of the special- points method to treat exchange-split bands gives smaller values not well characterized by a J1 and J2. Carrying it out self-consistently reorders the NiO levels and leads to still smaller energy differences near experiment for all four oxides, as estimated from the experimental N'eel temperature TN , The theory predicts a variation with pressure corresponding to (d/ TN)TN/d = -12.2 for MnO , near experiment, dropping to -9.1 for NiO. The theory is applicable also to the paramagnetic susceptibility. [1] Walter A. Harrison, Elementary Electronic Structure, World Scientific (Singapore, 1999), revised edition (2004). [2] P. W. Anderson, Phys. Rev. 115, 2 (1959).

Structural, thermal and optical investigations of Dy3+ ions doped lead containing lithium fluoroborate glasses for simulation of white light

NASA Astrophysics Data System (ADS)

Zulfiqar Ali Ahamed, Sd.; Madhukar Reddy, C.; Deva Prasad Raju, B.

2013-05-01

Lead containing barium zinc lithium fluoroborate (LBZLFB) glasses doped with different concentrations of trivalent dysprosium ions were synthesized by conventional melt quenching method and characterized through the XRD, DSC, FTIR, FT-Raman, optical absorption, photoluminescence and decay curve analysis. X-ray diffraction studies revealed amorphous nature of the studied glass matrices. The thermal behavior has been reported by recording DSC thermograms. Coexistence of trigonal BO3 and tetrahedral BO4 units was evidenced by IR and Raman spectroscopy. Judd-Ofelt intensity parameters have been evaluated for 1.0 mol% Dy3+ ions doped LBZLFB glass. The measuring branching ratios are reasonably high for transitions 4F9/2 → 6H15/2 and 6H13/2 suggesting that the emission at 486 and 577 nm, respectively can give rise to lasing action in the visible region. From the visible emission spectra, the yellow to blue (Y/B) intensity ratios and chromaticity color coordinates were estimated. A combination of blue and yellow emissions has emerged in the glasses, which allows the observation of white light when the glasses are excited by the ultraviolet/blue light. These Dy3+ doped glasses are studied for their utility for white light generation under 454 nm excitation and the present LBZLFB glass is more suitable for generation of white light for blue LED chips.

Nd3+-doped lanthanum lead boro-tellurite glass for lasing and amplification applications

NASA Astrophysics Data System (ADS)

Madhu, A.; Eraiah, B.; Manasa, P.; Srinatha, N.

2018-01-01

Nd3+-doped lanthanum lead boro-tellurite glass samples were prepared by conventional melt quenching method and their structural, thermal, fluorescence, and decay times of the glasses were investigated. Prepared glass samples exhibits amorphous nature and shows good thermal stability in the temperature range of 100-800 °C. Judd-Ofelt (JO) analysis was carried out and the intensity parameters (Ωλ = 2, 4, 6) also spontaneous radiative probability and stimulated-.emission cross-sections were estimated. The magnitude of Ωλ confirms the covalency nature. The near infrared emission spectra were measured by 808 nm excitation in which the emission intensity is found to be high at 1060 nm for the 4F3/2 → 4F11/2 transition. The stimulated cross section, effective band width and branching ratios are found to be 8.910 × 10-20 cm2, 21.57 nm and 53.72 % respectively, for 4F3/2 → 4F11/2 transition. The derived gain bandwidth, figure of merit, threshold and saturation intensity found to be comparable to some of the glass systems. Furthermore, the time decay rate found to decrease from 100 μs to 27 μs when the concentration increased from 0.1 to 3.0 mol% of Nd3+ ions and also all follow the single exponential behaviour which is attributed to the self quenching effect due to the cross-relaxation channels.

Red light emission from europium doped zinc sodium bismuth borate glasses

NASA Astrophysics Data System (ADS)

Hegde, Vinod; Viswanath, C. S. Dwaraka; Upadhyaya, Vyasa; Mahato, K. K.; Kamath, Sudha D.

2017-12-01

Zinc sodium bismuth borate (ZNBB) glasses doped with different concentrations of europium were prepared by conventional melt quenching method and characterized through the measurements of density, refractive index, X-ray diffraction (XRD), Fourier Transform Infrared (FTIR) spectra, optical absorption, luminescence and radiative lifetimes. FTIR spectra showed seven characteristic peaks of bismuth and borate functional groups in the range of 400-1600 cm-1. The optical band gap and bonding parameters have been calculated from absorption spectra. Photoluminescence spectra recorded in the visible region with 394 nm excitation are used to calculate the Judd-Ofelt (JO) intensity parameters (Ω2 and Ω4). The JO intensity parameters have been used to calculate the radiative parameters such as branching ratio (β), stimulated emission cross-section (σse), transition probability (A) for the fluorescent level of 5D0→7F2. Decay rates through single exponential are used to calculate the lifetime (τm) of the meta-stable state 5D0 of (Eu3+ ion) these glasses. The radiative parameters measured for all these glasses show 0.7 mol% europium doped zinc sodium bismuth borate glass 5D0→7F2 transition has the potential for red laser applications. The quality of the colour emitted by the present glasses are estimated quantitatively by CIE chromaticity coordinates, which confirms the suitability of these glasses as a red emitting material for field emission technologies and LEDs.

Atomic-Level Structure Studies of Rare-Earth Doped Sodium Phosphate Glasses Using High Energy X-Ray Diffraction and Complementary Techniques

NASA Astrophysics Data System (ADS)

Amir, Faisal

The atomic-scale structure of a series of (RE2 O3)x ( Na2O)y ( P2O5)1- x-y glasses (RE = Pr, Nd, Er) where has been characterized by high-energy X-ray diffraction technique (HEXRD). In addition, differential thermal analysis (DTA), Fourier transform infrared (FTIR) spectroscopy, and absorption and emission spectroscopy in visible and near IR ranges have been used as supplementary tools to validate structural features obtained from HEXRD techniques.Structural features such as inter-atomic distances and coordination numbers and their dependence on the concentration of RE 2 O3 have been obtained by analyzing pair distribution functions (PDF) extracted from diffraction data. Coordination numbers for P-O, Na-O, O-O, and P-P were found to be independent of the RE 2 O3 concentration. In contrast, the RE-O coordination number varies between ≈ 8 and 7.2 as the RE2 O3 concentration increases from 0.005 to 0.05. The variation of the bond distance between large rare-earth ions (Pr, Nd) and small rare-earth ion (Er) is approximately 0.2 A, which is attributed to lanthanide contraction. The Na-O coordination number in these glasses was observed to ≈ 5.0 as the RE2 O 3 content increases. The overlapping correlation of RE-O, Na-O, and O-O in the same vicinity makes it difficult to calculate these coordination numbers. DTA measurements were used for the investigation of thermal characteristics of glasses. From these measurements, it is evident that the glass transition temperature increases with increasing the RE2 O3 (RE=Pr, Er) content. FTIR was used to inspect the structural changes of the glasses. The doping of RE 2 O3 (RE=Pr, Er) induces depolymerization of the glasses at the Q3 tetrahedral sites. The forming of the ionic linkages between phosphate chains is attributed to the increase in non-bridging oxygen (NBO). The cross-linkages density (CLD) increases with the RE2 O3 (RE=Pr, Er) concentrations. Absorption spectra for x = 0.01 of Er 3+ and 0.005-0.05 for Nd3+ doped glasses have been analyzed using Judd-Ofelt (JO) theory. The JO parameters have been used to predict radiative properties of luminescent levels of Er3+ and Nd3+ ions. Comparatively large photoluminescence lifetime 13.76 msec (x = 0.01) for Er3+ and 476 microsec ( x = 0.005) for Nd3+ for the laser transition was observed. However, the quantum efficiency of the erbium doped glasses is ≈70 %. The influence of RE 3+ (RE = Er, Nd) doping concentration on the emission spectra and lifetimes was investigated wit the model proposed by Auzel's limited diffusion model, in order to study the concentration quenching effect on luminescence. In this model, the fitting of the fluorescence lifetime experimental data gives us a radiative lifetime (tau0) and quenching concentration (N0). For Neodymium glasses, tau0 = 467 microsec and N0 = 5.98 x 1020 ions/cm3 Nd3+ ion, and in erbium glasses, tau0 = 12.4 ms at N0= 1.57 x 1020 ions/cm3 for Er3+ ion. The Inokuti-Hirayama (IH) model has been applied to the non-exponential behavior of the decay profiles to investigate the mechanism involved in the energy transfer between the donors and acceptors. Emission spectra of rare earth phosphate glasses show that their fluorescence efficiency decreases with increasing rare-earth content even at relatively at low concentrations (0.005 < x < 0.05), suggesting that concentration quenching of lasing action may be present even at these concentrations.

Evaluation of Neuroprotection and Behavioral Recovery by the Kappa- Opioid, PD 117302 Following Transient Forebrain Ischemia

DTIC Science & Technology

1994-01-01

shown to protect against NMDA -induced convul- mate- and aspartate-stimulated NMDA activity mediates delayed sions in rats (38), and to reduce...assessing a variety of pharmacological and physiological manip- competitive NMDA antagonists have been shown to decrease ulations (e.g., 40). Additionally...Hayward, N. J.; Tyers, 8. DeLong, G. R. Autism , amnesia, hippocampus, and learning. Neu- M. B.; Scopes, D. 1. C.; Naylor, A.; Judd, D. B. Neuroprotective

Teaching Culture: Imagined Communities and National Fantasies in the O.J. Simpson Case.

ERIC Educational Resources Information Center

Silberstein, Sandra

2003-01-01

Argues for a complex and contradictory presentation of culture in the language classroom. Uses theories of nationalism to examine treatment of the O.J. Simpson case. Coverage from popular news magazines is read through the lens of anthropology and of literary and social theory. (Author/VWL)

PARTIAL REVISION: ABSORPTION SPECTRUM AND QUANTUM STATES OF THE PRASEODYMIUM ION. I. SINGLE CRYSTALS OF PRASEODYMIUM CHLORIDE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sayre, E.V.; Sancier, K.M.; Freed, S.

1958-07-01

In an analysis of term splitting in the absorption spectrum of 24 samples of praseodymium chloride, Judd (Proc. Roy. Soc. (London) A241, 414(1957)) found all but two of the authors' results to be constant with his. A discussion of reconciliation is presentrd, and the authors point out that the error is due to a mistake in descrimination between electronic transitions and the weak vibrationally coupled lines. (J.R.D.)

Spectroscopic characterisation of Er-doped LuVO4 single crystals

NASA Astrophysics Data System (ADS)

Lisiecki, R.; Dominiak-Dzik, G.; Solarz, P.; Strzęp, A.; Ryba-Romanowski, W.; Łukasiewicz, T.

2010-12-01

The LuVO4:Er single crystals were grown by the Czochralski technique. The crystal-field split energy levels of Er3+ ion were derived experimentally employing absorption and emission spectra measured at T=10 K. The Judd-Ofelt phenomenological method was used to estimate intensity parameters, radiative lifetimes and branching ratios of luminescence. The excited state dynamics of the LuVO4:Er systems was investigated and experimental lifetimes of emitting levels were measured. The emission cross section of the 4I13/2→4I15/2 transition in the infrared was calculated by the Füchtbauer-Ladenburg method. The gain cross section, estimated for several inverse-population parameters, allowed us to evaluate a potential laser activity of the LuVO4:Er system at 1.6 μm. Also, the potential range of the optical pumping was assessed based on absorption spectra achieved at the room temperature. The optical losses related to the green up-converted emission, encountered under the 978 nm excitation between 300 and 670 K were indicated and discussed. Spectroscopic peculiarities of the Er3+-doped LuVO4 crystal were discussed in relation to optical properties of the YVO4:Er and GdVO4:Er crystals. Taking into account the high quantum efficiency of the 4I13/2 level, and satisfactory absorption and emission features, the LuVO4:Er crystal can be considered as a promising active material for laser operation near 1.6 μm.

Enhanced broadband near-infrared luminescence from Pr3+-doped tellurite glass with silver nanoparticles

NASA Astrophysics Data System (ADS)

Cheng, Pan; Zhou, Yaxun; Zhou, Minghan; Su, Xiue; Zhou, Zizhong; Yang, Gaobo

2017-11-01

Pr3+-doped tellurite glasses containing metallic silver NPs were synthesized by the conventional melt-quenching technique. Structural, thermal and optical properties of the synthesized glass samples were characterized by X-Ray diffraction (XRD) curves, Raman spectra, differential scanning calorimeter (DSC) curves, transmission electron microscopy (TEM) images, UV/Vis/NIR absorption and near-infrared fluorescence emission spectra. The XRD curves confirmed the amorphous structural nature of the synthesized glasses, the Raman spectra identified the presence of different vibrational groups, the DSC curves verified the good thermal stability, and the TEM images revealed the nucleated silver NPs with average diameter about 10 nm dispersed in the glass matrix and its surface Plasmon resonance (SPR) absorption band was located at around 510 nm. Besides, Judd-Ofelt intensity parameters Ωt (t = 2, 4, 6) and other important spectroscopic parameters like transition probability, radiative lifetime, branching ratio were calculated to evaluate the radiative properties of Pr3+ levels from the measured optical absorption spectra. It was found that Pr3+-doped tellurite glasses could emit an ultra-broadband fluorescence extending from 1250 to 1650 nm under the 488 nm excitation, and this fluorescence emission increased further with the introduction of silver NPs. The enhanced fluorescence was mainly attributed to the increased local electric field around Pr3+ induced by silver NPs. The present results demonstrate that Pr3+-Ag codoped tellurite glass is a promising candidate for the near-infrared band ultra-broadband fiber amplifiers covering the expanded low-loss communication window.

Optical absorption, luminescence, and energy transfer processes studies for Dy3+/Tb3+-codoped borate glasses for solid-state lighting applications

NASA Astrophysics Data System (ADS)

Lakshminarayana, G.; Kaky, Kawa M.; Baki, S. O.; Lira, A.; Caldiño, U.; Kityk, I. V.; Mahdi, M. A.

2017-10-01

By using melt quenching technique, good optical quality singly doped Dy3+ or Tb3+ and Dy3+/Tb3+-codoped borate glasses were synthesized and studied by optical absorption, excitation, emission and decay lifetimes curve analysis. Following the absorption spectrum, the evaluated Judd-Ofelt (J-O) intensity parameters (Ωλ (λ = 2, 4 and 6)) were used to calculate the transition probability (AR), the branching ratio (βR), and the radiative lifetime (τR) for different luminescent transitions such as 4I15/2 → 6H15/2, 4F9/2 → 6H15/2, 4F9/2 → 6H13/2, 4F9/2 → 6H11/2 and 4F9/2 → 6H9/2,6F11/2 for the 0.5 mol % singly Dy3+-doped glass. The βR calculated (65%) indicates that for lasing applications, 4F9/2 → 6H13/2 emission transition is highly suitable. For all the Dy3+/Tb3+-codoped glasses, Tb3+: 5D3→7F6 emission decay lifetime curves are found to be non-exponential in nature for different concentrations of Dy3+ codoping. Using the Inokuti-Hirayama model, these nonexponential decay curves were analyzed to identify the nature of the energy transfer (ET) processes and here the electric dipole-dipole interaction is dominant for the ET. Based on the excitation and emission spectra and decay lifetimes curve analysis, the cross relaxation and ET processes between Dy3+ and Tb3+ were confirmed. For the 0.5 mol % Tb3+ and 2.0 mol % Dy3+-codoped glass, the evaluated Tb3+→Dy3+ ET efficiency (η) is found to be 45% under 369 nm excitation. Further, for Tb3+/Dy3+ -codoped glasses, an enhancement of Tb3+ green emission is observed up to 1.5 mol % Dy3+ codoping, and this is due to the non-radiative resonant ET from Dy3+ to Tb3+ upon 395 nm excitation. For singly 0.5 mol % Dy3+ or 0.5 mol % Tb3+-doped glass, the calculated color coordinates (x,y) and correlated color temperatures (CCT) represent the neutral white or warm white light regions, whereas Dy3+/Tb3+-codoped glasses (x,y) and CCT values fall in the yellowish green region with respect to the different Dy3+ concentrations under 350 and 395 nm excitations. Following the analyzed optical data, the singly Dy3+ or Tb3+-doped and Dy3+/Tb3+-codoped glasses could be suggested as promising materials for their applications in solid state light emitting diodes and luminescent display devices.

Experimental Testing of Flying Qualities Theories.

DTIC Science & Technology

1982-12-01

z -,.5 Z,2 - * .5 3 : 5. 8 56, akl 57.-o -7) g j * -,j " bl6 1 1D2o.UD :)3o J5 , .. 65.. 23°Z u 7.2,, b ob . Z. : 6 7 J.e2 2 7 1,*23 7. .e23 73. -3...l b5 1 .. ) 1 . 1. ’, 1.60 1.u0 1.c61 1.,62 1.o :).1) 1 .5q 1.59 1 Ib" 1. 1 1.t) 4 ! 1 IC? 1.59 1.62 1 1 6. . b16 l.L6 1.b, l.h- . 1.(02 o~2J o . ] t

Bright up-conversion white light emission from Er3+ doped lithium fluoro zinc borate glasses for photonic applications

NASA Astrophysics Data System (ADS)

Vijayalakshmi, L.; Naveen Kumar, K.; Rao, K. Srinivasa; Hwang, Pyung

2018-03-01

Various concentrations of Er3+ (0.3, 0.5, 1.0 and 1.5 mol %) doped lithium fluoro zinc borate glasses were synthesized by a traditional melt quenching method. XRD, FTIR and FESEM have been employed to analyze the structural, compositional and morphological analysis respectively. Judd-Ofelt theory has been employed to analyze the intensity parameters (Ωλ, λ = 2, 4 and 6) which can be used to estimate the radiative properties of fluorescent levels of Er3+. We have been observed a strong NIR emission peak at 1.53 μm (4I13/2 → 4I15/2) under the excitation of 980 nm from Er3+: LBZ glasses. Nevertheless, the NIR emission is remarkably enhanced by increasing the Er3+ ions concentration until the optimized concentration of 0.5 mol%. The lifetime of the excited level of 4I13/2 in the NIR emission transition is evaluated and it is found to be1.22 ms from the decay analysis of 0.5 mol% Er3+: LBZ glass. Apart from the NIR emission, a bright up-conversion green emission is observed at 544 nm (4S3/2 → 4I15/2) along with an intense red emission at 659 nm (4F9/2 → 4I15/2) and a weak blue emission (2H9/2 → 4I15/2) under the excitation of 980 nm. Up-conversion emission features were significantly enhanced with increasing the Er3+ concentration up to 1.0 mol%. The combination of the obtained up-conversion emission colors of green, red and blue could generate white light emission. The cool white-light emission from the optimized glass sample has been confirmed from the Commission International de I'Echairage (CIE) 1931 chromaticity diagram analysis and their correlated color temperature (CCT) values. Based on the NIR and up-conversion emission features, Er3+: LBZ glasses could be suggested as promising candidates for optical amplifiers, optical telecommunication windows and white light photonic applications.

Investigation of the Fisheries of Africa, Buck, and Judd Lakes, Louisiana.

DTIC Science & Technology

1987-10-01

D-A188 978 INVESTIGATION OF THE FISHERIES VVW NJ 7 LAKES LOUISIA A(U) ARMY ENGINEER UATERWiAYS EXPERIMENT STATION VICKSBURG MS ENVIR L G SANDERS ET...MISCELLANEOUS PAPER EL-87-10 INVESTIGATION OF THE FISHERIES OF AFRICA, S BUCK, AND JUDD LAKES, LOUISIANA by AD-A188 978 Larry G. Sanders, John A...0060 ELEMENT NO. NO NO. rCCESSION NO 11 TITLE (Include Security Classification) Investigation of the Fisheries of Africa, Buck, and Judd Lakes

Coupling Climate Models and Forward-Looking Economic Models

NASA Astrophysics Data System (ADS)

Judd, K.; Brock, W. A.

2010-12-01

Authors: Dr. Kenneth L. Judd, Hoover Institution, and Prof. William A. Brock, University of Wisconsin Current climate models range from General Circulation Models (GCM’s) with millions of degrees of freedom to models with few degrees of freedom. Simple Energy Balance Climate Models (EBCM’s) help us understand the dynamics of GCM’s. The same is true in economics with Computable General Equilibrium Models (CGE’s) where some models are infinite-dimensional multidimensional differential equations but some are simple models. Nordhaus (2007, 2010) couples a simple EBCM with a simple economic model. One- and two- dimensional ECBM’s do better at approximating damages across the globe and positive and negative feedbacks from anthroprogenic forcing (North etal. (1981), Wu and North (2007)). A proper coupling of climate and economic systems is crucial for arriving at effective policies. Brock and Xepapadeas (2010) have used Fourier/Legendre based expansions to study the shape of socially optimal carbon taxes over time at the planetary level in the face of damages caused by polar ice cap melt (as discussed by Oppenheimer, 2005) but in only a “one dimensional” EBCM. Economists have used orthogonal polynomial expansions to solve dynamic, forward-looking economic models (Judd, 1992, 1998). This presentation will couple EBCM climate models with basic forward-looking economic models, and examine the effectiveness and scaling properties of alternative solution methods. We will use a two dimensional EBCM model on the sphere (Wu and North, 2007) and a multicountry, multisector regional model of the economic system. Our aim will be to gain insights into intertemporal shape of the optimal carbon tax schedule, and its impact on global food production, as modeled by Golub and Hertel (2009). We will initially have limited computing resources and will need to focus on highly aggregated models. However, this will be more complex than existing models with forward-looking economic modules, and the initial models will help guide the construction of more refined models that can effectively use more powerful computational environments to analyze economic policies related to climate change. REFERENCES Brock, W., Xepapadeas, A., 2010, “An Integration of Simple Dynamic Energy Balance Climate Models and Ramsey Growth Models,” Department of Economics, University of Wisconsin, Madison, and University of Athens. Golub, A., Hertel, T., etal., 2009, “The opportunity cost of land use and the global potential for greenhouse gas mitigation in agriculture and forestry,” RESOURCE AND ENERGY ECONOMICS, 31, 299-319. Judd, K., 1992, “Projection methods for solving aggregate growth models,” JOURNAL OF ECONOMIC THEORY, 58: 410-52. Judd, K., 1998, NUMERICAL METHODS IN ECONOMICS, MIT Press, Cambridge, Mass. Nordhaus, W., 2007, A QUESTION OF BALANCE: ECONOMIC MODELS OF CLIMATE CHANGE, Yale University Press, New Haven, CT. North, G., R., Cahalan, R., Coakely, J., 1981, “Energy balance climate models,” REVIEWS OF GEOPHYSICS AND SPACE PHYSICS, Vol. 19, No. 1, 91-121, February Wu, W., North, G. R., 2007, “Thermal decay modes of a 2-D energy balance climate model,” TELLUS, 59A, 618-626.

40 CFR 81.320 - Maine.

Code of Federal Regulations, 2010 CFR

2010-07-01

..., Coburn Street northwest to Mechanic Street, Mechanic Street west to Judd Street, Judd Street northeast to... circumscribe the area of high emission densities and ambient PM10 levels. (60 FR 2885, January 12, 1995) Maine...

Bruce D. Judd, FAIA, Photographer August 1997. VIEW OF LOS ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

Bruce D. Judd, FAIA, Photographer August 1997. VIEW OF LOS ANGELES CITY HALL SIXTH FLOOR NORTH OFFICE AREA, FACING NORTH - Los Angeles City Hall, 200 North Spring Street, Los Angeles, Los Angeles County, CA

Bruce D. Judd, FAIA, Photographer August 1997. DETAIL OF LOS ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

Bruce D. Judd, FAIA, Photographer August 1997. DETAIL OF LOS ANGELES CITY HALL SIXTH FLOOR NORTH OFFICE AREA WINDOW, FACING NORTHWEST - Los Angeles City Hall, 200 North Spring Street, Los Angeles, Los Angeles County, CA

Bruce D. Judd, FAIA, Photographer August 1997. VIEW OF LOS ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

Bruce D. Judd, FAIA, Photographer August 1997. VIEW OF LOS ANGELES CITY HALL ELEVENTH FLOOR KITCHEN OF EXECUTIVE DINING AREA SHOWING ARCHED STRUCTURE, FACING NORTHWEST - Los Angeles City Hall, 200 North Spring Street, Los Angeles, Los Angeles County, CA

Quantiative reliability of the Migdal-Eliashberg theory for strong coupling superconductors

NASA Astrophysics Data System (ADS)

Bauer, Johannes; Han, Jong; Gunnarsson, Olle

2012-02-01

The Migdal-Eliashberg (ME) theory for strong electron-phonon coupling and retardation effects of the Morel-Anderson type form the basis for the quantitative understanding of conventional superconductors. The validity of the ME theory for values of the electron-phonon coupling strength λ>1 has been questioned by model studies. By distinguishing bare and effective parameters, and by comparing the ME theory with the dynamical mean field theory (DMFT), we clarify the range of applicability of the ME theory. Specifically, we show that ME theory is very accurate as long as the product of effective parameters, λφph/D, where φph is an appropriate phonon scale and D an electronic scale, is small enough [1]. The effectiveness of retardation effects is usually considered based on the lowest order diagram in the perturbation theory. We analyze these effects to higher order and find modifications to the usual result for the Coulomb pseudo-potential &*circ;. Retardation effects are weakened due to a reduced effective bandwidth. Comparison with the non-perturbative DMFT corroborates our findings [2]. [4pt] [1] J Bauer, J E Han, and O Gunnarsson, Phys. Rev. B. 84, 184531 (2011).[0pt] [2] J Bauer, J E Han, and O Gunnarsson, in preparation (2011).

Spectroscopic and laser properties of Er{sup 3+} doped fluoro-phosphate glasses as promising candidates for broadband optical fiber lasers and amplifiers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Babu, S.; Seshadri, M.; Reddy Prasad, V.

2015-10-15

Highlights: • Erbium doped different fluoro-phosphate glasses are prepared and characterized. • Spectroscopic properties have been determined using Judd–Ofelt and Mc-Cumber theory. • Prominent laser transition Er{sup 3+}:{sup 4}I{sub 13/2} → {sup 4}I{sub 15/2} is observed at 1.53 μm. - Abstract: Different fluoro-phosphate glasses doped with 0.5 mol% Er{sup 3+} doped are prepared by melt quenching method. Both structural and spectroscopic properties have been characterized in order to evaluate their potential as both laser source and amplifier materials. Optical absorption measurements are carried out and analyzed through Judd–Ofelt and Mc-Cumber theories where spectroscopic parameters such as intensity parameters Ω{sub l}more » (λ = 2,4,6), transition probabilities, radiative lifetimes, stimulated absorption cross-sections and emission cross-sections at 1.5 μm have been evaluated for Er{sup 3+} doped different fluorophosphate glasses. The various luminescence and gain properties are explained from photoluminescence studies. The decay curve analysis have been done for obtaining the decay time constants of Er{sup 3+} excited level {sup 4}I{sub 13/2} in all the fluoro-phosphate glasses. The obtained results of each glass matrix are compared with the equivalent parameters for several other host glasses. These fluoro-phosphate glasses are found to be suitable candidates for laser and amplifier applications.« less

Recycle Runway

ERIC Educational Resources Information Center

Stephens, Pam

2009-01-01

Nancy Judd has been called a folk artist, an outsider artist, and a designer--all characterizations that she tends to shirk. Perhaps if labels are needed, environmental artist educator is more appropriate. Judd lives and works in Santa Fe, New Mexico. She dedicates much of her time to creating art that raises public awareness of environmental…

On the Large R-charge Expansion in N=2 Superconformal Field Theories

NASA Astrophysics Data System (ADS)

Hellerman, Simeon; Maeda, Shunsuke

2017-12-01

In this note we study two point functions of Coulomb branch chiral ring elements with large R-charge, in quantum field theories with N=2 superconformal symmetry in four spacetime dimensions. Focusing on the case of one-dimensional Coulomb branch, we use the effective-field-theoretic methods of [1], to estimate the two-point correlation function Y_n≡ {|x-y|}^{2n{Δ}_O}< {(O(x))}^n{(\\overlineO(y))}^n> in the limit where the operator insertion O^n has large total R-charge J=n{Δ}_O . We show that Y_n has a nontrivial but universal asymptotic expansion at large J , of the form Y_n from "Euclid Math One" (0x3D)J!{(|{N}_O|/2π)}^{2J}J^{α }{\\tildeY}_n, where {\\tildeY}_n approaches a constant as n → ∞, and {N}_O is an n-independent constant describing on the normalization of the operator relative to the effective Abelian gauge coupling. The exponent α is a positive number proportional to the difference between the a-anomaly coefficient of the underlying CFT and that of the effective theory of the Coulomb branch. For Lagrangian SCFT, we check our predictions for the logarithm B_n= log (Y_n) , up to and including order log J against exact results from supersymmetric localization [2-5]. In the case of N=4 we find precise agreement and in the case N=2 we find reasonably good numerical agreement at J˜eq 60 using the no-instanton approximation to the S 4 partition function. We also give predictions for the growth of two-point functions in all rank-one SCFT in the classification of [6-9]. In this way, we show the large- R-charge expansion serves as a bridge from the world of unbroken superconformal symmetry, OPE data, and bootstraps, to the world of the low-energy dynamics of the moduli space of vacua.

Effects of reactant rotational excitation on H + O2--> OH + O reaction rate constant: quantum wave packet, quasi-classical trajectory and phase space theory calculations.

PubMed

Lin, Shi Ying; Guo, Hua; Lendvay, György; Xie, Daiqian

2009-06-21

We examine the impact of initial rotational excitation on the reactivity of the H + O(2)--> OH + O reaction. Accurate Chebyshev wave packet calculations have been carried out for the upsilon(i) = 0, j(i) = 9 initial state of O(2) and the J = 50 partial wave. In addition, we present Gaussian-weighted quasi-classical trajectory and phase space theory calculations of the integral cross section and thermal rate constant for the title reaction. These theoretical results suggest that the initial rotational excitation significantly enhances reactivity with an amount comparable to the effect of initial vibrational state excitation. The inclusion of internally excited reactants is shown to improve the agreement with experimental rate constant.

EPA True NO2 ground site measurements ?? multiple sites, TCEQ ground site measurements of meteorological and air pollution parameters ?? multiple sites ,GeoTASO NO2 Vertical Column

EPA Pesticide Factsheets

EPA True NO2 ground site measurements ?? multiple sites - http://www-air.larc.nasa.gov/cgi-bin/ArcView/discover-aq.tx-2013; TCEQ ground site measurements of meteorological and air pollution parameters ?? multiple sites - http://www-air.larc.nasa.gov/cgi-bin/ArcView/discover-aq.tx-2013; GeoTASO NO2 Vertical Column - http://www-air.larc.nasa.gov/cgi-bin/ArcView/discover-aq.tx-2013?FALCON=1This dataset is associated with the following publication:Nowlan, C., X. Lu, J. Leitch, K. Chance, G. González Abad, C. Lu, P. Zoogman, J. Cole, T. Delker, W. Good, F. Murcray, L. Ruppert, D. Soo, M. Follette-Cook, S. Janz, M. Kowalewski, C. Loughner, K. Pickering, J. Herman, M. Beaver, R. Long, J. Szykman, L. Judd, P. Kelley, W. Luke, X. Ren, and J. Al-Saadi. Nitrogen dioxide observations from the Geostationary Trace gas and Aerosol Sensor Optimization (GeoTASO) airborne instrument: Retrieval algorithm and measurements during DISCOVER-AQ Texas 2013. Atmospheric Measurement Techniques. Copernicus Publications, Katlenburg-Lindau, GERMANY, 9(6): 2647-2668, (2016).

Spectroscopic analysis of a novel Nd3+-activated barium borate glass for broadband laser amplification

NASA Astrophysics Data System (ADS)

Vázquez, G. V.; Muñoz H., G.; Camarillo, I.; Falcony, C.; Caldiño, U.; Lira, A.

2015-08-01

Spectroscopic parameters of a novel Nd3+-activated barium borate (BBONd) glass have been analyzed for broadband laser amplification. The Judd-Ofelt (JO) intensity parameters were determined through a systematic analysis of the absorption spectrum of Nd3+ ions in the BBONd glass. High values of the JO intensity parameters reveal a great centro-symmetrical loss of the Nd3+ sites and high covalency degree of the ligand field. The very high Ω6 intensity parameter value makes evident both a great structural distortion of the Nd3+ sites and a strong electron-phonon coupling between Nd3+ and free OH- ions, which is consistent with the phonon energy maximum (3442.1 cm-1) recorded by Raman spectroscopy. This strong electron-phonon coupling favors high effective bandwidth and gain bandwidth values of the laser emission (4F3/2 → 4I11/2) of Nd3+ ions. The electric-dipole oscillator strengths of all the Nd3+ absorption transitions, and in particular that of the hypersensitive transition (4I9/2 → 4G5/2), are enhanced by this great structural distortion of the host. Broadband laser amplification of the 4F3/2 → 4I11/2 emission (1062 nm) of Nd3+ ions in the BBONd glass pumped at 805 nm (4I9/2 → 4F5/2 + 2H9/2) is evaluated through the main fluorescent parameters in competition with non-radiative processes. In general, the BBONd glass exhibits spectroscopic parameters comparable with those reported in the literature for broadband laser amplification into the IR region.

Tabulation of hybrid theory calculated e-N2 vibrational and rotational cross sections

NASA Technical Reports Server (NTRS)

Chandra, N.; Temkin, A.

1976-01-01

Vibrational excitation cross sections of N2 by electron impact are tabulated. Integrated cross sections are given for transitions v yields v prime where o=or v=or 8 in the energy range 0.1 eV=or E=or 10 eV. The energy grid is chosen to be most dense in the resonance region (2 to 4 eV) so that the substructure is present in the numerical results. Coefficients in the angular distribution formula (differential scattering cross section) for transitions v=0 yields v prime = or 8 are also numerically given over the same grid of energies. Simultaneous rotation-vibration coefficients are also given for transitions v=o,j=o; 1 yields v prime=o, j=o,2,4; 1,3,5. All results are obtained from the hybrid theory.

Optically Pumped Coherent Mechanical Oscillators: The Laser Rate Equation Theory and Experimental Verification

DTIC Science & Technology

2012-10-23

Naeini A H, Hill J T, Krause A, Groblacher S, Aspelmeyer M and Painter O 2011 Nature 478 89 [14] Siegman A E 1986 Lasers (Sausalito, CA: University... laser rate equation theory and experimental verification 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d. PROJECT...coherent mechanical oscillators: the laser rate equation theory and experimental verification J B Khurgin1, M W Pruessner2,3, T H Stievater2 and W S

Qualitative Process Theory.

DTIC Science & Technology

1982-02-01

4. PERFORMING ORG. REPORT NUMBER S 7. AUTNOR(a) S.CONTRACT OR GRANT NUMBER(.j- Kenneth .D. Forbus NOq,,4-8o-C-o5o5 S. PERFORMING ORGANIZATION NAME...AND ADDRESS 10. PROGRAM ELEMENT. PROjECT. TASK Artificial Intelligence Laboratory. AREA & WORK UNIT NUMBERS 545 -Technology Square Cambridge...about processes, their effects , and their limits. Qualitati e rocess theory defines a simple notion of Reasoning about process also Imotivates a new

Mean-field theory for multipole ordering in f-electron systems on the basis of a j-j coupling scheme

NASA Astrophysics Data System (ADS)

Yamamura, Ryosuke; Hotta, Takashi

2018-05-01

We develop a microscopic theory for multipole ordering, applicable to the system with plural numbers of f electrons per ion, from an itinerant picture on the basis of a j-j coupling scheme. For the purpose, by introducing the Γ8 Hubbard Hamiltonian as the minimum model to discuss the multipole ordering in f-electron systems, we describe the mean-field approximation in terms of the multipole operators. For the case of n = 2 , where n denotes the average f-electron number per ion, we analyze the model on a simple cubic lattice to obtain the multipole phase diagram. In particular, we find the order of non-Kramers Γ3 quadrupoles, O20 and O22 , with different ordering vectors. We attempt to explain the phase diagram from the discussion on the interaction energy.

Dielectric Response at THz Frequencies of Mg Water Complexes Interacting with O3 Calculated by Density Functional Theory

DTIC Science & Technology

2012-10-24

of the atoms in a chemical system , at the maximal peak of the energy surface separating reactants from products . In the transition state every normal...Hada, M. Ehara, K. Toyota , R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda , O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E...calculations of ground state resonance structure associated with water complexes of Mg and the interaction of these complexes with Ozone using DFT. The

A Numerical Simulation of a Carbon Black Suspension Cell Via a Time-Reversed, Double Layer Compute Algorithm

DTIC Science & Technology

1999-12-01

be accounted for by conventional descriptions of the system response. To remedy this deficiency , researchers developed a theory or model of the...timex,tO, tev, tps REAL*8 uO, width, x, xx, yy, zz, zr REAL*8 FRACi, FRAC2,F0_XX,F0_YY,F0_ZZ REAL*8 TKl, TK2 ,TQl,Tq2 INTEGER I, J, JJ, K, KK, L, NUM...UU2(J+1) !KK = Layer J+i’s time counter. TK1 = TAU(J+1) TK2 = TK1 + DELTAT(KK) j LOOP MCM C: DO KQ = UU2(J+1), KSUM PLTTIME = TIME * 1E+09 DO

Incorporating Learning Theory into Existing Systems Engineering Models

DTIC Science & Technology

2013-09-01

3. Social  Cognition 22 Table 1. Classification of learning theories Behaviorism Cognitivism Constructivism Connectivism...Introdution to design of large scale systems. New York: Mcgraw-Hill. Grusec. J. (1992). Social learning theory and development psychology: The... LEARNING THEORY INTO EXISTING SYSTEMS ENGINEERING MODELS by Valentine Leo September 2013 Thesis Advisor: Gary O. Langford Co-Advisor

Examples of Rate-Theory Constitutive Equations Which Unify Elasticity and Plasticity

DTIC Science & Technology

1979-01-01

8217%LEYEI IAD- E Y.30Ol CONTRACT REPORT ARBRL-CR-00389 0"I o EXAMPLES OF RATE-THEORY CONSTITUTIVE p. EQUATIONS WHICH UNIFY ELASTICITY AND PLASTICITY...of Coomerce , Springfield, Virginia 22161. ° 1I The findings in this report are not to be coustrued as an official Department of the Army position...unless so designated by other authorized docunents. ’rows )J wJ e -Aumiei or xiiiif~atwui.. ’ , j~w i th~v rwport do.Jd wro Ln’matitute i ndorvemwvstI of

Mid-infrared emissions of Pr{sup 3+}-doped GeS{sub 2}–Ga{sub 2}S{sub 3}–CdI{sub 2} chalcohalide glasses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, Chunfeng; Guo, Haitao, E-mail: guoht_001@opt.ac.cn; Xu, Yantao

2014-12-15

Graphical abstract: ∼4.6 μm mid-infrared fluorescence emission from Pr{sup 3+} in the sulfide glass is successfully observed at room temperature excited by a 2.01 μm Tm{sup 3+}:YAG ceramic laser system. - Highlights: • Serial Pr{sup 3+}-doped GeS{sub 2}–Ga{sub 2}S{sub 3}–CdI{sub 2} chalcohalide glasses were synthesized. • ∼4.6 μm mid-infrared fluorescence from Pr{sup 3+} was observed at room temperature. • The compositional dependence of luminescence properties was studied. • Radiative properties have been determined using the Judd–Ofelt theory. - Abstract: For elucidation of the glass composition’s influence on the spectroscopic properties in the chalcohalide system and the discovery of a newmore » material for applications in mid-infrared fiber-lasers, a serial Pr{sup 3+}-doped (100 − x)(0.8GeS{sub 2}·0.2Ga{sub 2}S{sub 3})xCdI{sub 2} (x = 5, 10, 15 and 20) chalcohalide glasses were prepared. ∼4.6 μm mid-infrared fluorescence emission from Pr{sup 3+} in the sulfide glass is successfully observed at room temperature excited by a 2.01 μm Tm{sup 3+}:YAG ceramic laser system, and the effective line-width of fluorescence band is 106–227 nm. Intense compositional dependence of mid-infrared emissions is found. The radiative rates of Pr{sup 3+} ions in these glasses were calculated by using the Judd–Ofelt theory.« less

Progress Report, Grant AFOSR-79-0134, September 1, 1981 - August 31, 1982,

DTIC Science & Technology

1982-08-31

Math., 41, 4-3uO, S1. 40 R. Burridge Poroelasticity equations derived from J. B. Keller microstructure Pub: J. Acoust . Soc. Am., 70, 1140-1146, 1981...penny- J. D.’Achenbach shaped cracks in metals: Theory and L. Adler experiment D. K. Lewis Pub: J. Acoust . Soc. Am., 66, 1848-1856, 1979. 4 J.-M. Vanden...bPb: J. Acoust . Soc. Am., 68, 628-633, 1980. 16 J.-M. Vanden-Broeck Bubble or drop distortion in a straining flowJ. B. Keller in two dimensions Pub

PAN AIR - A Computer Program for Predicting Subsonic or Supersonic Linear Potential Flows about Arbitrary Configurations Using a Higher Order Panel Method. Volume I. Theory Document (Version 1.0)

DTIC Science & Technology

1980-04-15

superinclined panel J.12-12 J.20 Transformation to (s,t) variables and region of integration J.12-13 J.21 Numbering of edges of ’n Hh J.12-13 J.22 A region... JB . 4.12d((C-x) 2+(n-y)2+(ý-z)2)i) (8.4.12) we have • (P) ij 0 (8.4.13) if i+j is even, and i+j > 0. Let us now consider the velocity OD Pij I1 4...came from, since we did not arrive at A through a rigorous procedure. Recall that we claim that AT I [CO] r [Co] o n’o I~~ I, )T-- hh )1T (E.3.16a

Optical studies on alkali-alkaline Dy3+-doped lead-alumino-boro-phosphate glasses for white LED's application

NASA Astrophysics Data System (ADS)

Joseph, P. Arun Jeganatha; Vinothini, J. Jemma; Maheshvaran, K.; Rayappan, I. Arul

2018-04-01

A new series 34B2O3+20NH4H2PO4+10Al2O3+10PbO+25MCO3+1Dy2O3, where (M= K2 and Mg) of Dy3+ doped lead-alumino-boro-phosphate glasses have been prepared by conventional melt quenching technique. The prepared glass samples were characterized through Optical absorption and photoluminescence spectra. The bonding parameter, Oscillator strength and Judd-Oflet (JO) parameter have been calculated and investigated through optical absorption spectra. The excitation and emission wavelength have been obtained through the photoluminescence spectra. The emission spectra exhibit two visible bands as 4F9/2→6H15/2 (Blue) and 4F9/2→6H13/2 (Yellow). Yellow to blue (Y/B) intensity ratio and chromaticity coordinates have been estimated for the stimulation of WLED applications.

Military Applications of High-Altitude Satellite Orbits in a Multi-Body Dynamical Environment Using Numerical Methods and Dynamical Systems Theory

DTIC Science & Technology

2016-03-01

Anno vi Acknowledgments First, I would like to express my incredible gratitude...Earth-Moon and Sun-Earth systems in Table 1. 51 T a b le 1 . J a c o b i C o n st a n t V a lu e s a n d R o ta ti n g F ra m e C o o rd in a te s o...g C o o rd in a te s in S y st em E q u a l M a ss S y st em P o in t E a rt h -M o o n S y st em in J a co b i C o n st a n t

An Investigation of Mechanisms of Initiation of Laser-Supported Absorption (LSA) Waves

DTIC Science & Technology

1975-09-01

rvatoriol Tungzztcn o---- Aluminum 2024 G • LeadE - ’ Lead Targot emission data E CoppZ r (solid symbols ) 0 1O • Electrostatic proba data o (open symbols ...oneet of laser radiation as a function of radius in Figure 33. Data were analyzed from the same shots as in Figure 32, and since the symbol usage in...Velting and J. T. Schriccrpf, "Free-Electron Theory and Laser Interactione with Iletals", NRL Progress, June, 1972. (24) V. J. Eergel’son, A. P. Colub’, I

Research and Educational Implications of Some Recent Conceptualizations in Learning Disabilities.

ERIC Educational Resources Information Center

Wong, Bernice

1979-01-01

The three theories considered are H. S. Adelman's interactional model of learning disabilities, A. O. Ross' theory of developmental lag in selective attention, and J. K. Torgesen's conceptualization of the learning disabled child as an inactive learner. (Author/DLS)

Electronic structures of WAlO(y) and WAlO(y)(-) (y = 2-4) determined by anion photoelectron spectroscopy and density functional theory calculations.

PubMed

Mann, Jennifer E; Waller, Sarah E; Jarrold, Caroline Chick

2012-07-28

The anion photoelectron spectra of WAlO(y)(-) (y = 2-4) are presented and assigned based on results of density functional theory calculations. The WAlO(2)(-) and WAlO(3)(-) spectra are both broad, with partially resolved vibrational structure. In contrast, the WAlO(4)(-) spectrum features well-resolved vibrational structure with contributions from three modes. There is reasonable agreement between experiment and theory for all oxides, and calculations are in particular validated by the near perfect agreement between the WAlO(4)(-) photoelectron spectrum and a Franck-Condon simulation based on computationally determined spectroscopic parameters. The structures determined from this study suggest strong preferential W-O bond formation, and ionic bonding between Al(+) and WO(y)(-2) for all anions. Neutral species are similarly ionic, with WAlO(2) and WAlO(3) having electronic structure that suggests Al(+) ionically bound to WO(y)(-) and WAlO(4) being described as Al(+2) ionically bound to WO(4)(-2). The doubly-occupied 3sp hybrid orbital localized on the Al center is energetically situated between the bonding O-local molecular orbitals and the anti- or non-bonding W-local molecular orbitals. The structures determined in this study are very similar to structures recently determined for the analogous MoAlO(y)(-)/MoAlO(y) cluster series, with subtle differences found in the electronic structures [S. E. Waller, J. E. Mann, E. Hossain, M. Troyer, and C. C. Jarrold, J. Chem. Phys. 137, 024302 (2012)].

Analysis of experimental nucleation data for silver and SiO using scaled nucleation theory

NASA Astrophysics Data System (ADS)

Hale, Barbara N.; Kemper, Paul; Nuth, Joseph A.

1989-10-01

The experimental vapor phase nucleation data of Nuth et al., for silver [J. A. Nuth, K. A. Donnelly, B. Donn, and L. U. Lilleleht, J. Chem. Phys. 77, 2639 (1982)] and SiO [J. A. Nuth and B. Donn, J. Chem. Phys. 85, 1116 (1986)] are reanalyzed using a scaled model for homogeneous nucleation [B. N. Hale, Phys. Rev. A 33, 4156 (1986)]. The approximation is made that the vapor pressure at the nucleation site is not diminished significantly from that at the source (crucible). It is found that the data for ln S have a temperature dependence consistent with the scaled theory ln S≊ΓΩ3/2 [Tc/T-1]3/2, and predict critical temperatures 3800±200 K for silver and 3700±200 K for SiO. One can also extract an effective excess surface entropy per atom Ω=2.1±0.1 and an effective surface tension σ≊1500-0.45T ergs/cm2 for the small silver clusters (assuming a range of nucleation rates from 105 to 1011 cm-3 s-1). The corresponding values for SiO are Ω≊1.7±0.1 and σ≊820-0.22T ergs/cm2 (assuming a range of nucleation rates from 109 to 1012 cm-3 s-1).

Nonintrusive Diagnostic Strategies for Arcjet Stream Characterization

DTIC Science & Technology

2000-04-01

lowpassfiltr. Te aco hinationd of8-0 .3o no M chromaitor sa rta ...... ecdeutcrium lamp’"._• 94 nom Fiber 4- ugt ap Fig. 8. Experimental setup for electrode e...and C. Park, "Stagnation Point Heat lish the validity of this hypothesis, but the spatially Transfer Rate in Nitrogen Plasma Flows: Theory 3B-35 and...R. Loudon, The Quantum Theory of Light, 2nd Ed., Seattle, WA, June, (1990). Clarendon Press, Oxford, pp. 344-347, (1986). 40. W. J. Marinelli, W. J

Evolutionary search for novel superhard phases, or can TiO2 be the hardest oxide? (Invited)

NASA Astrophysics Data System (ADS)

Oganov, A. R.; Lyakhov, A. O.

2010-12-01

Synthesis of novel superhard materials, frequently achieved with high-pressure experimental techniques, is a difficult task. Study of such materials, usually first obtained in very small quantities, is complicated, and this field is full of controversies and artefacts (see, e.g. [1]). Hardness was long believed to be an exceedingly difficult property to model or predict; however, a number of simple models have recently been proposed and shown to yield surprisingly accurate results (see reviews in [2]). We have found [3] a way to further improve these models, by augmenting them with bond-valence model and graph theory. Combining such models with our structure prediction method [4], we have developed a powerful [5] approach for computational design of novel superhard materials. Using this method, we recently addressed [3] the previously proposed [6] possibility that C3N4 may be harder than diamond, and the claim [7] that TiO2-cotunnite is the hardest oxide with the Vickers hardness of 38 GPa. Our results unequivocally suggest that the latter suggestion is incorrect. No TiO2 polymorph can attain hardness greater than 17 GPa [3], i.e. all possible structures of TiO2 are softer than common corundum (Al2O3). Furthermore, TiO2-cotunnite is dynamically unstable at atmospheric pressure [8]. REFERENCES: [1] Oganov A.R., Solozhenko V.L., Kurakevych O.O., Gatti C., Ma Y., Chen J., Liu Z., and Hemley R.J., http://arxiv.org/abs/ 0908.2126 (2009). [2] Theory of Superhard Materials (Special Issue), J. Superhard Materials, issue 3 (2010). [3] Lyakhov A.O., Oganov A.R., in prep. (2010). [4] Oganov A.R., Glass C.W., J. Chem. Phys. 124, 244704 (2006). [5] Oganov A.R., Lyakhov A.O., J. Superhard Mater. 32, 143-147 (2010). [6] Liu A.Y., Cohen M.L., Science 245, 841-842 (1989). [7] Dubrovinsky L.S., Dubrovinskaia N.A., et al., Nature 410, 653-654 (2001). [8] Kim D.Y., et al., Appl. Phys. Lett. 90, 171903 (2007).

Dielectric Response at THz Frequencies of Fe Water Complexes and Their Interaction with O3 Calculated by Density Functional Theory

DTIC Science & Technology

2012-10-24

geometric arrangement of the atoms in a chemical system , at the maximal peak of the energy surface separating reactants from products . In the...Sonnenberg, M. Hada, M. Ehara, K. Toyota , R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda , O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery... using DFT. The calculation of ground state resonance structure is for the construction of parameterized dielectric response functions for excitation

Collisions of O+ with He at low energies

NASA Astrophysics Data System (ADS)

Joseph, Dwayne C.; Saha, B. C.; Zhao, L. B.

2009-05-01

We have investigated the following charge transfer processO^+( ^4S^0, ^2D^0, ^2P^0)+He->O( ^3P)+He^+-δE using the full quantum [1] and semi-classical molecular [2]orbital close-coupling (MOCC) approximations. The quantum MOCC equations are solved numerically in the adiabatic representation [3]. Using MRD-CI package [4] the ab initio configuration interaction calculation is carried out for potential energies. Details of our findings will be reported in the conference. [1] B. H. Bransden and M. R. C. McDowell, ``Charge Exchange and the Theory of Ion-Atom Collisions'', Clarendon Press, Oxford, 1992. [2] M. Kimura and N. F. Lane, At. Mol. Opt. Phys 26, 79 (1990). [3] J. P. Braga and J. C. Belchoir, J. Comput. Chem 17, 1559 (1996). [4] R. J. Buenker, ``Current Aspects of Quantum Chemistry 1981, Vol 21, edited by R. Carbo (Elsevier, Amsterdam), p 17.

The Application of Some Hartree-Fock Model Calculation to the Analysis of Atomic and Free-Ion Optical Spectra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hayhurst, Thomas Laine

1980-08-06

Techniques for applying ab-initio calculations to the is of atomic spectra are investigated, along with the relationship between the semi-empirical and ab-initio forms of Slater-Condon theory. Slater-Condon theory is reviewed with a focus on the essential features that lead to the effective Hamiltonians associated with the semi-empirical form of the theory. Ab-initio spectroscopic parameters are calculated from wavefunctions obtained via self-consistent field methods, while multi-configuration Hamiltonian matrices are constructed and diagonalized with computer codes written by Robert Cowan of Los Alamos Scientific Laboratory. Group theoretical analysis demonstrates that wavefunctions more general than Slater determinants (i.e. wavefunctions with radial correlations betweenmore » electrons) lead to essentially the same parameterization of effective Hamiltonians. In the spirit of this analysis, a strategy is developed for adjusting ab-initio values of the spectroscopic parameters, reproducing parameters obtained by fitting the corresponding effective Hamiltonian. Secondary parameters are used to "screen" the calculated (primary) spectroscopic parameters, their values determined by least squares. Extrapolations of the secondary parameters determined from analyzed spectra are attempted to correct calculations of atoms and ions without experimental levels. The adjustment strategy and extrapolations are tested on the K I sequence from K 0+ through Fe 7+, fitting to experimental levels for V 4+, and Cr 5+; unobserved levels and spectra are predicted for several members of the sequence. A related problem is also discussed: Energy levels of the Uranium hexahalide complexes, (UX 6) 2- for X= F, Cl, Br, and I, are fit to an effective Hamiltonian (the f 2 configuration in O h symmetry) with corrections proposed by Brian Judd.« less

Intermediate-coupling theory of the spin polaron in the {ital t}-{ital J} model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barentzen, H.

1996-03-01

The spin polaron in the {ital t-J} model, i.e., a hole dressed by a cloud of virtual magnons of the antiferromagnetic spin background, is treated within the framework of intermediate-coupling theory. The original {ital t}-{ital J} model is first reformulated in terms of spinless fermions and bosons by means of the generalized Dyson-Maleev representation (DMR). The latter may be regarded as the natural extension of the ordinary DMR of pure (undoped) spin systems to the case where holes are present, and is similar to the one originally proposed by Schmitt-Rink, Varma, and Ruckenstein. The reformulated {ital t}-{ital J} model, whichmore » is reminiscent of the Fr{umlt o}hlich Hamiltonian, is then subjected to a series of unitary transformations, analogous to those employed by Lee, Low, and Pines in their treatment of the Fr{umlt o}hlich polaron. Our approach yields an approximate quasiparticle energy {ital E}({ital k}{bold )} as well as the corresponding eigenvector. To explore the range of validity of our theory, the analytic expressions are then further analyzed for intermediate ({ital J}/{ital t}=0.4) and strong ({ital J}/{ital t}=0.08) coupling, where special attention is paid to the quasiparticle bandwidth {ital W}. The intermediate-coupling result for {ital E}({ital k}{bold )} is in excellent agreement with the dispersion curve recently obtained by Dagotto and co-workers by means of a Green function Monte Carlo method. Even in the strong-coupling range the bandshape remains qualitatively correct. The bandwidth {ital W} is rather accurate for weak coupling ({ital J}/{ital t}{approx_gt}3), and still reasonable in the intermediate range 0.4{approx_lt}{ital J}/{ital t}{le}3, where it deviates from the correct values by some 10-20%. Our theory fails, however, to describe the proper behavior of {ital W} in the strong-coupling regime. This shows that the limitations of our approach manifest themselves in the bandwidths rather than in the shapes of the dispersion curves.« less

O-Acetyl Side-Chains in Monosaccharides: Redundant NMR Spin-Couplings and Statistical Models for Acetate Ester Conformational Analysis.

PubMed

Turney, Toby; Pan, Qingfeng; Sernau, Luke; Carmichael, Ian; Zhang, Wenhui; Wang, Xiaocong; Woods, Robert J; Serianni, Anthony S

2017-01-12

α- and β-d-glucopyranose monoacetates 1-3 were prepared with selective 13 C enrichment in the O-acetyl side-chain, and ensembles of 13 C- 1 H and 13 C- 13 C NMR spin-couplings (J-couplings) were measured involving the labeled carbons. Density functional theory (DFT) was applied to a set of model structures to determine which J-couplings are sensitive to rotation of the ester bond θ. Eight J-couplings ( 1 J CC , 2 J CH , 2 J CC , 3 J CH , and 3 J CC ) were found to be sensitive to θ, and four equations were parametrized to allow quantitative interpretations of experimental J-values. Inspection of J-coupling ensembles in 1-3 showed that O-acetyl side-chain conformation depends on molecular context, with flanking groups playing a dominant role in determining the properties of θ in solution. To quantify these effects, ensembles of J-couplings containing four values were used to determine the precision and accuracy of several 2-parameter statistical models of rotamer distributions across θ in 1-3. The statistical method used to generate these models has been encoded in a newly developed program, MA'AT, which is available for public use. These models were compared to O-acetyl side-chain behavior observed in a representative sample of crystal structures, and in molecular dynamics (MD) simulations of O-acetylated model structures. While the functional form of the model had little effect on the precision of the calculated mean of θ in 1-3, platykurtic models were found to give more precise estimates of the width of the distribution about the mean (expressed as circular standard deviations). Validation of these 2-parameter models to interpret ensembles of redundant J-couplings using the O-acetyl system as a test case enables future extension of the approach to other flexible elements in saccharides, such as glycosidic linkage conformation.

Piaget and Education

ERIC Educational Resources Information Center

Gelman, Rochel

1971-01-01

A review of Science and Education and the Psychology of the Child (Grossman, 1970) by Jean Piaget and Educational Implications of Piaget's Theory (Ginn-Blaisdell, 1970) by Irene J. Athey and Duane O. Rubadeau. (CK)

Investigations of Tectonic Stress, Applied Relaxation-Source Theory to Earthquake-Explosion Discrimination

DTIC Science & Technology

1975-08-15

mA^.J.mJ.^:.1V..^....-.:J-.,.;.l.^-^_-.^. -^ LA . , - ^-M immmmmmmmmmunm —— ^^ ■■ riiM^i-iflj^i^jV^jHl^^HI1,^« 23 earthquake with a...at a t im e c he f il te r o u tp u t £ t cy cl e of t he fi i r la rg e ea rt h q u a fc...such is the case for several of the deep events examined with the VFM technique. Suggestions as to the rea- son for the lack of discrimination of

Transactions of the Eleventh Army Conference on Applied Mathematics and Computing

DTIC Science & Technology

1994-03-01

Hu, S., Laksmikantham, V. and Rama Mohana Rao , M., Nonlinear Variation of Parameters formula for Integro-differential equations of Volterra type, J. M...454-457, 1986 [31 N.K. Sinha and G.P. Rao , Identification of continuous-time systems, Boston: Kluwer Academic, 1991. [41 J. Ezzine and C.D. Johnson...Theory, pages 536-548, 1989. [15] J.A. O’Sullivan, P. Moulin, and D.L. Snyder. Cramer- rao bounds for constrained spectrum estimation with application

Effects of Solvation On One- and Two-Photon Spectra of Coumarin Derivatives: A TDDFT Study (Preprint)

DTIC Science & Technology

2006-10-01

1999,103,9614. (14) Pal, H.; Nad, S.; Kumbhakar, M. J Chern. Phys. 2003, 119,443. (15) Barik , A.; Nath, S.; Pal, H. J Chern. Phys. 2003, 119, 10202...Signature// TIM J . SCHUMACHER, Chief Survivability and Sensor Materials Division This report is published in the interest of...6-311 ++G(d,p) and the aug-cc-pVTZ basis sets. Theory Expt System/Method E(S])f Jlo]Energy (JlO]) [ j ]Solvent C120 CAMB3LYP 4.29 (4.24)0.373 (0.368

Theoretical characterization of the F(2)O(3) molecule by coupled-cluster methods.

PubMed

Huang, Ming-Ju; Watts, John D

2010-09-23

Coupled-cluster calculations with extended basis sets that include noniterative connected triple excitations (CCSD(T)) have been used to study the FOOOF isomer of F(2)O(3). Second-order Moller-Plessett perturbation theory (MP2) and density-functional theory (B3LYP functional) calculations have also been performed for comparison. Two local minima of similar energy, namely, conformers of C(2) and C(s) symmetry have been located. Structures, harmonic vibrational frequencies, and standard enthalpies and free energies of formation have been calculated. The calculated bond lengths of F(2)O(3) are more characteristic of those in F(2)O and a "normal" peroxide than the unusual bond lengths in F(2)O(2). Both conformers have equal F-O and O-O bond lengths, contrary to a recent suggestion of an unsymmetrical structure. The harmonic vibrational frequencies can aid possible identification of gaseous F(2)O(3). The calculated Δ(f)H° and Δ(f)G° are 110 and 173 kJ mol(-1), respectively. These values are based on extrapolation of CCSD(T) results with augmented triple- and quadruple-ζ basis sets and are expected to be within chemical accuracy (i.e., 1 kcal mol(-1) or 4 kJ mol(-1)). F(2)O(3) is calculated to be stable to decomposition to either FO + FOO or F(2) + O(3), but unstable to decomposition to its elements, to F(2)O(2) + (1)/(2)O(2), and to F(2)O + O(2).

An economical semi-analytical orbit theory for micro-computer applications

NASA Technical Reports Server (NTRS)

Gordon, R. A.

1988-01-01

An economical algorithm is presented for predicting the position of a satellite perturbed by drag and zonal harmonics J sub 2 through J sub 4. Simplicity being of the essence, drag is modeled as a secular decay rate in the semi-axis (retarded motion); with the zonal perturbations modeled from a modified version of the Brouwers formulas. The algorithm is developed as: an alternative on-board orbit predictor; a back up propagator requiring low energy consumption; or a ground based propagator for microcomputer applications (e.g., at the foot of an antenna). An O(J sub 2) secular retarded state partial matrix (matrizant) is also given to employ with state estimation. The theory was implemented in BASIC on an inexpensive microcomputer, the program occupying under 8K bytes of memory. Simulated trajectory data and real tracking data are employed to illustrate the theory's ability to accurately accommodate oblateness and drag effects.

An economical semi-analytical orbit theory for micro-computer applications

NASA Technical Reports Server (NTRS)

Gordon, R. A.

1986-01-01

An economical algorithm is presented for predicting the position of a satellite perturbed by drag and zonal harmonics J2 through J4. Simplicity being of the essence, drag is modeled as a secular decay rate in the semimajor axis (retarded motion) with the zonal perturbations modeled from a modified version of Brouwers formulas. The algorithm is developed as an alternative on-board orbit predictor; a back up propagator requiring low energy consumption; or a ground based propagator for microcomputer applications (e.g., at the foot of an antenna). An O(J2) secular retarded state partial matrix (matrizant) is also given to employ with state estimation. The theory has been implemented in BASIC on an inexpensive microcomputer, the program occupying under 8K bytes of memory. Simulated trajectory data and real tracking data are employed to illustrate the theory's ability to accurately accommodate oblateness and drag effects.

Study of MoVO(y) (y = 2-5) anion and neutral clusters using anion photoelectron spectroscopy and density functional theory calculations.

PubMed

Mann, Jennifer E; Rothgeb, David W; Waller, Sarah E; Jarrold, Caroline Chick

2010-10-28

The vibrationally resolved anion photoelectron (PE) spectra of MoVO(y)(-) (y = 2 - 5) metal suboxide clusters are presented and analyzed in the context of density functional theory (DFT) calculations. The electronically congested spectra reflect an increase in cluster electron affinity with increasing oxidation state. Ion beam hole-burning results reveal the features in the PE spectra of MoVO(2)(-) and MoVO(4)(-) are a result of only one anion isomer, while at least two isomers contribute to electronic structure observed in the PE spectrum of MoVO(3)(-). Spectral features of the binary systems are compared to their pure analogs, Mo(2)O(y) and V(2)O(y). An attempt to characterize the anion and neutral electronic and molecular structures is made by comparison with results from DFT calculations. However, reconciliation between the cluster spectra and the calculated spectroscopic parameters is not as straightforward as in previous studies on similar systems (Yoder, B. L.; Maze, J. T.; Raghavachari, K.; Jarrold, C. C. J. Chem. Phys. 2005, 122, 094313 and Mayhall, N. J.; Rothgeb, D. W.; Hossain, E.; Raghavachari, K.; Jarrold, C. C. J. Chem. Phys. 2009, 130, 124313).

A Theoretical Investigation of the Effects of Cs and O2 Adsorbates on Field Emission Properties of Single Wall Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Akdim, Brahim; Duan, Xiaofeng; Pachter, Ruth

2003-03-01

We present a comprehensive theoretical study on the effects of Cs and O2 adsorbates on the field emission properties of single-wall carbon nanotubes (SWCNTs). Experimentally, O2 adsorption was shown to cause current suppression [1], while a current enhancement has been reported for Cs deposition on CNTs [2]. In this work, we investigated the adsorption mechanisms of Cs and O2 at the tips of capped and uncapped C(5,5) CNTs, using density functional theory, in order to gain insight into the effects on emission characteristics. Structural and electronic properties will be discussed in detail. We also report on the effects of an applied field on the reaction mechanisms. [1] S. C. Lim, Y. C. Choi, H. J. Jeong, Y. M. Shin, K. H. An, D. J. Bae, Y. H. Lee, N. S. Lee, and J. M. Kim, Adv. Mater. 13, 1563 (2001). [2] A. Wadhawan, R. E. Stallcup II, and J. M. Perez, Apply. Phys. Lett. 78, 108 (2001).

First-principles Studies of Ferroelectricity in BiMnO3 Thin Films

NASA Astrophysics Data System (ADS)

Wang, Yun-Peng; Cheng, Hai-Ping

The ferroelectricity in BiMnO3 thin films is a long-standing problem. We employed a first-principles density functional theory with inclusion of the local Hubbard Coulomb (U) and exchange (J) terms. The parameters U and J are optimized to reproduce the atomic structure and the energy gap of bulk C2/c BiMnO3. With these optimal U and J parameters, the calculated ferromagnetic Curie temperature and lattice dynamics properties agree with experiments. We then studied the ferroelectricity in few-layer BiMnO3 thin films on SrTiO3(001) substrates. Our calculations identified ferroelectricity in monolayer, bilayer and trilayer BiMnO3 thin films. We find that the energy barrier for 90° rotation of electric polarization is about 3 - 4 times larger than that of conventional ferroelectric materials. This work was supported by the US Department of Energy (DOE), Office of Basic Energy Sciences (BES), under Contract No. DE-FG02-02ER45995. Computations were done using the utilities of the National Energy Research Scientific Computing Center (NERSC).

Joint experimental and computational 17O solid state NMR study of Brownmillerite Ba2In2O5.

PubMed

Dervişoğlu, Rıza; Middlemiss, Derek S; Blanc, Frédéric; Holmes, Lesley A; Lee, Yueh-Lin; Morgan, Dane; Grey, Clare P

2014-02-14

Structural characterization of Brownmillerite Ba2In2O5 was achieved by an approach combining experimental solid-state NMR spectroscopy, density functional theory (DFT) energetics, and GIPAW NMR calculations. While in the previous study of Ba2In2O5 by Adler et al. (S. B. Adler, J. A. Reimer, J. Baltisberger and U. Werner, J. Am. Chem. Soc., 1994, 116, 675-681), three oxygen resonances were observed in the (17)O NMR spectra and assigned to the three crystallographically unique O sites, the present high resolution (17)O NMR measurements under magic angle spinning (MAS) find only two resonances. The resonances have been assigned using first principles (17)O GIPAW NMR calculations to the combination of the O ions connecting the InO4 tetrahedra and the O ions in equatorial sites in octahedral InO6 coordination, and to the axial O ions linking the four- and six-fold coordinated In(3+) ions. Possible structural disorder was investigated in two ways: firstly, by inclusion of the high-energy structure also previously studied by Mohn et al. (C. E. Mohn, N. L. Allan, C. L. Freeman, P. Ravindran and S. Stølen, J. Solid State Chem., 2005, 178, 346-355), where the structural O vacancies are stacked rather than staggered as in Brownmillerite and, secondly, by exploring structures derived from the ground-state structure but with randomly perturbed atomic positions. There is no noticeable NMR evidence for any substantial occupancy of the high-energy structure at room temperature.

Observation of a Moderate Strength Interaction of Hydrogen with a Coinage Metal Halide: the Rotational Spectrum and Structure of the {p}{-H}_2{-CuCl} and {o}{-H}_2{-CuCl} Complexes

NASA Astrophysics Data System (ADS)

Pickett, Herbert M.; Obenchain, Daniel A.; Grubbs, G. S. Grubbs, Ii; Novick, Stewart E.

2013-06-01

Rotational transitions of the p-H_2-CuCl and o-H_2-CuCl have been observed on a laser ablation equipped FTMW cavity instrument. Computational studies preformed using the APFD density functional and MP2 level of theory were used to predict the structure of the p-H_2-CuCl. Measurements from the J=1-0 to the J=3-2 transitions were used to determine the rotational constants, centrifugal distortion constants, and quadrupole coupling constants for multiple isotopologues of the p-H_2-CuCl species. Similar constants, including spin-spin coupling constants, have also been determined for the o-H_2-CuCl species for the J=2-1 and the J=3-2 transitions. The eQq of the copper in p-H_2-^{63}Cu^{35}Cl was found to be 52.058(2) MHz, a change from the monomer ^{63}Cu^{35}Cl value of 16.1712(24) MHz. A. Austin, G. A. Petersson, M. J. Frisch, F. J. Dobek, G. Scalmani, and K. J. Throssell. Chem. Theor. Comp. 8 (2012) 4989. K. D. Hensel, C. Styger, W. Jager, A. J. Merer, and M. C. L. Gerry, J. Chem. Phys. 99(1993) 3320.

Measurement of the distribution coefficient of neodymium in cubic ZrO 2

NASA Astrophysics Data System (ADS)

Römer, H.; Luther, K.-D.; Assmus, W.

1993-05-01

The incorporation of solute elements into single crystals has been examined for many years. In this paper we investigate the distribution coefficient of Nd 2O 3 in cubic stabilized zirconiumdioxide crystals. The distribution coefficient is measured as a function of the growth velocity. The validity of the Burton-Prim-Slichter theory [J.A. Burton, R.C. Prim and W.P. Slichter, J. Chem. Phys. 21 (1953) 1987] for the system zirconium dioxide/yttrium oxide is confirmed by the experimental results. The value for the equilibrium distribution coefficient is evaluated as k0 = 0.426.

Dynamics of the Spin Liquid Phase of Cs2CuCl4

NASA Astrophysics Data System (ADS)

Ma, Ookie; Vachon, Marc-Andre; Mitrovi{Ć}, Vesna F.; Marston, Brad

2008-03-01

The dynamics of a spin-liquid phase of an antiferromagnet on the anisotropic triangular lattice and in a magnetic field are studied with a combination of Gutzwiller-projected wavefunctions and mean-field theory. Candidate ground states that support fermionic gapless spinon excitations include four different U(1) spin liquidsootnotetextY. Zhou, X. G. Wen, cond-mat/0210662 (2003).. The lattice and the states interpolate between limiting cases of 1D decoupled chains (J/J^' = 0) and the isotropic 2D square lattice (J/J^'= ∞). Parameters of the mean field theory are chosen to minimize the ground state energy of the corresponding Gutzwiller-projected wavefunction. The spin-lattice relaxation rate 1/T1, calculated within the mean-field approximation, is compared to NMR measurementsootnotetextM. A. Vachon, O. Ma, J. B. Marston, V. F. Mitrovi'c, unpublished (2007). in the spin liquid phase of Cs2CuCl4ootnotetextY. Tokiwa, T. Radu, R. Coldea, H. Wilhelm, Z. Tylczynski, F. Steglich, PRB 73, 134414 (2006)..

Improved modification for the density-functional theory calculation of thermodynamic properties for C-H-O composite compounds.

PubMed

Liu, Min Hsien; Chen, Cheng; Hong, Yaw Shun

2005-02-08

A three-parametric modification equation and the least-squares approach are adopted to calibrating hybrid density-functional theory energies of C(1)-C(10) straight-chain aldehydes, alcohols, and alkoxides to accurate enthalpies of formation DeltaH(f) and Gibbs free energies of formation DeltaG(f), respectively. All calculated energies of the C-H-O composite compounds were obtained based on B3LYP6-311++G(3df,2pd) single-point energies and the related thermal corrections of B3LYP6-31G(d,p) optimized geometries. This investigation revealed that all compounds had 0.05% average absolute relative error (ARE) for the atomization energies, with mean value of absolute error (MAE) of just 2.1 kJ/mol (0.5 kcal/mol) for the DeltaH(f) and 2.4 kJ/mol (0.6 kcal/mol) for the DeltaG(f) of formation.

Formally exact integral equation theory of the exchange-only potential in density functional theory: Refined closure approximation

NASA Astrophysics Data System (ADS)

March, N. H.; Nagy, Á.

A fonnally exact integral equation theory for the exchange-only potential Vx(r) in density functional theory was recently set up by Howard and March [I.A. Howard, N.H. March, J. Chem. Phys. 119 (2003) 5789]. It involved a `closure' function P(r) satisfying the exact sum rule ∫ P(r) dr = 0. The simplest choice P(r) = 0 recovers then the approximation proposed by Della Sala and Görling [F. Della Sala, A. Görling, J. Chem. Phys. 115 (2001) 5718] and by Gritsenko and Baerends [O.V. Gritsenko, E.J. Baerends, Phys. Rev. A 64 (2001) 042506]. Here, refined choices of P(r) are proposed, the most direct being based on the KLI (Krieger-Li-Iafrate) approximation. A further choice given some attention is where P(r) involves frontier orbital properties. In particular, the introduction of the LUMO (lowest unoccupied molecular) orbital, along with the energy separation between HOMO (highest occupied molecular orbital) and LUMO levels, should prove a significant step beyond current approximations to the optimized potential method, all of which involve only single-particle occupied orbitals.

Exact collisional moments for plasma fluid theories

NASA Astrophysics Data System (ADS)

Pfefferlé, D.; Hirvijoki, E.; Lingam, M.

2017-04-01

The velocity-space moments of the often troublesome nonlinear Landau collision operator are expressed exactly in terms of multi-index Hermite-polynomial moments of distribution functions. The collisional moments are shown to be generated by derivatives of two well-known functions, namely, the Rosenbluth-MacDonald-Judd-Trubnikov potentials for a Gaussian distribution. The resulting formula has a nonlinear dependency on the relative mean flow of the colliding species normalised to the root-mean-square of the corresponding thermal velocities and a bilinear dependency on densities and higher-order velocity moments of the distribution functions, with no restriction on temperature, flow, or mass ratio of the species. The result can be applied to both the classic transport theory of plasmas that relies on the Chapman-Enskog method, as well as to derive collisional fluid equations that follow Grad's moment approach. As an illustrative example, we provide the collisional ten-moment equations with exact conservation laws for momentum- and energy-transfer rates.

Exact collisional moments for plasma fluid theories

NASA Astrophysics Data System (ADS)

Pfefferle, David; Hirvijoki, Eero; Lingam, Manasvi

2017-10-01

The velocity-space moments of the often troublesome nonlinear Landau collision operator are expressed exactly in terms of multi-index Hermite-polynomial moments of the distribution functions. The collisional moments are shown to be generated by derivatives of two well-known functions, namely the Rosenbluth-MacDonald-Judd-Trubnikov potentials for a Gaussian distribution. The resulting formula has a nonlinear dependency on the relative mean flow of the colliding species normalised to the root-mean-square of the corresponding thermal velocities, and a bilinear dependency on densities and higher-order velocity moments of the distribution functions, with no restriction on temperature, flow or mass ratio of the species. The result can be applied to both the classic transport theory of plasmas, that relies on the Chapman-Enskog method, as well as to deriving collisional fluid equations that follow Grad's moment approach. As an illustrative example, we provide the collisional ten-moment equations with exact conservation laws for momentum- and energy-transfer rate.

Exact collisional moments for plasma fluid theories

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pfefferlé, D.; Hirvijoki, E.; Lingam, M.

The velocity-space moments of the often troublesome nonlinear Landau collision operator are expressed exactly in terms of multi-index Hermite-polynomial moments of distribution functions. The collisional moments are shown to be generated by derivatives of two well-known functions, namely, the Rosenbluth-MacDonald-Judd-Trubnikov potentials for a Gaussian distribution. The resulting formula has a nonlinear dependency on the relative mean flow of the colliding species normalised to the root-mean-square of the corresponding thermal velocities and a bilinear dependency on densities and higher-order velocity moments of the distribution functions, with no restriction on temperature, flow, or mass ratio of the species. The result can bemore » applied to both the classic transport theory of plasmas that relies on the Chapman-Enskog method, as well as to derive collisional fluid equations that follow Grad's moment approach. As an illustrative example, we provide the collisional ten-moment equations with exact conservation laws for momentum-and energy-transfer rates.« less

Exact collisional moments for plasma fluid theories

DOE PAGES

Pfefferlé, D.; Hirvijoki, E.; Lingam, M.

2017-04-01

The velocity-space moments of the often troublesome nonlinear Landau collision operator are expressed exactly in terms of multi-index Hermite-polynomial moments of distribution functions. The collisional moments are shown to be generated by derivatives of two well-known functions, namely, the Rosenbluth-MacDonald-Judd-Trubnikov potentials for a Gaussian distribution. The resulting formula has a nonlinear dependency on the relative mean flow of the colliding species normalised to the root-mean-square of the corresponding thermal velocities and a bilinear dependency on densities and higher-order velocity moments of the distribution functions, with no restriction on temperature, flow, or mass ratio of the species. The result can bemore » applied to both the classic transport theory of plasmas that relies on the Chapman-Enskog method, as well as to derive collisional fluid equations that follow Grad's moment approach. As an illustrative example, we provide the collisional ten-moment equations with exact conservation laws for momentum-and energy-transfer rates.« less

Sliding and Debonding Inclusions

DTIC Science & Technology

1988-08-15

19 124 List of Publications Published under ARO StonsorshiD during this period 1. R.R. Castles and T. Mura, The analysis of eigenstrains outside of an...slippding interface, J. Aonl. Mech., 53 (1986) 103- 107. 12. N. Kinoshita and T. Mura, An ellipsoidal inclusion with polynomial eigenstrains , Quart...Theory and application of harmonic eigenstrains , O.J.Mech. ADDl Math., 40 (1987) 169-188. 20. T. Mura, The eigenstrains method applied to fracture

Assessing Leaders’ Character. Character and Leadership: A Theoretical Integration of Two Emerging Concepts. Implications for Research and Teaching

DTIC Science & Technology

2011-11-01

Walumbwa, F. O., Avolio, B. J., Gardner, W. L., Wernsing, T. S., & Peterson, S. J. (2008). Authentic leadership : Development and validation of a theory ...AFRL-AFOSR-UK-TR-2011-0053 Assessing Leader’s Character Character and Leadership : A Theoretical Integration... Leadership and Communication Studies Casern Birmensdorf, Switzerland 8903 EOARD GRANT 10-3099 November 2011 Final Report for 14 September

Tri-Service Literacy and Readability: Workshop Proceedings.

DTIC Science & Technology

1980-03-01

LN zC t’ DC D -2l C CC U CC., r C CzC.C-.C, CC C ~ ., caCQ.. *’UC - -C CL UQC’CC Ci - CT 0 --. . C DJZDCU- CC C C. C C...8217 flCCD.- CC, CCC~4J o zC C-Ca C ,.-C,-.O ,-,- CC CC,.. -- r C C,- -z~~~~~~~~~~~~~~~ (U’~’ C- O’ ,.0 C CCC,.. D Ca D CCCO.C - 0.a l F--Ci E CC CC CDO C C...understanding in problem solving. In Catellan, N. J., Jr., Pisoni, D . B., & Potts G. R . (Eds.), Cognitive theory. Hillsdale, NJ: Lawrence Erlbaum

Foundations of a New Test Theory

DTIC Science & Technology

1989-10-01

AN’ZAT’j %NR O ~pS 6E NAME OF PERFORMING ORGANZA 𔃻ON 6t) U F[CE SYVBO-) ?a NAME OF MO)N OO Na Opu( ,k’ Idca i..a as nc 0 r c (If applicable) 6c ADDRESS (City...1987). Theories of knowledge restructuring in development. Review of Educational Research, 57, 51-67. Weiss, D. (1 08 4 ). Application of computerized

Control Theory with Applications to Naval Hydrodynamics: The First David W. Taylor Lectures -- April 1972

DTIC Science & Technology

1975-12-01

G(xT, T) - G(zT, T) > 0 0 Hence, from the assumptions on F and G, [F 6x + F(u) - F(v)] da + G 6x(T) > 0 •’, X X \\) x By (1.18), [ Fx (i...properties of $ was (1.15) |^ (T, t) = - $(T, t) f^(t) 12 Then £T = Fx (t) *(t, t) - J Fx (T) |j- $(T, t) dT - Gx(T) |j *(T...t) = F (t) + J F (T) 4>(Tt O f (t) dT + Gv(T)*(T, t) f (t) X "£. A A X X = Fx (t) - "[ J FX (T) *(T

Full magnetic dispersion relation in the frustrated quasi-1D ferromagnet Ca2Y2Cu5O10

NASA Astrophysics Data System (ADS)

Matsuda, M.; Ma, J.; Garlea, V. O.; Nishimoto, S.; Drechsler, S.-L.; Kuzian, R. O.; Ito, T.; Yamaguchi, H.; Oka, K.

2014-03-01

Ca2Y2Cu5O10 consists of edge-sharing CuO2 chains, in which Cu2+ ions carry spin 1/2. The nearest-neighbor (J1) and the next-nearest-neighbor interaction (J2) are ferromagnetic and antiferromagnetic, respectively. For the J1-J2 model the theory predicts that when the ratio α(= | J2 /J1 |) becomes larger than 0.25, the ground state becomes a spiral state. For the aforementioned compound, Kuzian et al. determined α to be 0.19, which is close to the critical value. However, the parameters were fitted using the observed data up to ~10 meV, above which the magnetic excitations were found to be broadened. In order to determine the overall dispersion relation, we performed inelastic neutron scattering experiments using the HYSPEC neutron spectrometer at the SNS. We succeeded in observing the full magnetic dispersion that extends up to ~55 meV. As previously observed, the magnetic excitations appeared to almost vanish at ~11.5 meV. We also found another noticeable gap-like behavior at ~28 meV. We re-evaluate the essential exchange coupling parameters and discuss the origin of gap-like regions in the spin-wave dispersion.

Water dissociative adsorption on NiO(111): Energetics and structure of the hydroxylated surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Wei; Bajdich, Michal; Carey, Spencer

The energetics of the reactions of water with metal oxide surfaces are of tremendous interest for catalysis, electrocatalysis, and geochemistry, yet the energy for the dissociative adsorption of water was only previously measured on one well-defined oxide surface, iron oxide. In the present paper, the enthalpy of the dissociative adsorption of water is measured on NiO(111)-2 × 2 at 300 K using single-crystal adsorption calorimetry. The differential heat of dissociative adsorption decreases with coverage from 170 to 117 kJ/mol in the first 0.25 ML of coverage. Water adsorbs molecularly on top of that, with a heat of ~92 kJ/mol. Densitymore » functional theory (DFT) calculations reproduce the measured energies well (all within 17 kJ/mol) and provide insight into the atomic-level structure of the surfaces studied experimentally. They show that the oxygen-terminated O-octo(2 × 2) structure is the most stable NiO(111)-2 × 2 termination and gives reaction energies with water that are more consistent with the calorimetry results than the metal-terminated surface. They show that water adsorbs dissociatively on this (2 × 2)-O-octo surface to produce a hydroxyl-covered surface with a heat of adsorption of 171 ± 5 kJ/mol in the low-coverage limit (very close to 170 kJ/mol experimentally) and an integral heat that decreases by 14 kJ/mol up to saturation (compared to ~30 kJ/mol experimentally). As a result, sensitivity of this reaction’s energy to choice of DFT method is tested using a variety of different exchange correlation functionals, including HSE06, and found to be quite weak.« less

Water dissociative adsorption on NiO(111): Energetics and structure of the hydroxylated surface

DOE PAGES

Zhao, Wei; Bajdich, Michal; Carey, Spencer; ...

2016-09-19

The energetics of the reactions of water with metal oxide surfaces are of tremendous interest for catalysis, electrocatalysis, and geochemistry, yet the energy for the dissociative adsorption of water was only previously measured on one well-defined oxide surface, iron oxide. In the present paper, the enthalpy of the dissociative adsorption of water is measured on NiO(111)-2 × 2 at 300 K using single-crystal adsorption calorimetry. The differential heat of dissociative adsorption decreases with coverage from 170 to 117 kJ/mol in the first 0.25 ML of coverage. Water adsorbs molecularly on top of that, with a heat of ~92 kJ/mol. Densitymore » functional theory (DFT) calculations reproduce the measured energies well (all within 17 kJ/mol) and provide insight into the atomic-level structure of the surfaces studied experimentally. They show that the oxygen-terminated O-octo(2 × 2) structure is the most stable NiO(111)-2 × 2 termination and gives reaction energies with water that are more consistent with the calorimetry results than the metal-terminated surface. They show that water adsorbs dissociatively on this (2 × 2)-O-octo surface to produce a hydroxyl-covered surface with a heat of adsorption of 171 ± 5 kJ/mol in the low-coverage limit (very close to 170 kJ/mol experimentally) and an integral heat that decreases by 14 kJ/mol up to saturation (compared to ~30 kJ/mol experimentally). As a result, sensitivity of this reaction’s energy to choice of DFT method is tested using a variety of different exchange correlation functionals, including HSE06, and found to be quite weak.« less

Soldier Dimension in Battle. Volume I.

DTIC Science & Technology

1983-01-01

actions that could be undertaken to improve soldier performance. r.r TAB j.9 I 1, Lt tAnrC&il O ML ~ -- . J TABLE OF CONTENTS Volume 1 - Final Report 1... Analysis 1-49 Criteria Develomnt for the Soldier Dimension 1-59 Soldier Performance in Continuous Operations 1-60 Leadershin Role 1-60 ART? Data Develonment...have also emphasized the importance of cognitive-behaviorism, situational analysis , and systems theory because of our focus on human performance

Looking like a criminal: stereotypical black facial features promote face source memory error.

PubMed

Kleider, Heather M; Cavrak, Sarah E; Knuycky, Leslie R

2012-11-01

The present studies tested whether African American face type (stereotypical or nonstereotypical) facilitated stereotype-consistent categorization, and whether that categorization influenced memory accuracy and errors. Previous studies have shown that stereotypically Black features are associated with crime and violence (e.g., Blair, Judd, & Chapleau Psychological Science 15:674-679, 2004; Blair, Judd, & Fallman Journal of Personality and Social Psychology 87:763-778, 2004; Blair, Judd, Sadler, & Jenkins Journal of Personality and Social Psychology 83:5-252002); here, we extended this finding to investigate whether there is a bias toward remembering and recategorizing stereotypical faces as criminals. Using category labels, consistent (or inconsistent) with race-based expectations, we tested whether face recognition and recategorization were driven by the similarity between a target's facial features and a stereotyped category (i.e., stereotypical Black faces associated with crime/violence). The results revealed that stereotypical faces were associated more often with a stereotype-consistent label (Study 1), were remembered and correctly recategorized as criminals (Studies 2-4), and were miscategorized as criminals when memory failed. These effects occurred regardless of race or gender. Together, these findings suggest that face types have strong category associations that can promote stereotype-motivated recognition errors. Implications for eyewitness accuracy are discussed.

Multicategorical Spline Model for Item Response Theory.

ERIC Educational Resources Information Center

Abrahamowicz, Michal; Ramsay, James O.

1992-01-01

A nonparametric multicategorical model for multiple-choice data is proposed as an extension of the binary spline model of J. O. Ramsay and M. Abrahamowicz (1989). Results of two Monte Carlo studies illustrate the model, which approximates probability functions by rational splines. (SLD)

A Uniform Approach to Type Theory

DTIC Science & Technology

1989-01-01

logical and statistical techniques. There is no comprehensive survey on implementation issues. Some partial aspects are described in...U. de Paris (1930). In: Ecrits logiques de Jacques Herbrand, PUF Paris (1968). [71] C. M. Hoffmann, M. J. O’Donnell. "Programming with Equations

Cross-Coordinated Control: An Experimentally Verified Technique for the Hybrid Twist and Wrench Control of a Voltage-Controlled Industrial Robot

DTIC Science & Technology

1988-12-30

11 2.1 Introduction and O bjective ............................ 11 2.2 Line Geometry and Screw Theory ....... .................. 12 2.3 K inestatics... geometry . 13 Also, an important requirement for many advanced control strategies is the capability for real time velocity computation . While the...dynamics reduces to the following familiar equation. r = H(0)0 + C ( O , O ) + G( O ) + J(G)Tw (3.51) Here 0 is a vector of joint angles, H is the inertia matrix, C

Theory and Evaluation of Battlefield Visualization in Context

DTIC Science & Technology

2009-06-01

Georgia, 15-19 Oct 2000. SA Technologies, Inc. Neisser , U . (1967). Cognitive Psychology. Appleton-Century-Crofts: New York. Novak, J. and Wurst, M...On the other hand, reflective cognition is the term used in cognitive psychology ( Neisser , 1967) to describe conscious and thoughtful reaction to...Situation Awareness Model I n f o r m a t i o n B o u n d a r i e s 2009 ICCRTS, Washington, DC, June 15-17 Situation Und erst and ing Situation Awa

Fundamentals of Chemistry at Surfaces and Beyond

DTIC Science & Technology

2013-09-23

results of this research were published in J. Phys. Chem. C.34 B4. Fundamental Theory of Organic/Inorganic Hybrid Solar Cells In the field of...B, 104, 538-547 (2000). 38B. O’Regan, M. Gratzel, “A Low-Cost, High-Efficiency Solar Cell Based on Dye-Sensitized Colloidal TiO2 Films,” Nature...N. Murakami, H. J. Snaith, “Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites,” Sci. Exp., DOI: 10.1126

Non--Local Approach to the Analysis of the Stress Distribution in Granular Systems.

NASA Astrophysics Data System (ADS)

Scott, J. E.; Kenkre, V. M.; Hurd, A. J.

1998-03-01

A continuum mechanical theory of the stress distribution in granular materials is presented, where the transformation of the vertical spatial coordinate into a formal time variable converts the study of the static stress distribution into a generally non--Markoffian, i.e., memory-possessing (non-local) propagation analysis. Previous treatments (J. -P). Bouchaud, M. E. Cates, and P. Claudin, J. Phys. I France 5, 639 (1995). (C. -h). Liu, S. R. Nagel, D. A. Schecter, S. N. Coppersmith, S. Majumdar, O. Narayan, and T. A. Witten, Science 269, 513 (1995). are shown to be particular cases of our theory corresponding to, respectively, wave-like and dif fusive limits of the general evolution. Calculations are presented for the example of ceramic or metal powder compaction in dies, with emphasis on the understanding of previously unexplained features as seen in experimental data found in the literature o ver the past 50 years. Specific proposals for new experimental investigations are presented.

Evolution of melt-vapor surface tension in silicic volcanic systems: Experiments with hydrous melts

USGS Publications Warehouse

Mangan, M.; Sisson, T.

2005-01-01

We evaluate the melt-vapor surface tension (??) of natural, water-saturated dacite melt at 200 MPa, 950-1055??C, and 4.8-5.7 wt % H2O. We experimentally determine the critical supersaturation pressure for bubble nucleation as a function of dissolved water and then solve for ?? at those conditions using classical nucleation theory. The solutions obtained give dacite melt-vapor surface tensions that vary inversely with dissolved water from 0.042 (??0.003) J m-2 at 5.7 wt% H2O to 0.060 (??0.007) J m-2 at 5.2 wt% H2O to 0.073 (??0.003) J m-2 at 4.8 wt% H2O. Combining our dacite results with data from published hydrous haplogranite and high-silica rhyolite experiments reveals that melt-vapor surface tension also varies inversely with the concentration of mafic melt components (e.g., CaO, FeOtotal, MgO). We develop a thermodynamic context for these observations in which melt-vapor surface tension is represented by a balance of work terms controlled by melt structure. Overall, our results suggest that cooling, crystallization, and vapor exsolution cause systematic changes in ?? that should be considered in dynamic modeling of magmatic processes.

Thermodynamic Model Formulations for Inhomogeneous Solids with Application to Non-isothermal Phase Field Modelling

NASA Astrophysics Data System (ADS)

Gladkov, Svyatoslav; Kochmann, Julian; Reese, Stefanie; Hütter, Markus; Svendsen, Bob

2016-04-01

The purpose of the current work is the comparison of thermodynamic model formulations for chemically and structurally inhomogeneous solids at finite deformation based on "standard" non-equilibrium thermodynamics [SNET: e. g. S. de Groot and P. Mazur, Non-equilibrium Thermodynamics, North Holland, 1962] and the general equation for non-equilibrium reversible-irreversible coupling (GENERIC) [H. C. Öttinger, Beyond Equilibrium Thermodynamics, Wiley Interscience, 2005]. In the process, non-isothermal generalizations of standard isothermal conservative [e. g. J. W. Cahn and J. E. Hilliard, Free energy of a non-uniform system. I. Interfacial energy. J. Chem. Phys. 28 (1958), 258-267] and non-conservative [e. g. S. M. Allen and J. W. Cahn, A macroscopic theory for antiphase boundary motion and its application to antiphase domain coarsening. Acta Metall. 27 (1979), 1085-1095; A. G. Khachaturyan, Theory of Structural Transformations in Solids, Wiley, New York, 1983] diffuse interface or "phase-field" models [e. g. P. C. Hohenberg and B. I. Halperin, Theory of dynamic critical phenomena, Rev. Modern Phys. 49 (1977), 435-479; N. Provatas and K. Elder, Phase Field Methods in Material Science and Engineering, Wiley-VCH, 2010.] for solids are obtained. The current treatment is consistent with, and includes, previous works [e. g. O. Penrose and P. C. Fife, Thermodynamically consistent models of phase-field type for the kinetics of phase transitions, Phys. D 43 (1990), 44-62; O. Penrose and P. C. Fife, On the relation between the standard phase-field model and a "thermodynamically consistent" phase-field model. Phys. D 69 (1993), 107-113] on non-isothermal systems as a special case. In the context of no-flux boundary conditions, the SNET- and GENERIC-based approaches are shown to be completely consistent with each other and result in equivalent temperature evolution relations.

Nucleation and Growth Rates of Pyroxene, Plagioclase and Fe-Ti Oxides in Basalt

NASA Astrophysics Data System (ADS)

Burkhard, D. J.

2003-12-01

Rock textures and physical and chemical properties are determined by the time-temperature path of a magma, and the nucleation and growth rates (J, G) of crystallizing mineral phases. We applied the crystal size distribution theory (CSD) to derived J and G of pyroxene, plagioclase and of Fe-Ti oxides in basalt glass during heat treatment [1,2,3,4]. The glass was sampled from active Pu`u O`o, Kilauea, Hawaii, by hammer-dipping and subsequent quenching [5]. Temperature (T) and time (t) dependent heat treatment of the glass above temperature of nucleation and growth maxima, about 930° C, allows one to derive the activation energy of J and G, EJ, EG, which are at steady state after about 100 hrs, at 180/200, 353/307, 292/343 kJ/mol (EJ/EG, for pyroxene, plagioclase and Fe-Ti oxides). On a logarithmic scale, J and G are linear with t. A comparison with growth rates of lava cooled within a lava lobe, from top to bottom [6], suggests that independent of depth, all mineral phases crystallized at T < 1000° C. According to our results of t and T dependent J and G, such rock textures should first crystallize pyroxene, and intersertal plagioclase which is, indeed, observed. Slow cooling or a hold at T > 1000° C, should result in a first crystallization of plagioclase. This is reported in the literature [e.g., 7]. In agreement with this, we detected anorthite nuclei in the glass with HRTEM [8]. [1] Randolph R.D., Larson M.A (1979); Theory of particulate processes. Academic Press, New York. [2] Marsh B.D. (1988); Contrib.Mineral. Petrol. 99, 277-291. [3] Cashman K.V., Marsh (1988) Contrib. Mineral. Petrol. 99, 292-305. [4] Burkhard D.J.M. (2002); Contrib. Mineral. Petrol. 142, 724-527. [5] Burkhard D.J.M. (2001); J. Petrol. 42, 507-527. [6] Burkhard D.J.M. (2003; Bull. Volcanol. 65, 136-143. [7] Lofgren G.E 1983; J. Petrol., 24, 229-225. [8] Burkhard D.J.M., Wirth, R. (2001); EOS Trans. AGU, 82 (47), Fall Meet. Suppl., abstract V51B-1014.

Ab initio computational study of –N-C and –O-C bonding formation : functional group modification reaction based chitosan

NASA Astrophysics Data System (ADS)

Siahaan, P.; Salimah, S. N. M.; Sipangkar, M. J.; Hudiyanti, D.; Djunaidi, M. C.; Laksitorini, M. D.

2018-04-01

Chitosan application in pharmaceutics and cosmeceutics industries is limited by its solubility issue. Modification of -NH2 and -OH fuctional groups of chitosan by adding carboxyl group has been shown to improve its solubility and application. Attempt to synthesize carboxymethyl chitosan (CMC) from monocloroacetic acid (MCAA) has been done prior this report. However no information is available wether –OH (-O-C bonding formation) or -NH2 (-N-C bonding formation) is the preference for - CH2COOH to attach. In the current study, the reaction mechanism between chitosan and MCAA reactants into carboxymethyl chitosan (CMC) was examined by computational approach. Dimer from of chitosan used as a molecular model in calculation All the molecular structure involved in the reaction mechanism was optimized by ab initio computational on the theory and basis set HF/6-31G(d,p). The results showed that the - N-C bonding formation via SN2 than the -O-C bonding formation via SN2 which have activation energy 469.437 kJ/mol and 533.219 kJ/mol respectively. However, the -O-C bonding formation more spontaneous than the -N-C bonding formation because ΔG the formation of O-CMC-2 reaction is more negative than ΔG of formation N-CMC-2 reaction is -4.353 kJ/mol and -1.095 kJ/mol respectively. The synthesis of N,O-CMC first forms -O-CH2COOH, then continues to form -NH-CH2COOH. This information is valuable to further optimize the reaction codition for CMC synthesis.

Kinetics of nitric oxide and oxygen gases on porous Y-stabilized ZrO2-based sensors.

PubMed

Killa, Sajin; Cui, Ling; Murray, Erica P; Mainardi, Daniela S

2013-08-16

Using impedance spectroscopy the electrical response of sensors with various porous Y-stabilized ZrO2 (YSZ) microstructures was measured for gas concentrations containing 0-100 ppm NO with 10.5%O2 at temperatures ranging from 600-700 °C. The impedance response increased substantially as the sensor porosity increased from 46%-50%. Activation energies calculated based on data from the impedance measurements increased in magnitude (97.4-104.9 kJ/mol for 100 ppm NO) with respect to increasing YSZ porosity. Analysis of the oxygen partial pressure dependence of the sensors suggested that dissociative adsorption was the dominant rate limiting. The PWC/DNP theory level was used to investigate the gas-phase energy barrier of the 2NO+O2 → 2NO2 reaction on a 56-atom YSZ/Au model cluster using Density Functional Theory and Linear Synchronous Transit/Quadratic Synchronous Transit calculations. The reaction path shows oxygen surface reactions that begin with NO association with adsorbed O2 on a Zr surface site, followed by O2 dissociative adsorption, atomic oxygen diffusion, and further NO2 formation. The free energy barrier was calculated to be 181.7 kJ/mol at PWC/DNP. A qualitative comparison with the extrapolated data at 62% ± 2% porosity representing the YSZ model cluster indicates that the calculated barriers are in reasonable agreement with experiments, especially when the RPBE functional is used.

Quenching from highly-excited SiO rotational levels due to H2 collision

NASA Astrophysics Data System (ADS)

Stancil, Phillip C.; Belayneh, Michael; Wan, Yier; Yang, Benhui H.

2018-06-01

Using a full quantum-mechanical close-coupling approach on a 4D rigid-rotor potential energy surface (PES), we performed scattering calculations for highly-excited rotational levels (j=6-10) of SiO for interactions with H2 for the first time. Emission lines from highly excited SiO rotational levels are observed in a variety of environments including outflows from AGB stars. However, explicit collisional data are lacking for H2 colliders, except for recent work from our group for j=1-5. Here we extend that work using a hybrid OpenMP/MPI scattering code and a PES computed at the CCSD(T)-F12b level of theory. The H2 and SiO bond lengths are fixed at their equilibrium values. The current results will allow for non-local thermodynamic models of SiO rotational emission from AGB stars. This work was funded by NASA grant NNX16AF09G.

First-principles calculations on the four phases of BaTiO3.

PubMed

Evarestov, Robert A; Bandura, Andrei V

2012-04-30

The calculations based on linear combination of atomic orbitals basis functions as implemented in CRYSTAL09 computer code have been performed for cubic, tetragonal, orthorhombic, and rhombohedral modifications of BaTiO(3) crystal. Structural and electronic properties as well as phonon frequencies were obtained using local density approximation, generalized gradient approximation, and hybrid exchange-correlation density functional theory (DFT) functionals for four stable phases of BaTiO(3). A comparison was made between the results of different DFT techniques. It is concluded that the hybrid PBE0 [J. P. Perdew, K. Burke, M. Ernzerhof, J. Chem. Phys. 1996, 105, 9982.] functional is able to predict correctly the structural stability and phonon properties both for cubic and ferroelectric phases of BaTiO(3). The comparative phonon symmetry analysis in BaTiO(3) four phases has been made basing on the site symmetry and irreducible representation indexes for the first time. Copyright © 2012 Wiley Periodicals, Inc.

Spectral investigations of Sm{sup 3+}-doped oxyfluorosilicate glasses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ramachari, D.; Rama Moorthy, L., E-mail: lrmphysics@yahoo.co.in; Department of Physics, Chadalawada Ramanamma Engineering College, Renigunta Road, Tirupati 517506

2013-09-01

Graphical abstract: The figure shows the emission spectra of Sm{sup 3+} doped KNSZL glass for different concentrations. Among the four emission transitions {sup 4}G{sub 5/2} → {sup 6}H{sub 5/2}, {sup 4}G{sub 5/2} → {sup 6}H{sub 7/2}, {sup 4}G{sub 5/2} → {sup 6}H{sub 9/2} and {sup 4}G{sub 5/2} → {sup 6}H{sub 11/2}, the {sup 4}G{sub 5/2} → {sup 6}H{sub 7/2} transition of KNSZLSm10 glass is more intense compared with all the transitions. The insert figure shows, the color coordinates (0.59, 0.41) of KNSZLSm10 glass is located on the perimeter of the chromaticity diagram at 592 nm which appears to be closestmore » to the orange color. From these results the KNSZLSm10 glass could be useful for optical amplifiers, waveguides, telecommunications and orange LEDs. - Highlights: • From the DTA, the undoped KNSZL glass more precisely in fiberdrawing. • The XRD pattern confirmed the KNbO{sub 3} nanocrystallites of undoped KNSZL glass. • FTIR and Raman data of KNSZLSm10 glass revealed structural properties. • Judd–Ofelt analysis and decay measurements were carried out. • The optical gain parameter of the investigated glass is 18.13 × 10{sup −25} cm{sup 2} s. - Abstract: Sm{sub 2}O{sub 3}-doped oxyfluorosilicate glasses were prepared by melt-quenching method. The differential thermal analysis and X-ray diffraction were carried out to investigate the glass transition temperature and structure of precursor glass. Infrared spectroscopy, Raman, optical absorption, photoluminescence and decay measurements were carried out for Sm{sup 3+}-doped oxyfluorosilicate glasses. From the absorption spectrum, the Judd–Ofelt intensity parameters have been evaluated to predict the radiative properties for the emission levels of Sm{sup 3+} ions. The lifetimes of {sup 4}G{sub 5/2} level are found to decrease from 1.17 to 0.93 ms due to the energy transfer, when the concentration of Sm{sup 3+} ions increases from 0.1 to 2.0 mol%. The optical gain parameter (18.13 × 10{sup −25} cm{sup 2} s) of the investigated glass is found to be higher than the other Sm{sub 2}O{sub 3}-doped glass systems.« less

Intelligent Data Fusion for Wide-Area Assessment of UXO Contamination

DTIC Science & Technology

2008-02-29

Development Program (SERDP). The authors thank the SERDP staff and team members for their assistance, particularly Dr. Herb Nelson and Dr. Dan Steinhurst...Fusion and Integration for Intelligent Systems, Taipei, Taiwan , R.O.C., Aug., 1999. 4. B.J. Johnson, T.G. Moore, B.J. Blejer, C.F. Lee, T.P. Opar, S...gene-expression data using Dempster-Shafer Theory of evidence to predict breast cancer tumors,” Bioinformation 1(5), 170-5, (2006) 21. Dr. Herb H. Nelson, personal communication (2007)

Optical characterization of Tm3+ doped Bi2O3-GeO2-Ga2O3 glasses in absence and presence of BaF2

PubMed Central

Han, Kexuan; Zhang, Peng; Wang, Shunbin; Guo, Yanyan; Zhou, Dechun; Yu, Fengxia

2016-01-01

In this paper, Two new Bi2O3-GeO2-Ga2O3 glasses (one presence of BaF2) doped with 1mol% Tm2O3 were prepared by melt-quenching technique. Differential thermal analysis (DTA), the absorption, Raman, IR spectra and fluorescence spectra were measured. The Judd–Ofelt intensity parameters, emission cross section, absorption cross section, and gain coefficient of Tm3+ ions were comparatively investigated. After the BaF2 introduced, the glass showed a better thermal stability, lower phonon energy and weaker OH− absorption coefficient, meanwhile, a larger ~1.8 μm emission cross section σem (7.56 × 10−21 cm2) and a longer fluorescence lifetime τmea (2.25 ms) corresponding to the Tm3+: 4F3 → 3H6 transition were obtained, which is due to the addition of fluoride in glass could reduce the quenching rate of hydroxyls and raise the cross-relaxation (3H6 + 3H4 → 3F4 + 3F4) rate. Our results suggest that the Tm3+ doped Bi2O3-GeO2-Ga2O3 glass with BaF2 might be potential to the application in efficient ~1.8 μm lasers system. PMID:27506152

Neutron Diffraction Investigations of Magnetism in BiFeO3 Epitaxial Films

DTIC Science & Technology

2011-01-01

magnetism;epitaxial thin film;BiFeO3 Daisuke Kan, Wangchun Chen, Shannon Watson, Songxue Chi, Ross Erwin, Garry J. McIntyre, Sylvia C. Capelli, William ...Weinheim 1567wileyonlinelibrary.comAdv. Funct. Mater. 2011, 21, 1567–1574 William Ratcliff II , * Daisuke Kan , * Wangchun Chen , Shannon Watson...15 ] S. W. Lovesey , Theory of Neutron Scattering from Condensed Matter vol. 2 Oxford , New York , 1984 . [ 16 ] W. Gavin Williams

Preparation and characterization of Tb3+ ions doped zincborophosphate glasses for green emission

NASA Astrophysics Data System (ADS)

Bindu, S. Hima; Raju, D. Siva; Krishna, V. Vinay; Raju, Ch. Linga

2017-06-01

The present study reports the preparation of various concentrations of Tb3+ ions doped zincborophosphate glasses and analysis by XRD, FTIR, optical, emission and decay curve spectras. The effect of borate groups on the phosphate was evidenced by FTIR spectroscopy. The JO intensity parameters was calculated using Judd-Offlet theory. The fluroscence spectra of Tb3+ doped zincborophosphate glasses revealed the efficient blue and green emissions due to 5D3 and 5D4 excited levels to 7Fj ground state respectively. The decay curves exhibits single exponential curves for all the Tb3+ ion concentrations. Various radiative and fluorescence parameters are calculated using JO intensity parameters. Based on the results obtained in the present study, the Tb3+ ions doped zincborophosphate glasses behaves as a efficient laser active materials for highintensity emissions in the green region.

An accurate density functional theory for the vapor-liquid interface of associating chain molecules based on the statistical associating fluid theory for potentials of variable range

NASA Astrophysics Data System (ADS)

Gloor, Guy J.; Jackson, George; Blas, Felipe J.; del Río, Elvira Martín; de Miguel, Enrique

2004-12-01

A Helmholtz free energy density functional is developed to describe the vapor-liquid interface of associating chain molecules. The functional is based on the statistical associating fluid theory with attractive potentials of variable range (SAFT-VR) for the homogenous fluid [A. Gil-Villegas, A. Galindo, P. J. Whitehead, S. J. Mills, G. Jackson, and A. N. Burgess, J. Chem. Phys. 106, 4168 (1997)]. A standard perturbative density functional theory (DFT) is constructed by partitioning the free energy density into a reference term (which incorporates all of the short-range interactions, and is treated locally) and an attractive perturbation (which incorporates the long-range dispersion interactions). In our previous work [F. J. Blas, E. Martín del Río, E. de Miguel, and G. Jackson, Mol. Phys. 99, 1851 (2001); G. J. Gloor, F. J. Blas, E. Martín del Río, E. de Miguel, and G. Jackson, Fluid Phase Equil. 194, 521 (2002)] we used a mean-field version of the theory (SAFT-HS) in which the pair correlations were neglected in the attractive term. This provides only a qualitative description of the vapor-liquid interface, due to the inadequate mean-field treatment of the vapor-liquid equilibria. Two different approaches are used to include the correlations in the attractive term: in the first, the free energy of the homogeneous fluid is partitioned such that the effect of correlations are incorporated in the local reference term; in the second, a density averaged correlation function is incorporated into the perturbative term in a similar way to that proposed by Toxvaerd [S. Toxvaerd, J. Chem. Phys. 64, 2863 (1976)]. The latter is found to provide the most accurate description of the vapor-liquid surface tension on comparison with new simulation data for a square-well fluid of variable range. The SAFT-VR DFT is used to examine the effect of molecular chain length and association on the surface tension. Different association schemes (dimerization, straight and branched chain formation, and network structures) are examined separately. The surface tension of the associating fluid is found to be bounded between the nonassociating and fully associated limits (both of which correspond to equivalent nonassociating systems). The temperature dependence of the surface tension is found to depend strongly on the balance between the strength and range of the association, and on the particular association scheme. In the case of a system with a strong but very localized association interaction, the surface tension exhibits the characteristic "s shaped" behavior with temperature observed in fluids such as water and alkanols. The various types of curves observed in real substances can be reproduced by the theory. It is very gratifying that a DFT based on SAFT-VR free energy can provide an accurate quantitative description of the surface tension of both the model and experimental systems.

A new family of Ni4 and Ni6 aggregates from the self-assembly of [Ni2] building units: role of carboxylate and carbonate bridges.

PubMed

Pait, Moumita; Bauzá, Antonio; Frontera, Antonio; Colacio, Enrique; Ray, Debashis

2015-05-18

Carboxylato (R = (t)Bu and Et) and carbonato bridges have been utilized for nickel(II)-based aggregates [Ni4(μ-H2L)2(μ3-OH)2(μ1,3-O2CBu(t))2](NO3)2·H2O·2DMF (1·H2O·2DMF), Ni4(μ-(hy)HL)2(μ3-OMe)2(μ1,1-N3)2(μ1,3-O2CEt)2]·4H2O (2·4H2O), and Ni6(μ4-L)(μ3-L)2(μ6-CO3)(H2O)8](ClO4)·9H2O (3·9H2O). Building blocks [Ni2(μ-H2L)](3+), [Ni2(μ-(hy)HL)](3+), and [Ni2(μ-L)](+) originating from [Ni2(μ-H2L)](3+) have been trapped in these complexes. The complexes have been characterized by X-ray crystallography, magnetic measurements, and density functional theory (DFT) analysis. In 1, the magnetic interactions are transmitted through the μ3-phenoxido/μ3-hydroxido/syn-syn-(t)BuCO2(-), μ3-phenoxido/μ3- hydroxido, and double μ3-phenoxido/double μ3-hydroxido bridges with J = +11.4 cm(-1), J1 = -2.1 cm(-1), and J2 = -2.8 cm(-1), respectively. In 2, the interactions are ferromagnetic, with J1 = +27.5 cm(-1), J2 = +20.62 cm(-1), and J3 = +1.52 cm(-1) describing the magnetic couplings through the μ-phenoxidoo/μ3-methoxido, μ-azido/μ3-methoxido, and μ3-methoxido/μ3-methoxido exchange pathways, respectively. Complex 3 gives J1 = -3.30 cm(-1), J2 = +1.7 cm(-1), and J3 = -12.8 cm(-1) for exchange pathways mediated by μ-phenoxido/μ-carbonato, μ-alkoxido/μ-alkooxido/μ-syn-syn-carbonato, and the μ-phenoxido/μ-carbonato, respectively. Interestingly, 1 and 3 below 20 K and 35 K, respectively, show an abrupt increase of the χMT product to reach a magnetic-field-dependent maximum, which is associated with a slightly frequency-dependent out-of-phase alternating-current peak. DFT calculations have also been performed on 1-3 to explain the exchange interaction mechanisms and to support the magnitude and sign of the magnetic coupling constants between the Ni(II) ions.

Microwave spectroscopy of 2-(trifluoromethyl)pyridine⋯water complex: Molecular structure and hydrogen bond

NASA Astrophysics Data System (ADS)

Li, Xiaolong; Zheng, Yang; Gou, Qian; Feng, Gang; Xia, Zhining

2018-01-01

In order to explore the -CF3 substitution effect on the complexation of pyridine, we investigated the 2-(trifluoromethyl)pyridine⋯water complex by using pulsed jet Fourier transform microwave spectroscopy complemented with quantum chemical calculations. Experimental assignment and ab initio calculations confirmed that the observed complex is stabilized through N⋯H-O and O⋯H-C hydrogen bonds forming a five-membered ring structure. The bonding distance in N⋯H-O is determined to be 2.027(2) Å, whilst that in O⋯H-C interaction is 2.728(2) Å. The quantum theory of atoms in molecules analysis indicates that the interaction energy of N⋯H-O hydrogen bond is ˜22 kJ mol-1 and that for O⋯H-C hydrogen bond is ˜5 kJ mol-1. The water molecule lies almost in the plane of the aromatic ring in the complex. The -CF3 substitution to pyridine quenches the tunneling splitting path of the internal motion of water molecule.

Theory of p-type Zinc Oxide

NASA Astrophysics Data System (ADS)

Zhang, Shengbai

2002-03-01

Recent advances in bipolar doping of wide gap semiconductors challenge our understanding of impurity and defect properties in these materials, as theories based on equilibrium thermodynamics cannot keep up with these recent developments. For ZnO, the puzzling experimental results involve doping with nitrogen(M. Joseph, H. Tabata, and T. Kawai, Jpn. J. Appl. Phys. 38), L1205 (1999)., arsenic(Y. R. Ryu, S. Zhu, D. C. Look, J. M. Wrobel, H. M. Jeong, and H. W. White, J. Crys. Growth 216), 330 (2000)., and phosphorus(T. Aoki, Y. Hatanaka, and D. C. Look, Appl. Phys. Lett. 76), 3257 (2000).. In this talk, I will discuss some recent theoretical efforts trying to explain the experiments by first-principles total energy calculations. I will first discuss the acceptor level positions for group I and group V impurities. A general trend is observed(C. H. Park, S. B. Zhang, and S.-H. Wei, submitted to Phys. Rev. B.) that substitutional group V impurities on O range from relatively deep (e.g. N) to very deep (e.g. P and As) with high formation energies, whereas substitutional group I impurities on Zn are shallow acceptors. However, substitutional group I impurities are unstable against the formation of interstitials that are donors. A careful examination of N doping in Ref. [1] suggests that one can kinetically suppress the formation of N2 molecules by engineering dopant sources/footnoteY. Yan, S. B. Zhang, and S. T. Pantelides, Phys. Rev. Lett. 86, 5723 (2001).. This leads to significantly enhanced N solubility and hence p-type ZnO. For As [2], our preliminary studies show that the formation energy of AsO is so high that it is an exothermic process to form low-energy complexes that act effectively as relatively shallow acceptors.

A stratigraphic network across the Subtropical Front in the central South Atlantic: Multi-parameter correlation of magnetic susceptibility, density, X-ray fluorescence and @d^1^8O records [rapid communication

NASA Astrophysics Data System (ADS)

Hofmann, Daniela I.; Fabian, Karl; Schmieder, Frank; Donner, Barbara; Bleil, Ulrich

2005-12-01

Computer aided multi-parameter signal correlation is used to develop a common high-precision age model for eight gravity cores from the subtropical and subantarctic South Atlantic. Since correlations between all pairs of multi-parameter sequences are used, and correlation errors between core pairs ( A, B) and ( B, C) are controlled by comparison with ( A, C), the resulting age model is called a stratigraphic network. Precise inter-core correlation is achieved using high-resolution records of magnetic susceptibility κ, wet bulk density ρ and X-ray fluorescence scans of elemental composition. Additional δ18O records are available for two cores. The data indicate nearly undisturbed sediment series and the absence of significant hiatuses or turbidites. After establishing a high-precision common depth scale by synchronously correlating four densely measured parameters (Fe, Ca, κ, ρ), the final age model is obtained by simultaneously fitting the aligned δ18O and κ records of the stratigraphic network to orbitally tuned oxygen isotope [J. Imbrie, J. D. Hays, D. G. Martinson, A. McIntyre, A. C. Mix, J. J. Morley, N. G. Pisias, W. L. Prell, N. J. Shackleton, The orbital theory of Pleistocene climate: support from a revised chronology of the marine δ18O record, in: A. Berger, J. Imbrie, J. Hays, G. Kukla, B. Saltzman (Eds.), Milankovitch and Climate: Understanding the Response to Orbital Forcing, Reidel Publishing, Dordrecht, 1984, pp. 269-305; D. Martinson, N. Pisias, J. Hays, J. Imbrie, T. C. Moore Jr., N. Shackleton, Age dating and the orbital theory of the Ice Ages: development of a high-resolution 0 to 300.000-Year chronostratigraphy, Quat. Res. 27 (1987) 1-29.] or susceptibility stacks [T. von Dobeneck, F.Schmieder, Using rock magnetic proxy records for orbital tuning and extended time series analyses into the super-and sub-Milankovitch Bands, in: G. Fischer, G. Wefer (Eds.), Use of proxies in paleoceanography: Examples from the South Atlantic, Springer-Verlag, Berlin (1999), pp. 601-633.]. Besides the detection and elimination of errors in single records, the stratigraphic network approach allows to check the intrinsic consistency of the final result by comparing it to the outcome of more restricted alignment procedures. The final South Atlantic stratigraphic network covers the last 400 kyr south and the last 1200 kyr north of the Subtropical Front (STF) and provides a highly precise age model across the STF representing extremely different sedimentary regimes. This allows to detect temporal shifts of the STF by mapping δMn / Fe. It turns out that the apparent STF movements by about 200 km are not directly related to marine oxygen isotope stages.

Global spectral irradiance variability and material discrimination at Boulder, Colorado.

PubMed

Pan, Zhihong; Healey, Glenn; Slater, David

2003-03-01

We analyze 7,258 global spectral irradiance functions over 0.4-2.2 microm that were acquired over a wide range of conditions at Boulder, Colorado, during the summer of 1997. We show that low-dimensional linear models can be used to capture the variability in these spectra over both the visible and the 0.4-2.2 microm spectral ranges. Using a linear model, we compare the Boulder data with the previous study of Judd et al. [J. Opt. Soc. Am. 54, 1031 (1964)] over the visible wavelengths. We also examine the agreement of the Boulder data with a spectral database generated by using the MODTRAN 4.0 radiative transfer code. We use a database of 223 minerals to consider the effect of the spectral variability in the global spectral irradiance functions on hyperspectral material identification. We show that the 223 minerals can be discriminated accurately over the variability in the Boulder data with subspace projection techniques.

Resonant Two-Magnon Raman Scattering in Cuprate Antiferromagnetic Insulators and Superconductors.

NASA Astrophysics Data System (ADS)

Blumberg, G.; Abbamonte, P.; Klein, M. V.

1996-03-01

We present results of low-temperature two-magnon resonance Raman excitation profile measurements for single layer Sr_2CuO_2Cl2 and bilayer YBa_2Cu_3O6 + δ antiferromagnets over the excitation region from 1.65 to 3.05 eV. These data reveal composite structure of the B_1g two-magnon line shape peaked at ~ 2.7J and ~ 4J and strong nonmonotonic dependence of the scattering intensity on excitation energy. Resonant magnetic scattering contributes also to A_1g and B_2g channels. We analyze these data using the triple resonance theory of Chubukov and Frenkel(A. Chubukov and D. Frenkel, Phys. Rev. Lett.74), 3057 (1995). and deduce information about magnetic interaction (J and J_⊥) and band parameters (NN hopping t and charge transfer gap 2Δ) in these antiferromagnets.(G. Blumberg et. al.), Preprint cond-mat/9511080. The ~ 3J spin superexchange excitation persists upon hole doping and is present in superconductors, proving the universality of the short wavelength magnetic excitations in the cuprate superconducting metals and the parent antiferromagnetic insulators.(G. Blumberg et. al.), Phys. Rev. B 49, 13 295 (1994).

Assessing exchange-correlation functionals for elasticity and thermodynamics of α - ZrW 2 O 8 : A density functional perturbation theory study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weck, Philippe F.; Kim, Eunja; Greathouse, Jeffery A.

Elastic and thermodynamic properties of negative thermal expansion (NTE) αα-ZrW2O8 have been calculated using PBEsol and PBE exchange-correlation functionals within the framework of density functional perturbation theory (DFPT). Measured elastic constants are reproduced within ~2% with PBEsol and 6% with PBE. The thermal evolution of the Grüneisen parameter computed within the quasi-harmonic approximation exhibits negative values below the Debye temperature, consistent with observation. The standard molar heat capacity is predicted to be Cmore » $$O\\atop{P}$$=192.2 and 193.8 J mol -1K -1 with PBEsol and PBE, respectively. These results suggest superior accuracy of DFPT/PBEsol for studying the lattice dynamics, elasticity and thermodynamics of NTE materials.« less

Assessing exchange-correlation functionals for elasticity and thermodynamics of α - ZrW 2 O 8 : A density functional perturbation theory study

DOE PAGES

Weck, Philippe F.; Kim, Eunja; Greathouse, Jeffery A.; ...

2018-03-15

Elastic and thermodynamic properties of negative thermal expansion (NTE) αα-ZrW2O8 have been calculated using PBEsol and PBE exchange-correlation functionals within the framework of density functional perturbation theory (DFPT). Measured elastic constants are reproduced within ~2% with PBEsol and 6% with PBE. The thermal evolution of the Grüneisen parameter computed within the quasi-harmonic approximation exhibits negative values below the Debye temperature, consistent with observation. The standard molar heat capacity is predicted to be Cmore » $$O\\atop{P}$$=192.2 and 193.8 J mol -1K -1 with PBEsol and PBE, respectively. These results suggest superior accuracy of DFPT/PBEsol for studying the lattice dynamics, elasticity and thermodynamics of NTE materials.« less

Investigation of Resin Systems for Improved Ablative Materials

DTIC Science & Technology

1966-04-01

condensed rings, Boron linear chain of rings Carboranes B-P Resins Polymers Containing Si-O Silicon Si -C Si -N Furan Derivatives Furfural Base Furfural ...8217 Adsorption Theory of Adhesion’ presented at the 144th American Chemical Society Meeting, held in Los Angeles, April 1963. 15. Freeman, J. H. , L. W

Science or Ideology?

ERIC Educational Resources Information Center

Shedler, Jonathan

2011-01-01

Responds to the comments by D. McKay; B. D. Thombs, L. R. Jewett, and M. Bassel; M. D. Anestis, J. C. Anestis, and S. O. Lilienfeld; and W. W. Tryon and G. S. Tryon on the current author's original article, "The efficacy of psychodynamic psychotherapy." The academic psychology literature is filled with pronouncements about psychodynamic theory,…

Ftmw Observation and Analysis of the {p}-H_2-{AgCl} and {o}-H_2-{AgCl} Complex

NASA Astrophysics Data System (ADS)

Grubbs, G. S.; Obenchain, D. A.; Pickett, H. M.; Novick, S. E.

2013-06-01

The rotational spectrum of p-H_2-{AgCl} and o-H_2-{AgCl} has been measured for the first time using a Balle-Flygare type Fourier transform microwave (FTMW) spectrometer. {(B+C)}/{2}'s, nuclear quadrupole coupling constants, and centrifugal distortion constants have been determined for multiple isotopologues of both species while spin-spin coupling constants have also been determined for at least one isotopologue of the o-H_2 species. Substantial changes in the eQq value from the monomer occur at the Cl nucleus upon complexation with the H_2 and will be discussed. Experimental r_0's for the H_2 C.O.M. distance to Ag and Ag distance to Cl are 1.809(2)Å and 2.2656(2)Å , respectively, for the p-H_2 species and will be compared to theory. Quantum chemical calculations were performed with an APFD density functional and MP2 with an aug-cc-pVQZ basis set for the hydrogen and chlorine with the effective core potential ECP28MDF_AVQZ for the Ag and will be presented. K. D. Hensel, C. Styger, W. Jäger, A. J. Merer, and M. C. L. Gerry, J. Chem. Phys., 99(1993) 3320. A. Austin, G. A. Petersson, M. J. Frisch, F. J. Dobek, G. Scalmani, and K. J. Throsselll. Chem. Theor. Comp., 8(2012) 4989. D. Figgen, G. Rauhut, M. Dolg, and H. Stoll. Chem. Phys., 311(2005) 227. K. A. Peterson and C. Puzzarini. Theor. Chem. Acc., 114(2005) 283.

The electron-phonon interaction with forward scattering peak is dominant in high T c superconductors of FeSe films on {{\\rm{SrTiO}}}_{3} (TiO2)

NASA Astrophysics Data System (ADS)

Kulić, M. L.; Dolgov, O. V.

2017-01-01

The theory of the electron-phonon interaction (EPI) with strong forward scattering peak (FSP) in an extreme delta-peak limit (Kulić and Zeyher 1994 Phys. Rev. B 49 4395; Kulić 2000 Phys. Rep. 38 1-264 Kulić and Dolgov 2005 Phys. Status Solidi b 242 151; Danylenko et al 1999 Eur. Phys. J. B 9 201) is recently applied in (Lee et al 2014 Nature 515 245; Rademaker et al 2016 New J. Phys. 18 022001; Wang et al 2016 Supercond. Sci. Technol. 29 054009) for the explanation of high {T}{{c}}(˜ 100 {{K}}) in a monolayer FeSe grown on {{{SrTiO}}}3 (Lee et al 2014 Nature 515 245) and TiO2 (Rebec et al 2016 arXiv:1606.09358v1) substrates. The EPI is due to a long-range dipolar electric field created by high-energy oxygen vibrations ({{Ω }}˜ 90 meV) at the interface (Lee et al 2014 Nature 515 245; Rademaker et al 2016 New J. Phys. 18 022001; Wang et al 2016 Supercond. Sci. Technol. 29 054009). In leading order (with respect to {T}{{c}0}/{{Ω }}) the mean-field critical temperature {T}{{c}0}={< {V}{{epi}}(q)> }q/4) ˜ {({{aq}}{{c}})}2{V}{{epi}}(0) and the gap {{{Δ }}}0=2{T}{{c}0\\text{}} are due to an interplay between the maximal EPI pairing potential {V}{{epi}}(0) and the FSP-width q c. For {T}{{c}0}˜ 100 K one has {{{Δ }}}0˜ 16 meV in a satisfactory agreement with ARPES experiments. In leading order T c0 is mass-independent and a very small oxygen isotope effect is expected in next to leading order. In clean systems T c0 for s-wave and d-wave pairing is degenerate but both are affected by non-magnetic impurities, which are pair-weakening in the s-channel and pair-breaking in the d-channel. The self-energy and replica bands at T = 0 and at the Fermi surface are calculated and compared with experimental results at T> 0 ( Rademaker et al 2016 New J. Phys. 18 022001; Wang et al 2016 Supercond. Sci. Technol. 29 054009). The EPI coupling constant {λ }{{m}}={< {V}{{epi}}(q)> }q/2{{Ω }} is mass-dependent ({M}1/2) and at ω (\\ll {{Ω }}) makes the slope of the self-energy {{Σ }}(k,ω )(≈ -{λ }{{m}}ω ) and the replica intensities {A}i(˜ {λ }{{m}}) mass-dependent. This result, overlooked in the literature, is contrary to the prediction of the standard Migdal-Eliashberg theory for EPI. The small oxygen isotope effect in {T}{{c}0} and pronounced isotope effect in {{Σ }}(k,ω ) and ARPES spectra A i of the replica bands in FeSe films on SrTiO3 and TiO2 is a smoking-gun experiment for validity of the EPI-FSP theory to these systems. The EPI-FSP theory predicts a large number of low-laying pairing states, thus causing internal pair fluctuations. The latter reduce T c0 additionally, by creating a pseudogap state for {T}{{c}}< T< {T}{{c}0}. Possibilities to increase T c0, by designing novel structures are discussed in the framework of the EPI-FSP theory.

Spin-orbit driven magnetic insulating state with J eff=1/2 character in a 4d oxide

DOE PAGES

Calder, S.; Li, Ling; Okamoto, Satoshi; ...

2015-11-30

The unusual magnetic and electronic ground states of 5d iridates has been shown to be driven by intrinsically enhanced spin-orbit coupling (SOC). The influence of appreciable but reduced SOC in creating the manifested magnetic insulating states in 4d oxides is less clear, with one hurdle being the existence of such compounds. Here we present experimental and theoretical results on Sr 4RhO 6 that reveal SOC dominated behavior. Neutron measurements show the octahedra are both spatially separated and locally ideal, making the electronic ground state susceptible to alterations by SOC. Magnetic ordering is observed with a similar structure to an analogousmore » J eff=1/2 Mott iridate. We consider the underlying role of SOC in this rhodate with density functional theory and x-ray absorption spectroscopy and find a magnetic insulating ground state with J eff =1/2 character.The unusual magnetic and electronic ground states of 5d iridates have been shown to be driven by intrinsically enhanced spin-orbit coupling (SOC). The influence of appreciable but reduced SOC in creating the manifested magnetic insulating states in 4d oxides is less clear, with one hurdle being the existence of such compounds. Here, we present experimental and theoretical results on Sr 4RhO 6 that reveal SOC dominated behavior. Neutron measurements show the octahedra are both spatially separated and locally ideal, making the electronic ground state susceptible to alterations by SOC. Magnetic ordering is observed with a similar structure to an analogous J eff=1/2 Mott iridate. We consider the underlying role of SOC in this rhodate with density functional theory and x-ray absorption spectroscopy, and find a magnetic insulating ground state with J eff=12 character.« less

Surface charges and J H Poynting’s disquisitions on energy transfer in electrical circuits

NASA Astrophysics Data System (ADS)

Matar, M.; Welti, R.

2017-11-01

In this paper we review applications given by J H Poynting (1884) on the transfer of electromagnetic energy in DC circuits. These examples were strongly criticized by O Heaviside (1887). Heaviside stated that Poynting had a misconception about the nature of the electric field in the vicinity of a wire through which a current flows. The historical review of this conflict and its resolution based on the consideration of electrical charges on the surface of the wires can be useful for student courses on electromagnetism or circuit theory.

Study on the adsorption properties of O{sub 3}, SO{sub 2}, and SO{sub 3} on B-doped graphene using DFT calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rad, Ali Shokuhi, E-mail: a.shokuhi@gmail.com; Shabestari, Sahand Sadeghi; Mohseni, Soheil

2016-05-15

We investigated the structure, adsorption, electronic states, and charge transfer of O{sub 3}, SO{sub 2} and SO{sub 3} molecules on the surface of a B-doped graphene using density functional theory (DFT). We found weak physisorption of SO{sub 2} (−10.9 kJ/mole, using B3LYP-D) and SO{sub 3} (−15.7 kJ/mole, using B3LYP-D) on the surface of B-doped graphene while there is strong chemisorption for O{sub 3} (−96.3 kJ/mole, using B3LYP-D ) on this surface. Our results suggest the potential of B-doped graphene as a selective sensor/adsorbent for O{sub 3} molecule. We noticed some change in hybridizing of boron from sp{sup 2} to sp{supmore » 3} upon adsorption of O{sub 3} which cases transformation of the adsorbent from 2D to 3D. - Graphical abstract: The electronic property of B-doped graphene is responsible to highly adsorption of O{sub 3} molecules while the adsorption of SO{sub 2} and SO{sub 3} molecules on this surface exhibits only a weak interaction. - Highlights: • B-doped graphene clearly is n-type semiconductor. • High negatively charge of C-atoms neighboring the boron dopant. • Chemisorption of O{sub 3} and physisorption of SO{sub 2} and SO{sub 3} on the surface of B-doped graphene.« less

Communication: The absolute shielding scales of oxygen and sulfur revisited

DOE Office of Scientific and Technical Information (OSTI.GOV)

Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena

2015-03-07

We present an updated semi-experimental absolute shielding scale for the {sup 17}O and {sup 33}S nuclei. These new shielding scales are based on accurate rotational microwave data for the spin–rotation constants of H{sub 2}{sup 17}O [Puzzarini et al., J. Chem. Phys. 131, 234304 (2009)], C{sup 17}O [Cazzoli et al., Phys. Chem. Chem. Phys. 4, 3575 (2002)], and H{sub 2}{sup 33}S [Helgaker et al., J. Chem. Phys. 139, 244308 (2013)] corrected both for vibrational and temperature effects estimated at the CCSD(T) level of theory as well as for the relativistic corrections to the relation between the spin–rotation constant and the absolutemore » shielding constant. Our best estimate for the oxygen shielding constants of H{sub 2}{sup 17}O is 328.4(3) ppm and for C{sup 17}O −59.05(59) ppm. The relativistic correction for the sulfur shielding of H{sub 2}{sup 33}S amounts to 3.3%, and the new sulfur shielding constant for this molecule is 742.9(4.6) ppm.« less

Predictive wall adjustment strategy for two-dimensional flexible walled adaptive wind tunnel: A detailed description of the first one-step method

NASA Technical Reports Server (NTRS)

Wolf, Stephen W. D.; Goodyer, Michael J.

1988-01-01

Following the realization that a simple iterative strategy for bringing the flexible walls of two-dimensional test sections to streamline contours was too slow for practical use, Judd proposed, developed, and placed into service what was the first Predictive Strategy. The Predictive Strategy reduced by 75 percent or more the number of iterations of wall shapes, and therefore the tunnel run-time overhead attributable to the streamlining process, required to reach satisfactory streamlines. The procedures of the Strategy are embodied in the FORTRAN subroutine WAS (standing for Wall Adjustment Strategy) which is written in general form. The essentials of the test section hardware, followed by the underlying aerodynamic theory which forms the basis of the Strategy, are briefly described. The subroutine is then presented as the Appendix, broken down into segments with descriptions of the numerical operations underway in each, with definitions of variables.

Two-Dimensional Signal Processing and Storage and Theory and Applications of Electromagnetic Measurements.

DTIC Science & Technology

1986-01-01

7 O-AI6 175 TWO- 1NENSION L SIGNAL PROCESSING AD STORAGE AND IA-1 ATLANTA SCHOOL OF ELECTRICAL ENGINEERING.. ULRSSIFIED R SCHAFER ET AL. SI JAN... ELECTRICAL ENGINEERING L’- ATLANTA, GEORGIA 30332 .’ -.. .. ~ i 4 2 i 2 " 𔃾, I IT= J ., . 4 2.~ i1 ov--.,-w. A -A *- t . . . SECURITY CLASSIFICATION O0...School of Electrical Engineering Atlanta, Georgia 30332 Research Triangle Park, NC 27709 •e. NAME OP PUNOINGMSONSORING 0b. OPPIC SYMBOL L PROCUREMENT

Microwave Spectroscopy of Monoterpenes of Atmospheric Interest: α-PINENE, β-PINENE, and Nopinone

NASA Astrophysics Data System (ADS)

Aviles Moreno, Juan-Ramon; Neeman, Elias; Huet, T. R.

2014-06-01

Several monoterpenes and terpenoids are biogenic volatile organic compounds which are emitted in the atmosphere, and react with OH, O_3, NO_x, etc. to give rise to several oxydation and degradation products. Spectroscopic information on these atmospheric species are still very scarse. Meanwhile we have demonstrated that combining quantum calculations to microwave spectroscopy led to the unambiguous characterization of the most stable conformers for perillaldehyde, limonene and carvone. This information can be used to subsequently model accurately the vibrational signature for atmospheric purposes. We have recorded the pure rotational spectra of α-pinene and β-pinene (C10H_{16}), and of nopinone (C9H_{14O}), using the MB-FTMW spectrometer of Lille, in the 2-20 GHz range at temperatures varying between 340 and 380 K. For these three bicyclic molecules only one conformer can be observed, and the rotational structure was observed up to J, K_a = 8, 3 ; 8, 4 ; 8, 5, respectively. All the spectra were modeled with a semi-rigid rotor Hamiltonian and fitted to obtain a rms value better than 5 kHz using a-, b- and c- type transitions. All the experimental results were supported by several quantum calculations performed at different levels of theory (DFT and ab initio). In particular no experimental evidence of internal rotation motion was found (methyl groups), in good agreement with the calculated barriers. Support from the French Laboratoire d'Excellence CaPPA (Chemical and Physical Properties of the Atmosphere) through contract ANR-10-LABX-0005 of the Programme d'Investissements d'Avenir is acknowledged. J.-R. Aviles Moreno, F. Partal Urena, J.-J. Lopez Gonzalez and T. R. Huet, Chem. Phys. Lett. 473 (2009) 17 J.-R. Aviles Moreno, T. R. Huet, F. Partal Urena, J.-J. Lopez Gonzalez, Struct. Chem. 24 (2013) 1163 T. R. Huet, J.-R. Aviles Moreno, O. Pirali, M. Tudorie, F. Partal Urena, J.-J. Lopez Gonzalez, JQSRT. 113 (2012) 1261

Bridging single and multireference coupled cluster theories with universal state selective formalism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bhaskaran-Nair, Kiran; Kowalski, Karol

2013-05-28

The universal state selective (USS) multireference approach is used to construct new energy functionals which offers a unique possibility of bridging single and multireference coupled cluster theories (SR/MRCC). These functionals, which can be used to develop iterative and non-iterative approaches, utilize a special form of the trial wavefunctions, which assure additive separability (or size-consistency) of the USS energies in the non-interacting subsystem limit. When the USS formalism is combined with approximate SRCC theories, the resulting formalism can be viewed as a size-consistent version of the method of moments of coupled cluster equations (MMCC) employing a MRCC trial wavefunction. Special casesmore » of the USS formulations, which utilize single reference state specific CC (V.V. Ivanov, D.I. Lyakh, L. Adamowicz, Phys. Chem. Chem. Phys. 11, 2355 (2009)) and tailored CC (T. Kinoshita, O. Hino, R.J. Bartlett, J. Chem. Phys. 123, 074106 (2005)) expansions are also discussed.« less

Communication: Direct comparison between theory and experiment for correlated angular and product-state distributions of the ground-state and stretching-excited O(3P) + CH4 reactions

NASA Astrophysics Data System (ADS)

Czakó, Gábor

2014-06-01

Motivated by a recent experiment [H. Pan and K. Liu, J. Chem. Phys. 140, 191101 (2014)], we report a quasiclassical trajectory study of the O(3P) + CH4(vk = 0, 1) → OH + CH3 [k = 1 and 3] reactions on an ab initio potential energy surface. The computed angular distributions and cross sections correlated to the OH(v = 0, 1) + CH3(v = 0) coincident product states can be directly compared to experiment for O + CH4(v3 = 0, 1). Both theory and experiment show that the ground-state reaction is backward scattered, whereas the angular distributions shift toward sideways and forward directions upon antisymmetric stretching (v3) excitation of the reactant. Theory predicts similar behavior for the O + CH4(v1 = 1) reaction. The simulations show that stretching excitation enhances the reaction up to about 15 kcal/mol collision energy, whereas the O + CH4(vk = 1) reactions produce smaller cross sections for OH(v = 1) + CH3(v = 0) than those of O + CH4(v = 0) → OH(v = 0) + CH3(v = 0). The former finding agrees with experiment and the latter awaits for confirmation. The computed cold OH rotational distributions of O + CH4(v = 0) are in good agreement with experiment.

Communication: direct comparison between theory and experiment for correlated angular and product-state distributions of the ground-state and stretching-excited O((3)P) + CH4 reactions.

PubMed

Czakó, Gábor

2014-06-21

Motivated by a recent experiment [H. Pan and K. Liu, J. Chem. Phys. 140, 191101 (2014)], we report a quasiclassical trajectory study of the O((3)P) + CH4(vk = 0, 1) → OH + CH3 [k = 1 and 3] reactions on an ab initio potential energy surface. The computed angular distributions and cross sections correlated to the OH(v = 0, 1) + CH3(v = 0) coincident product states can be directly compared to experiment for O + CH4(v3 = 0, 1). Both theory and experiment show that the ground-state reaction is backward scattered, whereas the angular distributions shift toward sideways and forward directions upon antisymmetric stretching (v3) excitation of the reactant. Theory predicts similar behavior for the O + CH4(v1 = 1) reaction. The simulations show that stretching excitation enhances the reaction up to about 15 kcal/mol collision energy, whereas the O + CH4(vk = 1) reactions produce smaller cross sections for OH(v = 1) + CH3(v = 0) than those of O + CH4(v = 0) → OH(v = 0) + CH3(v = 0). The former finding agrees with experiment and the latter awaits for confirmation. The computed cold OH rotational distributions of O + CH4(v = 0) are in good agreement with experiment.

Influence of ligand-bridged substitution on the exchange coupling constant of chromium-wheels host complexes: a density functional theory study

NASA Astrophysics Data System (ADS)

Sadeghi Googheri, Motahare; Abolhassani, Mohammad Reza; Mirzaei, Mahmoud

2018-05-01

Designing and introducing novel wheel-shaped supramolecular as host complexes with new magnetic properties is the theme of the day. So in this study, new eight binuclear chromium (III) complexes, as models of real chromium-wheel host complexes, were designed based on changing of bridged-ligands and exchange coupling constants (J) of them were calculated using the broken symmetry density functional theory approach. Substitution of fluorine ligand in fluoro-bridged model [Cr2F(tBuCO2)2(H2O)2(OH)4]-1 by halogen anions (Cl-, Br- and I- ) decreased the antiferromagnetic exchange coupling between Cr(III) centres such that by going from F- to I- the J values became more positive. In the case of hydroxo-bridged model [Cr2OH(tBuCO2)2(H2O)2(OH)4]-1, replacement of hydroxyl by methoxy anion (OMe-) strengthened the antiferromagnetic property of the complex but substitution by sulfanide (SH-) and amide (NH2-) anions weakened it and changed the nature of complexes to ferromagnetic. Because of their different magnetic properties, these new investigated complexes can be suggested as interesting synthetic targets. Also, the J value changes due to ligand substitution were evaluated and it was found that the Cr-X bond strength and partial charges of involved atoms were the most effective factors on it.

Sulfur mustard gas adsorption on ZnO fullerene-like nanocage: Quantum chemical calculations

NASA Astrophysics Data System (ADS)

Kazemi, Mohammad; Rad, Ali Shokuhi

2017-06-01

In the present study, we used density functional theory calculations (at B3LYP and ωB97XD Levels) to search on the adsorption of Sulfur mustard gas (defined as mustard gas) on the surface of fullerene-like ZnO nanocage as a semiconductor. We found three different configurations of adsorbed gas on the surface of this nanostructure semiconductor. The values of adsorption energy of mustard gas are calculated in the range of -144∼ -200 kJ/mol with enthalpies in the range of -132∼-195 kJ/mol and Gibbs free energies in the range of -88∼-144 kJ/mol (T = 298 K, based on ωB97XD level), which indicate exothermic and spontaneous chemisorption. For all geometries, we calculated geometry parameters by taking into account the charge analysis and frontier molecular orbital study. The result of this study can be a support for next studies to develop new nanomaterials as adsorbent/sensor for mustard gas.

Minimalism. Clip and Save.

ERIC Educational Resources Information Center

Hubbard, Guy

2002-01-01

Provides background information on the art movement called "Minimalism" discussing why it started and its characteristics. Includes learning activities and information on the artist, Donald Judd. Includes a reproduction of one of his art works and discusses its content. (CMK)

F-111D, DT and E Evaluation of Environmental Control, Airframe, Flight Control, and Secondary Power Subsystems. Appendix 2

DTIC Science & Technology

1973-12-01

la J\\ j ue J r •« t « i •••••• •••• O I Pt I A # «4 M f «I n # f^ A « | 19 «4«| # 4 K 4 N **tl 4 | «4 M ^ w...8217^•««40tV\\ lA ^n«o t𔃺«4 J ^ N- -n T» o *ma# j ra j- vO ŗ <<l ^ OfO ^ Lj ^ »/I «^ ^- O < - • • • •• • ••JJ-J-J...3 ’H i J J J -I -I • J O J\\ J- t i ^ lt) lA -*(T» »ft^lft-O^lÄO^AC» -■« Ift M «ft ♦ .fv n 3 J3 J) ^ .i> 0 J) to »O \\D iD

Density Functional O(N) Calculations

NASA Astrophysics Data System (ADS)

Ordejón, Pablo

1998-03-01

We have developed a scheme for performing Density Functional Theory calculations with O(N) scaling.(P. Ordejón, E. Artacho and J. M. Soler, Phys. Rev. B, 53), 10441 (1996) The method uses arbitrarily flexible and complete Atomic Orbitals (AO) basis sets. This gives a wide range of choice, from extremely fast calculations with minimal basis sets, to greatly accurate calculations with complete sets. The size-efficiency of AO bases, together with the O(N) scaling of the algorithm, allow the application of the method to systems with many hundreds of atoms, in single processor workstations. I will present the SIESTA code,(D. Sanchez-Portal, P. Ordejón, E. Artacho and J. M. Soler, Int. J. Quantum Chem., 65), 453 (1997) in which the method is implemented, with several LDA, LSD and GGA functionals available, and using norm-conserving, non-local pseudopotentials (in the Kleinman-Bylander form) to eliminate the core electrons. The calculation of static properties such as energies, forces, pressure, stress and magnetic moments, as well as molecular dynamics (MD) simulations capabilities (including variable cell shape, constant temperature and constant pressure MD) are fully implemented. I will also show examples of the accuracy of the method, and applications to large-scale materials and biomolecular systems.

Quantum Structure of Space and Time

NASA Astrophysics Data System (ADS)

Duff, M. J.; Isham, C. J.

2012-07-01

Foreword Abdus Salam; Preface; List of participants; Part I. Quantum Gravity, Fields and Topology: 1. Some remarks on gravity and quantum mechanics Roger Penrose; 2. An experimental test of quantum gravity Don N. Page and C. D. Geilker; 3. Quantum mechanical origin of the sandwich theorem in classical gravitation theory Claudio Teitelboim; 4. θ-States induced by the diffeomorphism group in canonically quantized gravity C. J. Isham; 5. Strong coupling quantum gravity: an introduction Martin Pilati; 6. Quantizing fourth order gravity theories S. M. Christensen; 7. Green's functions, states and renormalisation M. R. Brown and A. C. Ottewill; 8. Introduction to quantum regge calculus Martin Roček and Ruth Williams; 9. Spontaneous symmetry breaking in curved space-time D. J. Toms; 10. Spontaneous symmetry breaking near a black hole M. S. Fawcett and B. F. Whiting; 11. Yang-Mills vacua in a general three-space G. Kunstatter; 12. Fermion fractionization in physics R. Jackiw; Part II. Supergravity: 13. The new minimal formulation of N=1 supergravity and its tensor calculus M. F. Sohnius and P. C. West; 14. A new deteriorated energy-momentum tensor M. J. Duff and P. K. Townsend; 15. Off-shell N=2 and N=4 supergravity in five dimensions P. Howe; 16. Supergravity in high dimensions P. van Niewenhuizen; 17. Building linearised extended supergravities J. G. Taylor; 18. (Super)gravity in the complex angular momentum plane M. T. Grisaru; 19. The multiplet structure of solitons in the O(2) supergravity theory G. W. Gibbons; 20. Ultra-violet properties of supersymmetric gauge theory S. Ferrara; 21. Extended supercurrents and the ultra-violet finiteness of N=4 supersymmetric Yang-Mills theories K. S. Stelle; 22. Duality rotations B. Zumino; Part III. Cosmology and the Early Universe: 23. Energy, stability and cosmological constant S. Deser; 24. Phase transitions in the early universe T. W. B. Kibble; 25. Complete cosmological theories L. P. Grishchuk and Ya. B. Zeldovich; 26. The cosmological constant and the weak anthropic principle S. W. Hawking.

Two-condition within-participant statistical mediation analysis: A path-analytic framework.

PubMed

Montoya, Amanda K; Hayes, Andrew F

2017-03-01

Researchers interested in testing mediation often use designs where participants are measured on a dependent variable Y and a mediator M in both of 2 different circumstances. The dominant approach to assessing mediation in such a design, proposed by Judd, Kenny, and McClelland (2001), relies on a series of hypothesis tests about components of the mediation model and is not based on an estimate of or formal inference about the indirect effect. In this article we recast Judd et al.'s approach in the path-analytic framework that is now commonly used in between-participant mediation analysis. By so doing, it is apparent how to estimate the indirect effect of a within-participant manipulation on some outcome through a mediator as the product of paths of influence. This path-analytic approach eliminates the need for discrete hypothesis tests about components of the model to support a claim of mediation, as Judd et al.'s method requires, because it relies only on an inference about the product of paths-the indirect effect. We generalize methods of inference for the indirect effect widely used in between-participant designs to this within-participant version of mediation analysis, including bootstrap confidence intervals and Monte Carlo confidence intervals. Using this path-analytic approach, we extend the method to models with multiple mediators operating in parallel and serially and discuss the comparison of indirect effects in these more complex models. We offer macros and code for SPSS, SAS, and Mplus that conduct these analyses. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

National Dam Safety Program. Cobleskill Lower Reservoir Dam (Inventory Number NY 657), Mohawk River Basin, Schoharie County, New York. Phase I Inspection Report,

DTIC Science & Technology

1980-02-01

JaJ .4 X X J j J J J J J j J JJ j J J J J J J J~JjcJJajj a j JhJJ)(:*&i "a9 * 9 9 9 9 * .9 9 * 9 * ° , * 9to o 9oo o I 9~o e 9mo o Q 9OQ O O Q Q I Q...National En4ineer _H- td ook, Section 4, Hydrology, August 1972 (U.S. Oepartment of Agriculturel, 4) H.W. King and E.F. Brater,’HandbookcOf H)d&aU~s, 5th

Thermochemistry and gas-phase ion energetics of 2-hydroxy-4-methoxy-benzophenone (oxybenzone).

PubMed

Lago, A F; Jimenez, P; Herrero, R; Dávalos, J Z; Abboud, J-L M

2008-04-10

We have investigated the thermochemistry and ion energetics of the oxybenzone (2-hydroxy-4-methoxy-benzophenone, C14H12O3, 1H) molecule. The following parameters have been determined for this species: gas-phase enthalpy for the of neutral molecule at 298.15K, (Delta(f)H0(m)(g) = -303.5 +/- 5.1 kJ x mol-1), the intrinsic (gas-phase) acidity (GA(1H) = 1402.1 +/- 8.4 kJ x mol-1), enthalpy of formation for the oxybenzone anion (Delta(f)H0(m)(1-,g) = -402.3 +/- 9.8 kJ x mol-1). We also have obtained the enthalpy of formation of, 4-hydroxy-4'-methoxybenzophenone (Delta(f)H0(m)(g) = -275.4 +/- 10 kJ x mol-1) and 3-methoxyphenol anion (Delta(f)H0(m)(C7H7O2-,g) = -317.7 +/- 8.7 kJ x mol-1). A reliable experimental estimation of enthalpy related to intramolecular hydrogen bonding in oxybenzone has also been obtained (30.1 +/- 6.3 kJ x mol-1) and compared with our theoretical calculations at the B3LYP/6-311++G** level of theory, by means of an isodesmic reaction scheme. In addition, heat capacities, temperature, and enthalpy of fusion have been determined for this molecule by differential scanning calorimetry.

Preparation, crystal structure, thermal decomposition, quantum chemical calculations on [K(ZTO)ṡH2O]∞ and its ligand ZTO

NASA Astrophysics Data System (ADS)

Ma, Cong; Huang, Jie; Ma, Hai-Xia; Xu, Kang-Zhen; Lv, Xing-Qiang; Song, Ji-Rong; Zhao, Ning-Ning; He, Jian-Yun; Zhao, Yi-Sha

2013-03-01

A novel potassium complex has been synthesized and characterized under the non-isothermal conditions by DSC and TG-DTG method. The 4,4-azo-1,2,4-triazol-5-one (ZTO) has the molecular formula C4H4N8O2. The thermodynamic parameters, HOMO-LUMO energy gap, total energy and electrostatic potential (MEP) of ZTO are conducted by density functional theory DFT/B3LYP calculation method with 6-311G basis set. In the coordination polymer, with the ligand anion (ZTO-) as space linkers, two types of potassium atoms centers are joined together to form three-dimensional frameworks. The enthalpy, apparent activation energy and pre-exponential factor of the second exothermic decomposition reaction are 85.43 kJ mol-1, 414.4 kJ mol-1and 1037.92 s-1, respectively. The critical temperature of thermal explosion (Tb) for [K(ZTO)ṡH2O]∞ is 275.08 °C. [K(ZTO)ṡH2O]∞ CCDC: 902339.

Comment on ``Oxidation of alloys containing aluminum and diffusion in Al2O3'' [J. Appl. Phys. 95, 3217 (2004)

NASA Astrophysics Data System (ADS)

Åkermark, Torbjörn

2005-06-01

The introduction of AlO as the diffusing species can be seen as an attempt to bridge the gap between the two scientific communities: those working on the oxidation of metals and those working on the oxidation of silicon. The attempt is, however, not successful and would have been more successful if the Wagner theory [O. Wagner, Z. Phys. Chem. Abt. B 21, 25 (1993)] would have been used to evaluate the mechanisms. There is also a lack of agreement with the two-stage oxidation experiment, oxidation first in O16 and then in O18. The experimental O18 profile in the oxides formed cannot be explained by the diffusion of AlO, so it is unlikely that AlO is the diffusing species during oxidation.

A Review of Tribological Sinks in Six Major Industries

DTIC Science & Technology

1985-09-01

beet diggers and blueberry pickers. However, a 3.7 o ä? 01 en 3 l/l 3 l_ t- 0 +■> >, 01 XI > C C 10 O 4-> O o c o c c en (- en L. u ɘ...o »-H QJ C -l-> £> QJ sz UJ 4-> ,_ 4-> o +J IO J- QJ O • (/) O lO ^ ai 00 3 •r— QJ ■•-> T3 i~ 2 oo 3 i—i J3 3 ■o 3 +J _J c 4-> CO ^~ <a CO...a- c o c c 00 »—i i~ o •^ • • i—i J= •r^ IO o Ol+J "O 0) •i— o •\\ s. QJ JE n: •^ N to to to +■> J- >> to c c U. o o o c <o _i 4

Communication: Unraveling the 4He droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@4He300/TiO2(110)

NASA Astrophysics Data System (ADS)

de Lara-Castells, María Pilar; Aguirre, Néstor F.; Stoll, Hermann; Mitrushchenkov, Alexander O.; Mateo, David; Pi, Martí

2015-04-01

An ab-initio-based methodological scheme for He-surface interactions and zero-temperature time-dependent density functional theory for superfluid 4He droplets motion are combined to follow the short-time collision dynamics of the Au@4He300 system with the TiO2(110) surface. This composite approach demonstrates the 4He droplet-assisted sticking of the metal species to the surface at low landing energy (below 0.15 eV/atom), thus providing the first theoretical evidence of the experimentally observed 4He droplet-mediated soft-landing deposition of metal nanoparticles on solid surfaces [Mozhayskiy et al., J. Chem. Phys. 127, 094701 (2007) and Loginov et al., J. Phys. Chem. A 115, 7199 (2011)].

Toward elimination of discrepancies between theory and experiment: The rate constant of the atmospheric conversion of SO3 to H2SO4

PubMed Central

Loerting, Thomas; Liedl, Klaus R.

2000-01-01

The hydration rate constant of sulfur trioxide to sulfuric acid is shown to depend sensitively on water vapor pressure. In the 1:1 SO3-H2O complex, the rate is predicted to be slower by about 25 orders of magnitude compared with laboratory results [Lovejoy, E. R., Hanson, D. R. & Huey, L. G. (1996) J. Phys. Chem. 100, 19911–19916; Jayne, J. T., Pöschl, U., Chen, Y.-m., Dai, D., Molina, L. T., Worsnop, D. R., Kolb, C. E. & Molina, M. J. (1997) J. Phys. Chem. A 101, 10000–10011]. This discrepancy is removed mostly by allowing a second and third water molecule to participate. An asynchronous water-mediated double proton transfer concerted with the nucleophilic attack and a double proton transfer accompanied by a transient H3O+ rotation are predicted to be the fastest reaction mechanisms. Comparison of the predicted negative apparent “activation” energies with the experimental finding indicates that in our atmosphere, different reaction paths involving two and three water molecules are taken in the process of forming sulfate aerosols and consequently acid rain. PMID:10922048

Water and Carbon Dioxide Adsorption at Olivine Surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kerisit, Sebastien N.; Bylaska, Eric J.; Felmy, Andrew R.

2013-11-14

Plane-wave density functional theory (DFT) calculations were performed to simulate water and carbon dioxide adsorption at the (010) surface of five olivine minerals, namely, forsterite (Mg2SiO4), calcio-olivine (Ca2SiO4), tephroite (Mn2SiO4), fayalite (Fe2SiO4), and Co-olivine (Co2SiO4). Adsorption energies per water molecule obtained from energy minimizations varied from -78 kJ mol-1 for fayalite to -128 kJ mol-1 for calcio-olivine at sub-monolayer coverage and became less exothermic as coverage increased. In contrast, carbon dioxide adsorption energies at sub-monolayer coverage ranged from -20 kJ mol-1 for fayalite to -59 kJ mol-1 for calcio-olivine. Therefore, the DFT calculations show a strong driving force for carbonmore » dioxide displacement by water at the surface of all olivine minerals in a competitive adsorption scenario. Additionally, adsorption energies for both water and carbon dioxide were found to be more exothermic for the alkaline-earth (AE) olivines than for the transition-metal (TM) olivines and to not correlate with the solvation enthalpies of the corresponding divalent cations. However, a correlation was obtained with the charge of the surface divalent cation indicating that the more ionic character of the AE cations in the olivine structure relative to the TM cations leads to greater interactions with adsorbed water and carbon dioxide molecules at the surface and thus more exothermic adsorption energies for the AE olivines. For calcio-olivine, which exhibits the highest divalent cation charge of the five olivines, ab initio molecular dynamics simulations showed that this effect leads both water and carbon dioxide to react with the surface and form hydroxyl groups and a carbonate-like species, respectively.« less

Fourier Transform Ultraviolet Spectroscopy of the A Pi-2(3/2) Direct Current X Pi-2(3/2) Transition of BrO

NASA Technical Reports Server (NTRS)

Wilmouth, David M.; Hanisco, Thomas F.; Donahue, Neil M.; Anderson, James G.

1999-01-01

The first spectra of the A (2)Pi(sub 3/2) from X (2)Pi(sub 3/2) electronic transition of BrO using Fourier transform ultraviolet spectroscopy are obtained. Broadband vibrational spectra acquired at 298 +/- 2 K and 228 +/- 5 K, as well as high-resolution rotational spectra of the A from X 7,0 and 12,0 vibrational bands are presented. Wavenumber positions for the spectra are obtained with high accuracy, and cross section assignments are made, incorporating the existing literature. With 35 cm(exp -1) (0.40 nm) resolution the absolute cross section at the peak of the 7,0 band is determined to be (1.58 +/- 0.12) x 10(exp -17) sq cm/molecule at 298 +/- 2 K and (1.97 +/- 0.15) x 10(exp -17) sq cm/molecule at 228 +/- 5 K. BrO dissociation energies are determined with a graphical Birge-Sponer technique, using Le Roy-Bernstein theory to place an upper limit on the extrapolation. From the ground-state dissociation energy, D(sub o)" = 231.0 +/- 1.7 kJ/mol, the heat of formation of BrO(g) is calculated, del(sub f)H(0 K) = 133.7 +/- 1.7 kJ/mol and del(sub f)H(298.15 K) = 126.2 +/- 1.7 kJ/mol. Cross sections for the high-resolution 7,0 and 12,0 rotational peaks are the first to be reported. The band structures are modeled, and improved band origins, rotational constants, centrifugal distortion constants, and linewidths are determined. In particular, J-dependent linewidths and lifetimes are observed for the both the 7,0 and 12,0 bands.

Density variation effect on multi-ions with kinetic Alfven wave around cusp region—a kinetic approach

NASA Astrophysics Data System (ADS)

Tamrakar, Radha; Varma, P.; Tiwari, M. S.

2018-01-01

The kinetic Alfven waves in the presence of homogeneous magnetic field plasma with multi-ions effect are investigated. The dispersion relation and normalised damping rate are derived for low-β plasma using kinetic theory. The effect of density variation of H+, He+ and O+ ions is observed on frequency and damping rate of the wave. The variation of frequency (ω) and normalised damping rate (γ / Ω_{H^{ +}} ) of the wave are studied with respect to k_{ \\bot} ρj, where k_{ \\bot} is the perpendicular wave number, ρj is the ion gyroradius and j denotes H+, He+ and O+ ions. The variation with k_{ \\bot} ρj is considered over wide range. The parameters appropriate to cusp region are used for the explanation of results. It is found that with hydrogen and helium ions gyration, the frequency of wave is influenced by the density variation of H+ and He+ ions but remains insensitive to the change in density of O+ ions. For oxygen ion gyration, the frequency of wave varies over a short range only for O+ ion density variation. The wave shows damping at lower altitude due to variation in density of lighter H+ and He+ ions whereas at higher altitude only heavy O+ ions contribute in wave damping. The damping of wave may be due to landau damping or energy transfer from wave to particles. The present study signifies that the both lighter and heavier ions dominate differently to change the characteristics of kinetic Alfven wave and density variation is also an important parameter to understand wave phenomena in cusp region.

Current-voltage characteristics of manganite-titanite perovskite junctions.

PubMed

Ifland, Benedikt; Peretzki, Patrick; Kressdorf, Birte; Saring, Philipp; Kelling, Andreas; Seibt, Michael; Jooss, Christian

2015-01-01

After a general introduction into the Shockley theory of current voltage (J-V) characteristics of inorganic and organic semiconductor junctions of different bandwidth, we apply the Shockley theory-based, one diode model to a new type of perovskite junctions with polaronic charge carriers. In particular, we studied manganite-titanate p-n heterojunctions made of n-doped SrTi1- y Nb y O3, y = 0.002 and p-doped Pr1- x Ca x MnO3, x = 0.34 having a strongly correlated electron system. The diffusion length of the polaron carriers was analyzed by electron beam-induced current (EBIC) in a thin cross plane lamella of the junction. In the J-V characteristics, the polaronic nature of the charge carriers is exhibited mainly by the temperature dependence of the microscopic parameters, such as the hopping mobility of the series resistance and a colossal electro-resistance (CER) effect in the parallel resistance. We conclude that a modification of the Shockley equation incorporating voltage-dependent microscopic polaron parameters is required. Specifically, the voltage dependence of the reverse saturation current density is analyzed and interpreted as a voltage-dependent electron-polaron hole-polaron pair generation and separation at the interface.

Assessing exchange-correlation functionals for elasticity and thermodynamics of α -ZrW2O8 : A density functional perturbation theory study

NASA Astrophysics Data System (ADS)

Weck, Philippe F.; Kim, Eunja; Greathouse, Jeffery A.; Gordon, Margaret E.; Bryan, Charles R.

2018-04-01

Elastic and thermodynamic properties of negative thermal expansion (NTE) α -ZrW2O8 have been calculated using PBEsol and PBE exchange-correlation functionals within the framework of density functional perturbation theory (DFPT). Measured elastic constants are reproduced within ∼ 2 % with PBEsol and ∼ 6 % with PBE. The thermal evolution of the Grüneisen parameter computed within the quasi-harmonic approximation exhibits negative values below the Debye temperature, consistent with observation. The standard molar heat capacity is predicted to be CP0 = 192.2 and 193.8 J mol-1K-1 with PBEsol and PBE, respectively. These results suggest superior accuracy of DFPT/PBEsol for studying the lattice dynamics, elasticity and thermodynamics of NTE materials.

Theory of Semiconducting Superlattices and Microstructures

DTIC Science & Technology

1992-03-01

A)dee on ZnSc layer thic~ness V (number of ZnSe molecules thick) It is Ga ashallowit h do o nu io and s e x de trap (mak.i for N X 10 ZnSe/ZnO,$MnO...ZnSe (which can be easily doped n-type r but not p-type) and ZnTe (which can be doped 15 p-type): de ~ep levels that lie in the gap of ZnSe and btrap...1101 SX. Ren. 3.D. Dow and S. Klemmn. J. Appl. Vh’.-s. in press,search. the Army Research Office, and the De . 111) 3.D. Dow. Run-Di Hong. S, Klemm

Computational and Experimental Study of Thermodynamics of the Reaction of Titania and Water at High Temperatures.

PubMed

Nguyen, Q N; Bauschlicher, C W; Myers, D L; Jacobson, N S; Opila, E J

2017-12-14

Gaseous titanium hydroxide and oxyhydroxide species were studied with quantum chemical methods. The results are used in conjunction with an experimental transpiration study of titanium dioxide (TiO 2 ) in water vapor-containing environments at elevated temperatures to provide a thermodynamic description of the Ti(OH) 4 (g) and TiO(OH) 2 (g) species. The geometry and harmonic vibrational frequencies of these species were computed using the coupled-cluster singles and doubles method with a perturbative correction for connected triple substitutions [CCSD(T)]. For the OH bending and rotation, the B3LYP density functional theory was used to compute corrections to the harmonic approximations. These results were combined to determine the enthalpy of formation. Experimentally, the transpiration method was used with water contents from 0 to 76 mol % in oxygen or argon carrier gases for 20-250 h exposure times at 1473-1673 K. Results indicate that oxygen is not a key contributor to volatilization, and the primary reaction for volatilization in this temperature range is TiO 2 (s) + H 2 O(g) = TiO(OH) 2 (g). Data were analyzed with both the second and third law methods using the thermal functions derived from the theoretical calculations. The third law enthalpy of formation at 298.15 K for TiO(OH) 2 (g) at 298 K was -838.9 ± 6.5 kJ/mol, which compares favorably to the theoretical calculation of -838.7 ± 25 kJ/mol. We recommend the experimentally derived third law enthalpy of formation at 298.15 K for TiO(OH) 2 , the computed entropy of 320.67 J/mol·K, and the computed heat capacity [149.192 + (-0.02539)T + (8.28697 × 10 -6 )T 2 + (-15614.05)/T + (-5.2182 × 10 -11 )/T 2 ] J/mol-K, where T is the temperature in K.

Acoustic and Seismic Dispersion in Complex Fluids and Solids

NASA Astrophysics Data System (ADS)

Goddard, Joe

2017-04-01

The first part of the present paper is the continuation of a previous work [3] on the effects of higher spatial gradients and temporal relaxation on stress and heat flux in complex fluids. In particular, the general linear theory is applied to acoustic dispersion, extending a simpler model proposed by Davis and Brenner [2]. The theory is applied to a linearized version of the Chapman-Enskog fluid [1] valid to terms of Burnett order and including Maxwell-Cataneo relaxation of stress and heat flux on relaxation time scales τ. For this model, the dispersion relation k(ω) giving spatial wave number k as function of temporal frequency ω is a cubic in k2, in contrast to the quadratic in k2 given by the classical model and the recently proposed modification [2]. The cubic terms are shown to be important only for ωτ = O(1) where Maxwell-Cataneo relaxation is also important. As a second part of the present work, it is shown how the above model can also be applied to isotropic solids, where both shear and pressure waves are important. Finally, consideration is given to hyperstress in micro- polar continua, including both graded and micro-morphic varieties. [1]S. Chapman and T. Cowling. The mathematical theory of non-uniform gases. Cambridge University Press, [Cambridge, UK], 1960. [2]A. M.J. Davis and H. Brenner. Thermal and viscous effects on sound waves: revised classical theory. J. Acoust. Soc. Am., 132(5):2963-9, 2012. [3] J.D. Goddard. On material velocities and non-locality in the thermo-mechanics of continua. Int. J. Eng. Sci., 48(11):1279-88, 2010.

Reaction rates and kinetic isotope effects of H{sub 2} + OH → H{sub 2}O + H

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meisner, Jan; Kästner, Johannes, E-mail: kaestner@theochem.uni-stuttgart.de

2016-05-07

We calculated reaction rate constants including atom tunneling of the reaction of dihydrogen with the hydroxy radical down to a temperature of 50 K. Instanton theory and canonical variational theory with microcanonical optimized multidimensional tunneling were applied using a fitted potential energy surface [J. Chen et al., J. Chem. Phys. 138, 154301 (2013)]. All possible protium/deuterium isotopologues were considered. Atom tunneling increases at about 250 K (200 K for deuterium transfer). Even at 50 K the rate constants of all isotopologues remain in the interval 4 ⋅ 10{sup −20} to 4 ⋅ 10{sup −17} cm{sup 3} s{sup −1}, demonstrating thatmore » even deuterated versions of the title reaction are possibly relevant to astrochemical processes in molecular clouds. The transferred hydrogen atom dominates the kinetic isotope effect at all temperatures.« less

Cross section data sets for electron collisions with H2, O2, CO, CO2, N2O and H2O

NASA Astrophysics Data System (ADS)

Anzai, K.; Kato, H.; Hoshino, M.; Tanaka, H.; Itikawa, Y.; Campbell, L.; Brunger, M. J.; Buckman, S. J.; Cho, H.; Blanco, F.; Garcia, G.; Limão-Vieira, P.; Ingólfsson, O.

2012-02-01

We review earlier cross section data sets for electron-collisions with H2, O2, CO, CO2, H2O and N2O, updated here by experimental results for their electronic states. Based on our recent measurements of differential cross sections for the electronic states of those molecules, integral cross sections (ICSs) are derived by applying a generalized oscillator strength analysis and then assessed against theory (BE f-scaling [Y.-K. Kim, J. Chem. Phys. 126, 064305 (2007)]). As they now represent benchmark electronic state cross sections, those ICSs for the above molecules are added into the original cross section sets taken from the data reviews for H2, O2, CO2 and H2O (the Itikawa group), and for CO and N2O (the Zecca group).

Computation of Nonretarded London Dispersion Coefficients and Hamaker Constants of Copper Phthalocyanine.

PubMed

Zhao, Yan; Ng, Hou T; Hanson, Eric; Dong, Jiannan; Corti, David S; Franses, Elias I

2010-02-09

A time-dependent density functional theory (TDDFT) scheme has been validated for predictions of the dispersion coefficients of five molecules (H2O, NH3, CO2, C6H6, and pentane) and for predictions of the static dipole polarizabilities of three organometallic compounds (TiCl4, OsO4, and Ge(CH3)4). The convergence of grid spacing has been examined, and two types of pseudopotentials and 13 density functionals have been tested. The nonretarded Hamaker constants A11 are calculated by employing a semiempirical parameter a along with the standard Hamaker constant equation. The parameter a is optimized against six accurate Hamaker constants obtained from the full Lifshitz theory. The dispersion coefficients of copper phthalocyanine CuPc and CuPc-SO3H are then computed. Using the theoretical densities of ρ1 = 1.63 and 1.62 g/cm(3), the Hamaker constants A11 of crystalline α-CuPc and β-CuPc are found to be 14.73 × 10(-20) and 14.66 × 10(-20) J, respectively. Using the experimentally derived density of ρ1 = 1.56 g/cm(3) for a commercially available β-CuPc (nanoparticles of ∼90 nm hydrodynamic diameter), A11 = 13.52 × 10(-20) J is found. Its corresponding effective Hamaker constant in water (A121) is calculated to be 3.07 × 10(-20) J. All computed A11 values for CuPc are noted to be higher than those reported previously.

Microwave spectroscopy of the seeded binary and ternary clusters CO-(pH{sub 2}){sub 2}, CO-pH{sub 2}-He, CO-HD, and CO-(oD{sub 2}){sub N=1,2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Raston, Paul L., E-mail: paul.raston@adelaide.edu.au; Jäger, Wolfgang

We report the Fourier transform microwave spectra of the a-type J = 1-0 transitions of the binary and ternary CO-(pH{sub 2}){sub 2}, CO-pH{sub 2}-He, CO-HD, and CO-(oD{sub 2}){sub N=1,2} clusters. In addition to the normal isotopologue of CO for all clusters, we observed the transitions of the minor isotopologues, {sup 13}C{sup 16}O, {sup 12}C{sup 18}O, and {sup 13}C{sup 18}O, for CO-(pH{sub 2}){sub 2} and CO-pH{sub 2}-He. All transitions lie within 335 MHz of the experimentally or theoretically predicted values. In comparison to previously reported infrared spectra [Moroni et al., J. Chem. Phys. 122, 094314 (2005)], we are able to tentativelymore » determine the vibrational shift for CO-pH{sub 2}-He, in addition to its b-type J = 1-0 transition frequency. The a-type frequency of CO-pH{sub 2}-He is similar to that of CO-He{sub 2} [Surin et al., Phys. Rev. Lett. 101, 233401 (2008)], suggesting that the pH{sub 2} molecule has a strong localizing effect on the He density. Perturbation theory analysis of CO-oD{sub 2} reveals that it is approximately T-shaped, with an anisotropy of the intermolecular potential amounting to ∼9 cm{sup −1}.« less

U.S. EPA, Pesticide Product Label, CURRAN FLIGHT RABBIT, SQUIRREL + BAT REPELLENT, 02/10/1981

EPA Pesticide Factsheets

2011-04-14

o ~\\ o "', , , J " I l \\ \\ . , ' I( \\ /1 , " ') "0 o c, " ., D " 0" , ' -_1 ' '." ,j .::. , t· " : 1 " '. • ~ j . , -..0<' , I,' ,) o " o "<:, o u 0, o i o 1 '" ~ " J,. ;~ ...

Theory of dynamic spin susceptibility in terms of the t-J-V model: Comparison with neutron scattering data for Pr0.88LaCe0.12CuO4 - x and La2 - x Sr x CuO4

NASA Astrophysics Data System (ADS)

Andreev, A. I.; Eremin, I. M.; Eremin, M. V.

2009-01-01

A formula for the dynamic spin susceptibility is derived in terms of the t-J-V model. This formula makes it possible to explain the main features of recent experiments on neutron scattering in the electron-doped superconductor Pr0.88LaCe0.12CuO4 - x . In particular, the proposed theory reproduces well a V-shaped relief in the frequency behavior of the imaginary part χ″( Q, ω) of the susceptibility of the Pr0.88LaCe0.12CuO4 - x compound in the vicinity of the wave vector Q = (π,π) and the scaling behavior of the position of the maxima in the dependence of the function χ″( Q, ω) T on the quantity ω/ T. The magnetism of the high-temperature superconductors is dual. These materials contain charge carriers, on the one hand, and localized spins in the copper ion sublattice, on the other hand. Both these systems are strongly coupled to each other. The mode of collective oscillations is common. The magnetism of localized spins “freezes” with the appearance of the superconducting gap. The recently revealed double-peak structure of the imaginary part χ″( Q, ω) of the susceptibility in superconductors of the La1.84Sr0.16CuO4 type is explained. The low-frequency absorption peak is located within the superconducting gap and interpreted as a manifestation of the branch of spin excitons, and the high-frequency absorption peak predominantly corresponds to renormalized collective oscillations of localized spins.

Strong anisotropy within a Heisenberg model in the J eff = 1 2 insulating state of Sr 2 Ir 0.8 Ru 0.2 O 4

DOE PAGES

Calder, Stuart A.; Kim, J. W.; Taylor, Alice E.; ...

2016-12-28

The dispersive magnetic excitations in Sr 2IrO 4 have previously been well described within an isospin-1/2 Heisenberg model on a square lattice that revealed parallels with La 2CuO 4. In this paper, we investigate the inelastic spectra of Sr 2Ir 0.8Ru 0.2O 4 with resonant inelastic x-ray scattering (RIXS) at the Ir L 3 edge. The results are well described using linear spin-wave theory within a similar Heisenberg model applicable to Sr 2IrO 4; however, the disorder induced by the substitution of 20% Ir 4+ ions for Ru 4+ removes longer range exchange interactions. A large spin gap (40 meV)more » is measured indicating strong anisotropy from spin-orbit coupling that is manifest due to the altered magnetic structure in Sr 2Ir 0.8Ru 0.2O 4 with c-axis aligned moments compared to the basal plane moments in the parent. Finally, collectively the results indicate the robustness of a Heisenberg model description even when the magnetic structure is altered and the J eff = 1/2 moments are diluted.« less

Density-functional theory study of dimethyl carbonate synthesis by methanol oxidative carbonylation on single-atom Cu1/graphene catalyst

NASA Astrophysics Data System (ADS)

Sun, Wei; Shi, Ruina; Wang, Xuhui; Liu, Shusen; Han, Xiaoxia; Zhao, Chaofan; Li, Zhong; Ren, Jun

2017-12-01

The mechanism for dimethyl carbonate (DMC) synthesis by oxidation carbonylation of methanol on a single-atom Cu1/graphene catalyst was investigated by density-functional theory calculations. Carbon vacancies in graphene can significantly enhance the interaction between Cu atoms and graphene supports, and provide an increased transfer of electrons from Cu atoms to the graphene sheet. Compared with Cu-doped divacancy graphene (Cu/DG), Cu-doped monovacancy graphene (Cu/MG) provides a stronger interaction between adsorbents and the catalyst surface. Among the reaction processes over Cu1/graphene catalysts, CO insertion into methoxide was more favorable than dimethoxide. The rate-limiting step on the Cu/DG surface is the carbomethoxide reaction with methoxide, which is exothermic by 164.6 kJ mol-1 and has an activation barrier of 190.9 kJ mol-1 energy. Compared with that on the Cu crystal surface, Cu4 and Cu3Rh clusters, and the Cu2O(111) surface, the rate-determining step for DMC formation on Cu/MG, which is CO insertion into methoxide, needs to overcome the lowest barrier of 73.5 kJ mol-1 and is exothermic by 44.6 kJ mol-1. Therefore, Cu/MG was beneficial to the formation of DMC as a single-atom catalyst.

Metrics for Uncertainty in Organizational Decision-Making

DTIC Science & Technology

2006-06-01

measurement and computational agents. Computational Economics : A Perspective from Computational Intelligence book. S.- H. Chen, Jain, Lakhmi, & Tai...change and development." Annual Review of Psychology 50: 361-386. Von Neumann, J., and Morgenstern, O. (1953). Theory of games and economic ...2006 Interviews versus Field data MI MPU Hanford/HAB (CR: cooperation) Savannah River Site/SAB (MR: competition) ER ER about 7.1% in 2002 ER

Developmental Toxicity (Segments II) Study of WR238605 Succinate in Rabbits

DTIC Science & Technology

1995-08-08

HHHHHH HHHHHH V U O U U U M M M H M M HHHHHH M M H M M M a a...a a a a CQ CO CO CO CQ CO M • H M M M HHHHHH HHHHHH HHHHHH J J J J J J ooobbb 2 Z 2 2 2 2 • a to n o CQ o o o o o o 222222 >< < a O...M H M H M M M O D Q D Q Q D a S S| o o 2 2 TO TO CO TO CO TO QTOTOCOCOTOCOCOCQTOCO HMHHHHnHHMHMHHHHH MMMMHM HHMHMMMMMH HHHHHH

Communication: Unraveling the {sup 4}He droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@{sup 4}He{sub 300}/TiO{sub 2}(110)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es; Aguirre, Néstor F.; Stoll, Hermann

2015-04-07

An ab-initio-based methodological scheme for He-surface interactions and zero-temperature time-dependent density functional theory for superfluid {sup 4}He droplets motion are combined to follow the short-time collision dynamics of the Au@{sup 4}He{sub 300} system with the TiO{sub 2}(110) surface. This composite approach demonstrates the {sup 4}He droplet-assisted sticking of the metal species to the surface at low landing energy (below 0.15 eV/atom), thus providing the first theoretical evidence of the experimentally observed {sup 4}He droplet-mediated soft-landing deposition of metal nanoparticles on solid surfaces [Mozhayskiy et al., J. Chem. Phys. 127, 094701 (2007) and Loginov et al., J. Phys. Chem. A 115,more » 7199 (2011)].« less

Advanced Concepts Theory Annual Report 1986.

DTIC Science & Technology

1987-08-12

8217(’ . I’ lie o~ f I go veta e Ti TC 1 4 J i t ’’i’i I IIII I I ’e’TT I tlr ’. e I 1tun’ I ll <...i , r i’ alux [l. i i I I t , A 140, . flIT W ,I ’ r F...9 NL EhlhlhhhlhhhhI IIIIIIIIIIIIIIfflfflf EEEEEEEEEEEEEH lllllElllllllE EllllllllhE-EE E /UhiEl/EEEEEI 11111 .0 125 A _j MiCROCOPY RESOLUTIN TEST CHART...ZIPPERING NOZZLE IMPLOSION CHARACTERISTICS AND THEIR IMPORTANCE TO UNIFORMITY IN A Z-PINCH ............................... 42 E . OPENING SWITCH AND

Activation barriers for series of exothermic homologous reactions. VI. Reactions of lanthanide and transition metal atoms.

NASA Astrophysics Data System (ADS)

Blue, Alan S.; Fontijn, Arthur

2001-09-01

Semiempirical configuration interaction (SECI) theory to predict activation barriers, E, as given by k(T)=ATn exp(-E(RT), has been applied to homologous series of lanthanide (LN) and transition metal (TM) atom oxidation reactions. This was achieved by considering as homologous series reactions of elements differing only by the number of electrons in one subshell. Comparison between SECI and experimental results leads to an average deviation for the LN+N2O reactions of 0.66 kJ mol-1, and up to 5.5 kJ mol-1 for other series. Thirty-one activation barriers are reported.

Full orbit computations of ripple-induced fusion {alpha}-particle losses from burning tokamak plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

McClements, K.G.

A full orbit code is used to compute collisionless losses of fusion {alpha} particles from three proposed burning plasma tokamaks: the International Tokamak Experimental Reactor (ITER); a spherical tokamak power plant (STPP) [T. C. Hender, A. Bond, J. Edwards, P. J. Karditsas, K. G. McClements, J. Mustoe, D. V. Sherwood, G. M. Voss, and H. R. Wilson, Fusion Eng. Des. 48, 255 (2000)]; and a spherical tokamak components test facility (CTF) [H. R. Wilson, G. M. Voss, R. J. Akers, L. Appel, A. Dnestrovskij, O. Keating, T. C. Hender, M. J. Hole, G. Huysmans, A. Kirk, P. J. Knight, M.more » Loughlin, K. G. McClements, M. R. O'Brien, and D. Yu. Sychugov, Proceedings of the 20th IAEA Fusion Energy Conference, Invited Paper FT/3-1Ra]. It has been suggested that {alpha} particle transport could be enhanced due to cyclotron resonance with the toroidal magnetic field ripple. However, calculations for inductive operation in ITER yield a loss rate that appears to be broadly consistent with the predictions of guiding center theory, falling monotonically as the number of toroidal field coils N is increased (and hence the ripple amplitude is decreased). For STPP and CTF the loss rate does not decrease monotonically with N, but collisionless losses are generally low in absolute terms. As in the case of ITER, there is no evidence that finite Larmor radius effects would seriously degrade fusion {alpha}-particle confinement.« less

Upper limit to magnetism in LaAlO3/SrTiO3 heterostructures

NASA Astrophysics Data System (ADS)

Fitzsimmons, Michael

2012-02-01

In 2004 Ohtomo and Hwang reported unusually high conductivity in LaAlO3 and SrTiO3 bilayer samples. Since then, metallic conduction, superconductivity, magnetism, and coexistence of superconductivity and ferromagnetism have been attributed to LaAlO3/SrTiO3 interfaces. Very recently, two studies have reported large magnetic moments attributed to interfaces from measurement techniques that are unable to distinguish between interfacial and bulk magnetism. Consequently, it is imperative to perform magnetic measurements that by being intrinsically sensitive to interface magnetism are impervious to experimental artifacts suffered by bulk measurements. Using polarized neutron reflectometry, we measured the neutron spin dependent reflectivity from four LaAlO3/SrTiO3 superlattices. Our results indicate the upper limit for the magnetization averaged over the lateral dimensions of the sample induced by an 11 T magnetic field at 1.7 K is less than 2 G. SQUID magnetometry of the neutron superlattice samples sporadically finds an enhanced moment (consistent with past reports), possibly due to experimental artifacts. These observations set important restrictions on theories which imply a strongly enhanced magnetism at the interface between LaAlO3 and SrTiO3. Work performed in collaboration with N.W. Hengartner, S. Singh, M. Zhernenkov (LANL), F.Y. Bruno, J. Santamaria (Universidad Complutense de Madrid), A. Brinkman, M.J.A. Huijben, H. Molegraaf (MESA+ Institute for Nanotechnology), J. de la Venta and Ivan K. Schuller (UCSD). [4pt] Work supported by the Office of Basic Energy Science, U.S. Department of Energy, BES-DMS and DMR under grant DE FG03-87ER-45332. Work at UCM is supported by Consolider Ingenio CSD2009-00013 (IMAGINE), CAM S2009-MAT 1756 (PHAMA) and work at Twente is supported by the Foundation for Fundamental Research on Matter (FOM).

The Birth of String Theory

NASA Astrophysics Data System (ADS)

Cappelli, Andrea; Castellani, Elena; Colomo, Filippo; Di Vecchia, Paolo

2012-04-01

Part I. Overview: 1. Introduction and synopsis; 2. Rise and fall of the hadronic string G. Veneziano; 3. Gravity, unification, and the superstring J. H. Schwarz; 4. Early string theory as a challenging case study for philosophers E. Castellani; Part II. The Prehistory: The Analytic S-Matrix: 5. Introduction to Part II; 6. Particle theory in the sixties: from current algebra to the Veneziano amplitude M. Ademollo; 7. The path to the Veneziano model H. R. Rubinstein; 8. Two-component duality and strings P. G. O. Freund; 9. Note on the prehistory of string theory M. Gell-Mann; Part III. The Dual Resonance Model: 10. Introduction to Part III; 11. From the S-matrix to string theory P. Di Vecchia; 12. Reminiscence on the birth of string theory J. A. Shapiro; 13. Personal recollections D. Amati; 14. Early string theory at Fermilab and Rutgers L. Clavelli; 15. Dual amplitudes in higher dimensions: a personal view C. Lovelace; 16. Personal recollections on dual models R. Musto; 17. Remembering the 'supergroup' collaboration F. Nicodemi; 18. The '3-Reggeon vertex' S. Sciuto; Part IV. The String: 19. Introduction to Part IV; 20. From dual models to relativistic strings P. Goddard; 21. The first string theory: personal recollections L. Susskind; 22. The string picture of the Veneziano model H. B. Nielsen; 23. From the S-matrix to string theory Y. Nambu; 24. The analogue model for string amplitudes D. B. Fairlie; 25. Factorization in dual models and functional integration in string theory S. Mandelstam; 26. The hadronic origins of string theory R. C. Brower; Part V. Beyond the Bosonic String: 27. Introduction to Part V; 28. From dual fermion to superstring D. I. Olive; 29. Dual models with fermions: memoirs of an early string theorist P. Ramond; 30. Personal recollections A. Neveu; 31. Aspects of fermionic dual models E. Corrigan; 32. The dual quark models K. Bardakci and M. B. Halpern; 33. Remembering the dawn of relativistic strings J.-L. Gervais; 34. Early string theory in Cambridge: personal recollections C. Montonen; Part VI. The Superstring: 35. Introduction to Part VI; 36. Supersymmetry in string theory F. Gliozzi; 37. Gravity from strings: personal reminiscences of early developments T. Yoneya; 38. From the Nambu-Goto to the σ-model action L. Brink; 39. Locally supersymmetric action for superstring P. Di Vecchia; 40. Personal recollections E. Cremmer; 41. The scientific contributions of Joël Scherk J. H. Schwarz; Part VII. Preparing the String Renaissance: 42. Introduction to Part VII; 43. From strings to superstrings: a personal perspective M. B. Green; 44. Quarks, strings and beyond A. M. Polyakov; 45. The rise of the superstring theory A. Cappelli and F. Colomo; Appendices; Index.

Density Functional Theory Modeling of Ferrihydrite Nanoparticle Adsorption Behavior

NASA Astrophysics Data System (ADS)

Kubicki, J.

2016-12-01

Ferrihydrite is a critical substrate for adsorption of oxyanion species in the environment1. The nanoparticulate nature of ferrihydrite is inherent to its formation, and hence it has been called a "nano-mineral"2. The nano-scale size and unusual composition of ferrihydrite has made structural determination of this phase problematic. Michel et al.3 have proposed an atomic structure for ferrihydrite, but this model has been controversial4,5. Recent work has shown that the Michel et al.3 model structure may be reasonably accurate despite some deficiencies6-8. An alternative model has been proposed by Manceau9. This work utilizes density functional theory (DFT) calculations to model both the structure of ferrihydrite nanoparticles based on the Michel et al. 3 model as refined in Hiemstra8 and the modified akdalaite model of Manceau9. Adsorption energies of carbonate, phosphate, sulfate, chromate, arsenite and arsenate are calculated. Periodic projector-augmented planewave calculations were performed with the Vienna Ab-initio Simulation Package (VASP10) on an approximately 1.7 nm diameter Michel nanoparticle (Fe38O112H110) and on a 2 nm Manceau nanoparticle (Fe38O95H76). After energy minimization of the surface H and O atoms. The model will be used to assess the possible configurations of adsorbed oxyanions on the model nanoparticles. Brown G.E. Jr. and Calas G. (2012) Geochemical Perspectives, 1, 483-742. Hochella M.F. and Madden A.S. (2005) Elements, 1, 199-203. Michel, F.M., Ehm, L., Antao, S.M., Lee, P.L., Chupas, P.J., Liu, G., Strongin, D.R., Schoonen, M.A.A., Phillips, B.L., and Parise, J.B., 2007, Science, 316, 1726-1729. Rancourt, D.G., and Meunier, J.F., 2008, American Mineralogist, 93, 1412-1417. Manceau, A., 2011, American Mineralogist, 96, 521-533. Maillot, F., Morin, G., Wang, Y., Bonnin, D., Ildefonse, P., Chaneac, C., Calas, G., 2011, Geochimica et Cosmochimica Acta, 75, 2708-2720. Pinney, N., Kubicki, J.D., Middlemiss, D.S., Grey, C.P., and Morgan, D., 2009, Chemistry of Materials, 21, 5727-5742. Hiemstra T. (2013) Geochimica et Cosmochimica Acta, 105, 316-325. Manceau A. (2014) American Mineralogist, 99, 102-108. Kresse, G., and Furthmuller, J., 1996, Physical Review B, 54, 11169-11186.

Adler function and Bjorken polarized sum rule: Perturbation expansions in powers of the S U (Nc) conformal anomaly and studies of the conformal symmetry limit

NASA Astrophysics Data System (ADS)

Cvetič, Gorazd; Kataev, A. L.

2016-07-01

We consider a new form of analytical perturbation theory expansion in the massless S U (Nc) theory, for the nonsinglet part of the e+e--annihilation to hadrons Adler function Dn s and of the Bjorken sum rule of the polarized lepton-hadron deep-inelastic scattering Cns B j p, and demonstrate its validity at the O (αs4)-level at least. It is a two-fold series in powers of the conformal anomaly and of S U (Nc) coupling αs. Explicit expressions are obtained for the {β }-expanded perturbation coefficients at O (αs4) level in MS ¯ scheme, for both considered physical quantities. Comparisons of the terms in the {β }-expanded coefficients are made with the corresponding terms obtained by using extra gluino degrees of freedom, or skeleton-motivated expansion, or Rδ-scheme motivated expansion in the Principle of Maximal Conformality. Relations between terms of the {β }-expansion for the Dn s- and Cns B j p-functions, which follow from the conformal symmetry limit and its violation, are presented. The relevance to the possible new analyses of the experimental data for the Adler function and Bjorken sum rule is discussed.

On the Relative Stability of Cumulenone and Aldehyde Isomers: when we HEAT345(Q) Things UP

NASA Astrophysics Data System (ADS)

Lee, Kelvin; McCarthy, Michael C.; Stanton, John F.

2017-06-01

Isomers of H_2C_{2n+1}O are examples of complex organic molecules that are either known or proposed to exist in the interstellar medium. For the smallest of these chains (H_2C_3O) only two of three isomers are observed in space: propynal (HC(O)CCH) and cyclopropenone (c-C_3H_2O), while evidence for the remaining isomer propadienone (H_2C_3O) is currently lacking. Potentially, this behaviour may be rationalised by a thermodynamic argument: several studies have provided quantum chemical calculations in an effort to determine the relative thermodynamic stability between these three isomers. An early study by Radom, at the SCF/6-31G** level ranked HC(O)CCH as the thermodynamic minimum, followed by H_2C_3O, and c-C_3H_2O. The most recent determination by Karton and Talbi, using W2-F12 theory, places H_2C_3O as the lowest energy isomer; 2.5 kJ mol^{-1} lower than the HC(O)CCH form. In an attempt to resolve this long-standing ambiguity, we were motivated to provide high level calculations based on the HEAT protocol. In this talk, we will discuss the relative stability of H_2C_3O and H_2C_5O isomers, along with their sulfur analogues, as revealed by HEAT345(Q) theory.

Highly Accurate and Precise Infrared Transition Frequencies of the H_3^+ Cation

NASA Astrophysics Data System (ADS)

Perry, Adam J.; Markus, Charles R.; Hodges, James N.; Kocheril, G. Stephen; McCall, Benjamin J.

2016-06-01

Calculation of ab initio potential energy surfaces for molecules to high accuracy is only manageable for a handful of molecular systems. Among them is the simplest polyatomic molecule, the H_3^+ cation. In order to achieve a high degree of accuracy (<1 wn) corrections must be made to the to the traditional Born-Oppenheimer approximation that take into account not only adiabatic and non-adiabatic couplings, but quantum electrodynamic corrections as well. For the lowest rovibrational levels the agreement between theory and experiment is approaching 0.001 wn, whereas the agreement is on the order of 0.01 - 0.1 wn for higher levels which are closely rivaling the uncertainties on the experimental data. As method development for calculating these various corrections progresses it becomes necessary for the uncertainties on the experimental data to be improved in order to properly benchmark the calculations. Previously we have measured 20 rovibrational transitions of H_3^+ with MHz-level precision, all of which have arisen from low lying rotational levels. Here we present new measurements of rovibrational transitions arising from higher rotational and vibrational levels. These transitions not only allow for probing higher energies on the potential energy surface, but through the use of combination differences, will ultimately lead to prediction of the "forbidden" rotational transitions with MHz-level accuracy. L.G. Diniz, J.R. Mohallem, A. Alijah, M. Pavanello, L. Adamowicz, O.L. Polyansky, J. Tennyson Phys. Rev. A (2013), 88, 032506 O.L. Polyansky, A. Alijah, N.F. Zobov, I.I. Mizus, R.I. Ovsyannikov, J. Tennyson, L. Lodi, T. Szidarovszky, A.G. Császár Phil. Trans. R. Soc. A (2012), 370, 5014 J.N. Hodges, A.J. Perry, P.A. Jenkins II, B.M. Siller, B.J. McCall J. Chem. Phys. (2013), 139, 164201 A.J. Perry, J.N. Hodges, C.R. Markus, G.S. Kocheril, B.J. McCall J. Molec. Spectrosc. (2015), 317, 71-73.

H2O Nucleation Around Noble Metal Cations

NASA Astrophysics Data System (ADS)

Calaminici, Patrizia; Oropeza Alfaro, Pavel; Juarez Flores, Martin; Köster, Andreas; Beltran, Marcela; Ulises Reveles, J.; Khanna, Shiv N.

2008-03-01

First principle electronic structure calculations have been carried out to investigate the ground state geometry, electronic structure and binding energy of noble metal cations (H2O)n^+ clusters containing up to 10 H2O molecules. The calculations are performed with the density functional theory code deMon2k [1]. Due to the very flat potential energy surface of these systems special care to the numerical stability of energy and gradient calculation must be taken.Comparison of the results obtained with Cu^+, Ag^+ and Au^+ will be shown. This investigation provides insight into the structural arrangement of the water molecules around these metals and a microscopic understanding of the observed incremental binding energy in the case of the gold cation based on collision induced dissociation experiments. [1] A.M. Köster, P. Calaminici, M.E. Casida, R. Flores-Moreno, G. Geudtner, A. Goursot, T. Heine, A. Ipatov, F. Janetzko, J. Martin del Campo, S. Patchkovski, J.U. Reveles, A. Vela and D.R. Salahub, deMon2k, The deMon Developers, Cinvestav, 2006

Rotational cross sections and rate coefficients of aluminium monoxide AlO(X2Σ+) induced by its collision with He(1 S) at low temperature

NASA Astrophysics Data System (ADS)

Tchakoua, Théophile; Nkot Nkot, Pierre René; Fifen, Jean Jules; Nsangou, Mama; Motapon, Ousmanou

2018-06-01

We present the first potential energy surface (PES) for the AlO(X2Σ+)-He(1 S) van der Waals complex. This PES has been calculated at the RCCSD(T) level of theory. The mixed Gaussian/Exponential Extrapolation Scheme of complete basis set [CBS(D,T,Q)] was employed. The PES was fitted using global analytical method. This fitted PES was used subsequently in the close-coupling approach for the computation of the state-to-state collisional excitation cross sections of the fine-structure levels of the AlO-He complex. Collision energies were taken up to 2500 cm-1 and they yield after thermal averaging, state-to-state rate coefficients up to 300 K. The propensity rules between the lowest fine-structure levels were studied. These rules show, on one hand, a strong propensity in favour of odd ΔN transitions, and on the other hand, that cross sections and collisional rate coefficients for Δj = ΔN transitions are larger than those for Δj ≠ ΔN transitions.

Magnetic Superstructure and Metal-Insulator Transition in Mn-Substituted Sr3 Ru 2 O 7

NASA Astrophysics Data System (ADS)

Hossain, M. A.; Zhu, Z. H.; Bohnenbuck, B.; Chuang, Y.-D.; Yoshida, Y.; Hussain, Z.; Keimer, B.; Elfimov, I. S.; Sawatzky, G. A.; Damascelli, A.

2011-03-01

We present a temperature-dependent resonant elastic soft x-ray scattering (REXS) study of the metal-insulator transition in Sr 3 (Ru 1-x Mn x)2 O7 , performed at both Ru and Mn L -edges. Resonant magnetic superstructure reflections together with ab-initio density functional theory calculations identify the ground state as a spin checkerboard with blocks of 4 spins up and 4 spins down. Based on modelling of the REXS intensity from randomly distributed Mn impurities, we establish the inhomogeneous nature of the metal-insulator transition, with an effective percolation threshold corresponding to an anomalously low x ~ 0.05 Mn substitution. Perhaps more important, our results suggest that the same checkerboard instability might be present already in the parent compound Sr 3 Ru 2 O7 . In collaboration with: A.G. Cruz Gonzalez, J.D. Denlinger (Berkeley) I. Zegkinoglou, M.W. Haverkort (MPI) J. Geck, D.G. Hawthorn (UBC) R. Mathieu, Y. Tokura, S. Satow, H. Takagi (Tokyo) H.-H. Wu and C. Schussler-Langeheine (Cologne).

Chronicle of Higher Education. Volume 51, Number 7, October 8, 2004

ERIC Educational Resources Information Center

Chronicle of Higher Education, 2004

2004-01-01

"Chronicle of Higher Education" presents an abundant source of news and information for college and university faculty members and administrators. This October 8, 2004 issue of "Chronicle of Higher Education" includes the following articles: (1) "Game for Anything" (Ruggill, Judd Ethan; Neelakantan, Shailaja); (2)…

Nonlinear heating of ions by electron cyclotron frequency waves

NASA Astrophysics Data System (ADS)

Zestanakis, P. A.; Hizanidis, K.; Ram, A. K.; Kominis, Y.

2010-11-01

We study the nonlinear interaction of ions with electron cyclotron (EC) wave packets in a magnetized plasma. Previous studies have shown that such interactions with high frequency electrostatic lower hybrid waves can lead to coherent energization of ions. It requires the frequency bandwidth of the wave packet to be broader than the ion cyclotron frequency [1,2]. For the electromagnetic high frequency EC waves we have developed a more general theory, based on the Lie transform canonical perturbation method [3,4]. We apply the theory to the case of two overlapping EC beams. The wave frequency of each beam is assumed to be frequency modulated with a modulation bandwidth comparable to the ion cyclotron frequency. We present results for both X-mode and O-mode and illustrate the conditions for ion energization. [4pt] [1] D. Benisti, A. K. Ram, and A. Bers, Phys. Plasmas 5, 3224 (1998). [0pt] [2] A. K. Ram, A. Bers, and D. Benisti , J. Geophys. Res. 103, 9431 (1998). [0pt] [3] J.R. Cary and A.N. Kaufman, Phys. Fluids 24, 1238 (1981). [0pt] [4] R.L. Dewar, J. Phys A-Math. Gen 9, 2043 (1976).

Observations of D/H ratios in H2O, HCl, and HF on Venus and new DCl and DF line strengths

NASA Astrophysics Data System (ADS)

Krasnopolsky, V. A.; Belyaev, D. A.; Gordon, I. E.; Li, G.; Rothman, L. S.

2013-05-01

Intensities of the spectral lines in the fundamental bands of D35Cl and DF were calculated using the semi-empirical dipole moment functions derived from the most accurate and precise measurements of intensities of the ro-vibrational lines of H35Cl and HF. Values obtained in this way for the deuterated species are superior to any available measured or calculated data to date. Our study of the D/H ratios in H2O, HCl, and HF on Venus is based on spatially-resolved high-resolution spectroscopy using the CSHELL spectrograph at NASA IRTF. Search for DF on Venus using its R5 (1-0) line at 3024.054 cm-1 results in a DF mixing ratio of 0.23 ± 0.11 ppb that corresponds to (D/H)HF = 420 ± 200 times that in the Standard Mean Ocean Water (SMOW). H2O abundances on Venus were retrieved using lines at 3022.366 and 3025.761 cm-1 that were observed at an exceptionally low overhead telluric water abundance of 0.3 pr. mm. The measured H2O mixing ratios at 74 km vary insignificantly between 55°S and 55°N with a mean value of 3.2 ppm. When compared with simultaneous observations of HDO near 2722 cm-1, this results in (D/H)H2O = 95 ± 15 times SMOW. Reanalysis of the observation of the D35Cl R4 (1-0) line at 2141.540 cm-1 (Krasnopolsky, V.A. [2012b]. Icarus 219, 244-249) using the improved line strength and more thorough averaging of the spectra gives (D/H)HCl = 190 ± 50 times SMOW. The similarity of the measured (D/H)H2O = 95 ± 15 at 74 km with 120 ± 40 observed by De Bergh et al. (De Bergh, C., Bezard, B., Owen, T., Crisp, D., Maillard, J.P., Lutz, B.L. [1991]. Science 251, 547-549) below the clouds favors the constant (D/H)H2O from the surface to the mesosphere, in accord with the prediction by theory. D/H ≈ 100 removes a difference of a factor of 2 between H2O abundances in the observations by Krasnopolsky (Krasnopolsky, V.A. [2010b]. Icarus 209, 314-322) and the Venus Express nadir observations (Cottini, V., Ignatiev, N.I., Piccioni, G., Drossart, P., Grassi, D., Markiewicz, W.J. [2012]. Icarus 217, 561-569). Equivalent widths of the HDO and H2O lines are similar in our observations; therefore some errors cancel out in their ratios. Photochemistry of HCl in the mesosphere tends to enrich D in HCl and deplete it in H2O. This may be an explanation of the twofold difference between the observed D/H in HCl and H2O. An alternative explanation is based on (D/H)H2O ≈ 200 observed in the mesosphere by Bjoraker et al. (Bjoraker, G.L., Larson, H.P., Mumma, M.J., Timmermann, R., Montani, J.L. [1992]. Bull. Am. Astron. Soc. 24, 995) and Fedorova et al. (Fedorova, A. et al. J. Geophys. Res. 113, E00B22). This means an effective exchange of D between H2O and HCl and almost equal D/H in both species. However, this requires a twofold increase in D/H from the lower atmosphere to the mesosphere. This increase is not supported by theory; furthermore, condensation processes usually deplete D/H above the clouds. Photochemistry of HF has not been studied; it proceeds mostly in the lower thermosphere, and D/H in HF may be very different from that in H2O. Overall, the observational data on D/H in all hydrogen-bearing species on Venus are helpful to solve the problem of deuterium fractionation on Venus.

Ozone dissociation to oxygen affected by Criegee intermediate.

PubMed

Wei, Wen-Mei; Zheng, Ren-Hui; Pan, Yue-Li; Wu, Yun-Kai; Yang, Fan; Hong, Shi

2014-03-06

The detailed potential energy surfaces for the reactions of Criegee intermediate (CI, H2COO) and formaldehyde (H2CO) with ozone (O3) have been investigated at the CCSD(T)/aug-cc-pVDZ//B3LYP/6-311++G(2d,2p) level of theory, respectively. New alternative reaction mechanisms, to the one previously proposed (J. Phys. Chem. Lett. 2013, 4, 2525) have been found. The lower barrier of the new mechanism shows that it is easy for H2COO + O3 to dissociate to formaldehyde and oxygen. For the reactions of H2CO with O3 to produce H2COO and O2, we find relatively high energy barriers, which makes the ozone dissociation to oxygen unlikely to be catalyzed by CI.

Ring-polymer instanton theory of electron transfer in the nonadiabatic limit

DOE Office of Scientific and Technical Information (OSTI.GOV)

Richardson, Jeremy O., E-mail: jeremy.richardson@fau.de

We take the golden-rule instanton method derived in the previous paper [J. O. Richardson, R. Bauer, and M. Thoss, J. Chem. Phys. 143, 134115 (2015)] and reformulate it using a ring-polymer instanton approach. This gives equations which can be used to compute the rates of electron-transfer reactions in the nonadiabatic (golden-rule) limit numerically within a semiclassical approximation. The multidimensional ring-polymer instanton trajectories are obtained efficiently by minimization of the action. In this form, comparison with Wolynes’ quantum instanton method [P. G. Wolynes, J. Chem. Phys. 87, 6559 (1987)] is possible and we show that our semiclassical approach is the steepest-descentmore » limit of this method. We discuss advantages and disadvantages of both methods and give examples of where the new approach is more accurate.« less

Information Requirements for the VIMS (Vehicle Integrated Management System).

DTIC Science & Technology

1983-09-01

flj the decision setting and the...rl 4-1 -o to SH 0 en X r4 4J <D +J (U 4-1 3 s <u 3 a) r-\\ X 0 U H Jo (0 T3 (Ö TD <tf 0 +J c X i. 1 tt a C" rtJ rH XI x; X CO (0 Cn -4-1 i...tr •H CO en (0 CO •H <u rH O •H a CU > CU x: +j Ä O •H JC O 4J c o •P 4J td N •H C (TJ Oi P o P O CU CT> CO CO

Photochemical reduction of UO(2)(2+) in the presence of alcohol studied by density functional theory calculations.

PubMed

Tsushima, Satoru

2009-06-01

A well-known photochemical process of U(VI)O(2)(2+) reduction to U(V)O(2)(+) in the presence of alcohols was studied by density functional theory (DFT) calculations. It was found that the first process which takes place is a photoexcitation of the ground-state UO(2)(2+) to the triplet excited state (*UO(2)(2+)) followed by a significant shortening of the *UO(2)(2+)-to-alcohol O(ax)-H distance. A charge transfer from *UO(2)(2+) to alcohol and hydrogen abstraction takes place in the following step. Consequently, U(VI)O(2)(2+) gets reduced to U(V)O(OH)(2+). The photochemical byproduct RCHOH acts further as a reducing agent toward UO(2)(2+) to yield UO(2)(+) and RCHO (aldehyde). Only a combination of these two reactions can explain a high quantum yield of this reaction. In the absence of alcohol, the lowest-lying triplet state exhibits a different character, and photoreduction is unlikely to take place via the same mechanism. The present results agree well with recent experimental finding [J. Am. Chem. Soc. 2006, 128, 14024] and supports the idea that the O(ax)-H linkage between UO(2)(2+) and the solvent molecule is the key to the photochemical reduction process.

Proceedings of IEEE International Symposium on Information Theory Held in San Antonio, Texas on January 17 - 22, 1993

DTIC Science & Technology

1993-01-22

elementary con- index p must have memory m > i. We also show that a syndrome stituents of the state group -2k, called " granules ." The controller former...0. dual granules p-1 A syndrome map f: GZ -. GZ//C for a group code C may be Em, - ® H rli,i+j) constructed by setting f(g) gC for g E GZ, where the...syndrome ,=o i4Ejh-jl,& set S is the set GCZ//C of left cosets of C in G7 and the "identity" such that the value of a granule r1ij+j) depends only on

Results of Field Survey to Evaluate an Experimental Set of Officer Duty Modules

DTIC Science & Technology

1974-01-01

s. -3 </. — ■A Ci o ». ^ < v. h c c ■/. t. C o c n G U 0 i/. x-i fc . c ■^ 1 tfl 1. .. r; ^ 4^ < *-» -^ »J tfi...J fc . "J (A m* o (1 «1 13 M U ’." s IRI LJ li 1: * -£ O «4 •- i; -j a. 1 ŗ D c IA • I "C-S b £ O fc O -I...O 3 M M O — IC. ^. fc .— .. C > -.. >- .’ o c: r— 3 ■ V 5; a _J I ■ ■ e I’ 7 i- o 1 ^ fl «J • g r rf n r c H ♦^ e 0

The ROSCOE Manual. Volume 2-1. Sample Case.

DTIC Science & Technology

1980-03-01

X X — !*• » X X r*- ro H •1 ^ X IN UJ ** "O r Jul%9 c a 2 O J M X UJ .. 3 U — CO PH 4 X 3C t- L3 u • • 1C U. U3 H tD UJ UJ a...3 •-ooaooao-n »-030300030331 »-oooooooooox» »-00 3303000am i-a a 3 x •- ua 1-0 tO •- L3 2 •-• -3 ^ IU Q JaJ J...O C3 nuuv) tD CO CD 2 IftJ UJ •- I J J J M Iß Ifl li. WCJUCO o o (BfDIDZiiituHlO • • Z CO x 3 OCM

Vertex operator algebras of Argyres-Douglas theories from M5-branes

NASA Astrophysics Data System (ADS)

Song, Jaewon; Xie, Dan; Yan, Wenbin

2017-12-01

We study aspects of the vertex operator algebra (VOA) corresponding to Argyres-Douglas (AD) theories engineered using the 6d N=(2, 0) theory of type J on a punctured sphere. We denote the AD theories as ( J b [ k], Y), where J b [ k] and Y represent an irregular and a regular singularity respectively. We restrict to the `minimal' case where J b [ k] has no associated mass parameters, and the theory does not admit any exactly marginal deformations. The VOA corresponding to the AD theory is conjectured to be the W-algebra W^{k_{2d}}(J, Y ) , where {k}_{2d}=-h+b/b+k with h being the dual Coxeter number of J. We verify this conjecture by showing that the Schur index of the AD theory is identical to the vacuum character of the corresponding VOA, and the Hall-Littlewood index computes the Hilbert series of the Higgs branch. We also find that the Schur and Hall-Littlewood index for the AD theory can be written in a simple closed form for b = h. We also test the conjecture that the associated variety of such VOA is identical to the Higgs branch. The M5-brane construction of these theories and the corresponding TQFT structure of the index play a crucial role in our computations.

Modal Theory of Transverse Acoustic Coherence in Shallow Oceans

DTIC Science & Technology

2012-09-28

J. Ocean. Eng. 24(3), 333–345 (1999). 54. J. F. Lynch, G. Jin, R. Pawlowicz, D. Ray, A. J. Plueddenmann, C.-S. Chiu, J. H. Miller, R. H. Bourke , A. R...Theory and experiment,” J. Acoust. Soc. Am. 99(2), 803–821 (1996). 55. A. R. Parsons, R. H. Bourke , R. D. Muench, C.-S. Chiu, J. F. Lynch, J. H. Miller

Communication: Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface.

PubMed

Wang, Yimin; Bowman, Joel M; Huang, Xinchuan

2010-09-21

We report the properties of two novel transition states of the bimolecular hydrogen exchange reaction in the water dimer, based on an ab initio water dimer potential [A. Shank et al., J. Chem. Phys. 130, 144314 (2009)]. The realism of the two transition states is assessed by comparing structures, energies, and harmonic frequencies obtained from the potential energy surface and new high-level ab initio calculations. The rate constant for the exchange is obtained using conventional transition state theory with a tunneling correction. We employ a one-dimensional approach for the tunneling calculations using a relaxed potential from the full-dimensional potential in the imaginary-frequency normal mode of the saddle point, Q(im). The accuracy of this one-dimensional approach has been shown for the ground-state tunneling splittings for H and D-transfer in malonaldehyde and for the D+H(2) reaction [Y. Wang and J. M. Bowman, J. Chem. Phys. 129, 121103 (2008)]. This approach is applied to calculate the rate constant for the H(2)O+H(2)O exchange and also for H(2)O+D(2)O→2HOD. The local zero-point energy is also obtained using diffusion Monte Carlo calculations in the space of real-frequency-saddle-point normal modes, as a function of Q(im).

The Joint Staff/J-5 and A-AF CLIC (Center for Low Intensity Conflict) Planning and Policy in Low Intensity Conflict Conference held in Hampton, Virginia on 13-15 December 1988

DTIC Science & Technology

1988-12-15

DA -25> A zz Mi ~ ~ c 0- .I 0...o . fi jO 5 - W U) :: - 4~ ~ -j :.j Oa cc WLJ~ WI 0mZ, Z j CL ZW ~z~ U)L W- I -J W Cc LL, -’ P L 14 C c (A0 WU oI PA-3c5 .c U. 0 owJ o CC N CC z 0 0...0l 0 >- < FL 020 Cl) CLc Zo Co -J 0. C/ z (L 0. -0 ON- CCl) w UoO .j (DO. 0 O * 0 0- 0 a w DA -) z ww I- 0 0 W :)w >.E LUIz 0 1- am 0 0 LC L L.:D 01%

Symmetry in the Generalized Rotor Model for Extremely Floppy Molecules

NASA Astrophysics Data System (ADS)

Schmiedt, Hanno; Jensen, Per; Schlemmer, Stephan

2016-06-01

Protonated methane CH_5^+ is unique: It is an extremely fluxional molecule. All attempts to assign quantum numbers to the high-resolution transitions obtained over the last 20 years have failed because molecular rotation and vibration cannot be separated in the conventional way. The first step towards a theoretical description is to include internal rotational degrees of freedom into the overall ones, which can be used to formulate a fundamentally new zero order approximation for the (now) generalized rotational states and energies. Predictions from this simple five-dimensional rotor model compare very favorably with the combination differences of protonated methane found in recent low temperature experiments. This talk will focus on symmetry aspects and implications of permutation symmetry for the generalized rotational states. Furthermore, refinements of the theory will be discussed, ranging from the generalization to even higher-dimensional rotors to explicit symmetry breaking and corresponding energy splittings. The latter includes the link to well-known theories of internal rotation dynamics and will show the general validity of the presented theory. Schmiedt, H., et al.; J. Chem. Phys. 143 (15), 154302 (2015) Wodraszka, R. et al.; J. Phys. Chem. Lett. 6, 4229-4232 (2015) Asvany, O. et al.; Science, 347, (6228), 1346-1349 (2015)

Molecular Spectroscopy by Ab Initio Methods

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Partridge, Harry; Arnold, James O. (Technical Monitor)

1994-01-01

Due to recent advances in methods and computers, the accuracy of ab calculations has reached a point where these methods can be used to provide accurate spectroscopic constants for small molecules; this will be illustrated with several examples. We will show how ab initio calculations where used to identify the Hermann infrared system in N2 and two band systems in CO. The identification of all three of these band systems relied on very accurate calculations of quintet states. The analysis of the infrared spectra of cool stars requires knowledge of the intensity of vibrational transitions in SiO for high nu and J levels. While experiment can supply very accurate dipole moments for nu = 0 to 3, this is insufficient to construct a global dipole moment function. We show how theory, combined by the experiment, can be used to generate the line intensities up to nu = 40 and J = 250. The spectroscopy of transition metal containing systems is very difficult for both theory and experiment. We will discuss the identification of the ground state of Ti2 and the spectroscopy of AlCu as examples of how theory can contribute to the understanding of these complex systems.

Multiple positive solutions for a class of integral inclusions

NASA Astrophysics Data System (ADS)

Hong, Shihuang

2008-04-01

This paper deals with sufficient conditions for the existence of at least two positive solutions for a class of integral inclusions arising in the traffic theory. To show our main results, we apply a norm-type expansion and compression fixed point theorem for multivalued map due to Agarwal and O'Regan [A note on the existence of multiple fixed points for multivalued maps with applications, J. Differential Equation 160 (2000) 389-403].

Proceedings of the Annual Meeting of the Association for Education in Journalism and Mass Communication (75th, Montreal, Quebec, Canada, August 5-8, 1992). Part VIII: Mass Media Effects.

ERIC Educational Resources Information Center

Association for Education in Journalism and Mass Communication.

The Mass Media Effects section of the proceedings contains the following eight papers: "The Spiral of Static: A Multivariate Analysis of a Public Opinion Theory Applied to Perception of Radio Station Popularity" (Terry Wedel and Tony Rimmer); "More Than Just Talk: Uses, Gratifications and the Telephone" (Garrett J. O'Keefe and…

Propagation of Polarization Modulated Beams Through a Turbulent Atmosphere

DTIC Science & Technology

2014-11-24

Clifford Algebra to Geometric Calculus , Reidel, 1984. Hirschfelder, J.O., Curtiss, C.F. & Bird, R.B., Molecular Theory of Gases and Liquids, Wiley, 1954...are made explicit in a Poincaré sphere and geometric (Clifford) algebra representation. Section 5.0 of this report provides the evidence supporting...MEDIA 4.0 LABORATORY TEST CONFIGURATIONS 5.0 TEST RESULTS 5.1 DATA ANALYSIS METHODS 5.2 DATA ANALYSIS 6.0 GEOMETRIC ALGEBRA 6.1 INTRODUCTION

An Analytical Methodology for Predicting Repair Time Distributions of Advanced Technology Aircraft.

DTIC Science & Technology

1985-12-01

1984. 3. Barlow, Richard E. "Mathematical Theory of Reliabilitys A Historical Perspective." ZEEE Transactions on Reliability, 33. 16-19 (April 1984...Technology (AU), Wright-Patterson AFB OH, March 1971. 11. Coppola, Anthony. "Reliability Engineering of J- , Electronic Equipment," ZEEE Transactions on...1982. 64. Woodruff, Brian W. at al. "Modified Goodness-o-Fit Tests for Gamma Distributions with Unknown Location and Scale Parameters," ZEEE

Exploring the free energy surface using ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Samanta, Amit; Morales, Miguel A.; Schwegler, Eric

2016-04-01

Efficient exploration of configuration space and identification of metastable structures in condensed phase systems are challenging from both computational and algorithmic perspectives. In this regard, schemes that utilize a set of pre-defined order parameters to sample the relevant parts of the configuration space [L. Maragliano and E. Vanden-Eijnden, Chem. Phys. Lett. 426, 168 (2006); J. B. Abrams and M. E. Tuckerman, J. Phys. Chem. B 112, 15742 (2008)] have proved useful. Here, we demonstrate how these order-parameter aided temperature accelerated sampling schemes can be used within the Born-Oppenheimer and the Car-Parrinello frameworks of ab initio molecular dynamics to efficiently and systematically explore free energy surfaces, and search for metastable states and reaction pathways. We have used these methods to identify the metastable structures and reaction pathways in SiO2 and Ti. In addition, we have used the string method [W. E, W. Ren, and E. Vanden-Eijnden, Phys. Rev. B 66, 052301 (2002); L. Maragliano et al., J. Chem. Phys. 125, 024106 (2006)] within the density functional theory to study the melting pathways in the high pressure cotunnite phase of SiO2 and the hexagonal closed packed to face centered cubic phase transition in Ti.

Mixed quantum/classical theory for inelastic scattering of asymmetric-top-rotor + atom in the body-fixed reference frame and application to the H₂O + He system.

PubMed

Semenov, Alexander; Dubernet, Marie-Lise; Babikov, Dmitri

2014-09-21

The mixed quantum/classical theory (MQCT) for inelastic molecule-atom scattering developed recently [A. Semenov and D. Babikov, J. Chem. Phys. 139, 174108 (2013)] is extended to treat a general case of an asymmetric-top-rotor molecule in the body-fixed reference frame. This complements a similar theory formulated in the space-fixed reference-frame [M. Ivanov, M.-L. Dubernet, and D. Babikov, J. Chem. Phys. 140, 134301 (2014)]. Here, the goal was to develop an approximate computationally affordable treatment of the rotationally inelastic scattering and apply it to H2O + He. We found that MQCT is somewhat less accurate at lower scattering energies. For example, below E = 1000 cm(-1) the typical errors in the values of inelastic scattering cross sections are on the order of 10%. However, at higher scattering energies MQCT method appears to be rather accurate. Thus, at scattering energies above 2000 cm(-1) the errors are consistently in the range of 1%-2%, which is basically our convergence criterion with respect to the number of trajectories. At these conditions our MQCT method remains computationally affordable. We found that computational cost of the fully-coupled MQCT calculations scales as n(2), where n is the number of channels. This is more favorable than the full-quantum inelastic scattering calculations that scale as n(3). Our conclusion is that for complex systems (heavy collision partners with many internal states) and at higher scattering energies MQCT may offer significant computational advantages.

Nitrogen Trifluoride (NF3) Oxidizer Systems Design Criteria

DTIC Science & Technology

1977-12-01

CM >rocncnf^r^. roenrs, CM CM C\\J c QJ c a» c cu .» TD cu -ü a; T) ra (i> ra 4) ra cu ex 3: cx a a 3 «* "et tr ^ -^ -* ^j- .j...t3 4* TD OJ TJ iaire<urea> re4ire4irea) ♦J -o 4-> -a 4-> -ü C 41 C 4> C 4) 4i T) 0) r» 4» "Ü *.’*-’*.■ +* -O +J X! *-> X> C C...T *j m ■* m p"» ^ 3gd p a ■*-* T3 +J "D -^ TT Oi "O 01 TD Q) 1* in 0. 3 a- 3 a. :* 3 ^ >— p- t rn n ci o> r *-J "O *-> "D *-* c O) c 0

An Alternative Approach for Nonlinear Latent Variable Models

ERIC Educational Resources Information Center

Mooijaart, Ab; Bentler, Peter M.

2010-01-01

In the last decades there has been an increasing interest in nonlinear latent variable models. Since the seminal paper of Kenny and Judd, several methods have been proposed for dealing with these kinds of models. This article introduces an alternative approach. The methodology involves fitting some third-order moments in addition to the means and…

Irrigation and cultivar effects in no-till, cover crop, and conventional tillage systems in Arkansas Cotton.

USDA-ARS?s Scientific Manuscript database

This field experiment was conducted in association with a long term tillage study established in fall 2007 at the Judd Hill Foundation Research Farm in Northeast Arkansas to assess agronomic and environmental impacts of conservation tillage systems. In component studies in 2016 we evaluated performa...

Focus: Film in the English and Language Arts Classroom.

ERIC Educational Resources Information Center

Mullican, James S., Ed.

1976-01-01

The articles collected in this issue are devoted to the topic of film in the English and language arts classroom. Titles include "Film Study: Some Problems and Approaches" (Judd Chesler), "The New Basic Skill: Film" (Harold M. Foster), "Caveat Viewer: Developing Viewing Perceptions" (Edward S. Dermon), "Shreds and Patches: Improvised Textbook"…

Peripheral absolute threshold spectral sensitivity in retinitis pigmentosa.

PubMed Central

Massof, R W; Johnson, M A; Finkelstein, D

1981-01-01

Dark-adapted spectral sensitivities were measured in the peripheral retinas of 38 patients diagnosed as having typical retinitis pigmentosa (RP) and in 3 normal volunteers. The patients included those having autosomal dominant and autosomal recessive inheritance patterns. Results were analysed by comparisons with the CIE standard scotopic spectral visibility function and with Judd's modification of the photopic spectral visibility function, with consideration of contributions from changes in spectral transmission of preretinal media. The data show 3 general patterns. One group of patients had absolute threshold spectral sensitivities that were fit by Judd's photopic visibility curve. Absolute threshold spectral sensitivities for a second group of patients were fit by a normal scotopic spectral visibility curve. The third group of patients had absolute threshold spectral sensitivities that were fit by a combination of scotopic and photopic spectral visibility curves. The autosomal dominant and autosomal recessive modes of inheritance were represented in each group of patients. These data indicate that RP patients have normal rod and/or cone spectral sensitivities, and support the subclassification of patients described previously by Massof and Finkelstein. PMID:7459312

Workshop on Hydrogen Storage and Generation for Medium-Power and -Energy Applications

DTIC Science & Technology

1998-02-01

Vukovic , and B. E. Conway, J . Phys. Chem., 81, 2271(1977). [10].V. Lakshminarayanna, R...d O >ri O 1 O CM Ö CM O O +1 O O O 1 OO O O CO 0 Ö CO O ö s CO • 3 >-. BO _o ■3 c j = 0 i i ■c 3 8 1 09 Is... J ’o e < * g «-• s -.2 If CO «9 3 J3 E "c to U 𔃽 ’S o S es O ,<D c . 8^. 5 3 OS 3 60 - p v> 30 ŗ 8

Evidence for Diverging Barriers in the Disordered Vortex Solid in the (K,Ba)BiO3 Superconducting Oxide

NASA Astrophysics Data System (ADS)

Joumard, I.; Klein, T.; Marcus, J.

2001-10-01

Vortex dynamics has been investigated in the cubic (K,Ba)BiO 3 superconductor using ac susceptibility measurements on a large frequency range (0.03 Hz<ω<60 kHz). Power law diverging barriers have been obtained on both sides of the order-disorder transition line. The μ exponent remains close to 5/2 (elastic creep value) in some part of the disordered phase and finally decreases at high temperature and/or high field, in good agreement with the recent plastic collective creep theory [J. Kierfeld, H. Nordborg, and V. M. Vinokur, Phys. Rev. Lett., 85, 4948 (2000)].

Integrated Decision, Estimation and Communication Theories

DTIC Science & Technology

1993-08-26

requirements for Maen Sy ,~ va X2m4,no. July 1966. achieving the same performance level with random consultation. (7) J. D. Paputsyamo and M. Albans. "A...Fiite18:Rte ig P Operau,, Chraeresol.smic. Gunoise $nois SY - 30 dB. 3 seaa o $P0 USo.91611. n0U mI o4 V fUO l -4* Sq ••••. i i ill l i l l .l i i- i...aso 10 increased frMe 0.0%. thsat it was wheathde same nabe condtdions wase uased. to 123M0. The effect of the imaa condidbtion is currently

Theory of incommensurate magnetic correlations across the insulator-superconductor transition of underdoped La2-xSrxCuO4.

PubMed

Sushkov, Oleg P; Kotov, Valeri N

2005-03-11

The main feature in the elastic neutron scattering of La2-xSrxCuO4 is the existence of incommensurate peaks with positions that jump from 45 degrees to 0 degrees at 5% doping. We show that the spiral state of the t-t(')-t('')-J model with realistic parameters describes these data perfectly. We explain why in the insulator the peak is at 45 degrees while it switches to 0 degrees precisely at the insulator-metal transition. The calculated positions of the peaks are in agreement with the data in both phases.

Evidence for diverging barriers in the disordered vortex solid in the (K,Ba)BiO(3) superconducting oxide.

PubMed

Joumard, I; Klein, T; Marcus, J

2001-10-15

Vortex dynamics has been investigated in the cubic (K,Ba)BiO (3) superconductor using ac susceptibility measurements on a large frequency range (0.03 Hz

A Survey of the Air Facilities Available to Support a Rapidly Deploying Force from the CONUS to NATO

DTIC Science & Technology

1975-06-06

jaj o ►d P ET ff ffl F a td P c+ M >Ä t: co o CO CL t-J M...p> >» Hfl O O O fe o o o N O "T) td o o H, O 2 4 ro txl tb -o oo o o o o o O *i p ^j ^j ^ •fl •id ^1 o o o o o O hl ^ •i...O td >< o •I - o a • o rt- c CO c+ (D C c+ CD Q M ’d o 5 CD H C3 M •d (D "J (;) O <D (M * ^ O P3 • h m p. g

Terminal Area Forecasts, FY 1993-2005

DTIC Science & Technology

1993-07-01

0 td U) ~ 4-) 4.J.4 0 J~ :s 0- -"C4 4o U ).4CO ) 0 u *Wý44 o 41C kdQ(n v 00 UrC~ 4) -4 0 M 0~ 4j > (D M kca 41 Ř b bO CA -A~ ..O 0 .0 Cd~ bl ~ - k...o tD ~ Hr- Nr,- `4v oH f n% oM 0( ON %D ~H w H LnODH (1 O O D DO ODG OD 00 OhOh(T ma % m %0 HC4.Ch h %Ch( i % )d% HN 4J H 1-0 %D- O M (NWN DU VO D...I ~ J)I C1 F "H OD ,- V 1 D ( -r r -4 Ch’. ON 00 -4 c,4 mu) n( (n A;1 m tD b r-4 rJ’q~~ I Nr-W L o 0 ( O HM N~ - I- IV N- M M O ’ rI % NN . OD U NCh0

Self-diffusion of Si and O in diopside-anorthite melt at high pressures

NASA Astrophysics Data System (ADS)

Tinker, David; Lesher, Charles E.; Hutcheon, Ian D.

2003-01-01

Self-diffusion coefficients for Si and O in Di 58An 42 liquid were measured from 1 to 4 GPa and temperatures from 1510 to 1764°C. Glass starting powders enriched in 18O and 28Si were mated to isotopically normal glass powders to form simple diffusion couples, and self-diffusion experiments were conducted in the piston cylinder device (1 and 2 GPa) and in the multianvil apparatus (3.5 and 4 GPa). Profiles of 18O/ 16O and 29,30Si/ 28Si were measured using secondary ion mass spectrometry. Self-diffusion coefficients for O (D(O)) are slightly greater than self-diffusion coefficients for Si (D(Si)) and are often the same within error. For example, D(O) = 4.20 ± 0.42 × 10 -11 m 2/s and D(Si) = 3.65 ± 0.37 × 10 -11 m 2/s at 1 GPa and 1662°C. Activation energies for self-diffusion are 215 ± 13 kJ/mol for O and 227 ± 13 kJ/mol for Si. Activation volumes for self-diffusion are -2.1 ± 0.4 cm 3/mol and -2.3 ± 0.4 cm 3/mol for O and Si, respectively. The similar self-diffusion coefficients for Si and O, similar activation energies, and small, negative activation volumes are consistent with Si and O transport by a cooperative diffusion mechanism, most likely involving the formation and disassociation of a high-coordinated intermediate species. The small absolute magnitudes of the activation volumes imply that Di 58An 42 liquid is close to a transition from negative to positive activation volume, and Adam-Gibbs theory suggests that this transition is linked to the existence of a critical fraction (˜0.6) of bridging oxygen.

Bounds for OPE coefficients on the Regge trajectory

NASA Astrophysics Data System (ADS)

Costa, Miguel S.; Hansen, Tobias; Penedones, João

2017-10-01

We consider the Regge limit of the CFT correlation functions < JJOO> and < TTOO>, where J is a vector current, T is the stress tensor and O is some scalar operator. These correlation functions are related by a type of Fourier transform to the AdS phase shift of the dual 2-to-2 scattering process. AdS unitarity was conjectured some time ago to be positivity of the imaginary part of this bulk phase shift. This condition was recently proved using purely CFT arguments. For large N CFTs we further expand on these ideas, by considering the phase shift in the Regge limit, which is dominated by the leading Regge pole with spin j( ν), where ν is a spectral parameter. We compute the phase shift as a function of the bulk impact parameter, and then use AdS unitarity to impose bounds on the analytically continued OPE coefficients {C}_JJ}j(ν )} and C TTj(ν) that describe the coupling to the leading Regge trajectory of the current J and stress tensor T. AdS unitarity implies that the OPE coefficients associated to non-minimal couplings of the bulk theory vanish at the intercept value ν = 0, for any CFT. Focusing on the case of large gap theories, this result can be used to show that the physical OPE coefficients {C}_{JJT and C TTT , associated to non-minimal bulk couplings, scale with the gap Δ g as Δ g - 2 or Δ g - 4 . Also, looking directly at the unitarity condition imposed at the OPE coefficients {C_JJT and C TTT results precisely in the known conformal collider bounds, giving a new CFT derivation of these bounds. We finish with remarks on finite N theories and show directly in the CFT that the spin function j( ν) is convex, extending this property to the continuation to complex spin.

Rotational relaxation of AlO+(1Σ+) in collision with He

NASA Astrophysics Data System (ADS)

Denis-Alpizar, O.; Trabelsi, T.; Hochlaf, M.; Stoecklin, T.

2018-03-01

The rate coefficients for the rotational de-excitation of AlO+ by collisions with He are determined. The possible production mechanisms of the AlO+ ion in both diffuse and dense molecular clouds are first discussed. A set of ab initio interaction energies is computed at the CCSD(T)-F12 level of theory, and a three-dimensional analytical model of the potential energy surface is obtained using a linear combination of reproducing kernel Hilbert space polynomials together with an analytical long range potential. The nuclear spin free close-coupling equations are solved and the de-excitation rotational rate coefficients for the lower 15 rotational states of AlO+ are reported. A propensity rule to favour Δj = -1 transitions is obtained while the hyperfine resolved state-to-state rate coefficients are also discussed.

How Correlated is the FeSe /SrTiO3 System?

NASA Astrophysics Data System (ADS)

Mandal, Subhasish; Zhang, Peng; Ismail-Beigi, Sohrab; Haule, K.

2017-08-01

Recent observation of ˜10 times higher critical temperature in a FeSe monolayer compared with its bulk phase has drawn a great deal of attention because the electronic structure in the monolayer phase appears to be different than bulk FeSe. Using a combination of density functional theory and dynamical mean field theory, we find electronic correlations have important effects on the predicted atomic-scale geometry and the electronic structure of the monolayer FeSe on SrTiO3 . The electronic correlations are dominantly controlled by the Se-Fe-Se angle either in the bulk phase or the monolayer phase. But the angle sensitivity increases and the orbital differentiation decreases in the monolayer phase compared to the bulk phase. The correlations are more dependent on Hund's J than Hubbard U . The observed orbital selective incoherence to coherence crossover with temperature confirms the Hund's metallic nature of the monolayer FeSe. We also find electron doping by oxygen vacancies in SrTiO3 increases the correlation strength, especially in the dx y orbital by reducing the Se-Fe-Se angle.

Brief Strategic Family Therapy: An Intervention to Reduce Adolescent Risk Behavior

PubMed Central

Szapocznik, José; Schwartz, Seth J.; Muir, Joan A.; Brown, C. Hendricks

2013-01-01

This article reviews the brief strategic family therapy (BSFT; J. Szapocznik, M. A. Scopetta, & O. E. King, 1978, The effect and degree of treatment comprehensiveness with a Latino drug abusing population. In D. E. Smith, S. M. Anderson, M. Burton, N. Gotlieb, W. Harvey, & T. Chung, Eds, A multicultural view of drug abuse, pp. 563–573, Cambridge, MA: G. K. Hall & J. Szapocznik, M. A. Scopetta, & O. E. King, 1978, Theory and practice in matching treatment to the special characteristics and problems of Cuban immigrants, Journal of Community Psychology, 6, 112–122.) approach to treating adolescent drug abuse and related problem behaviors. The treatment intervention is reviewed, including specialized features such as engagement of difficult families. Empirical evidence supporting the BSFT approach is presented. We then illustrate ways in which clinicians can use the model with troubled families whose adolescents may be at risk for drug use and HIV. Finally, future directions for BSFT research are described. PMID:23936750

Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units.

PubMed

Maurer, S A; Kussmann, J; Ochsenfeld, C

2014-08-07

We present a low-prefactor, cubically scaling scaled-opposite-spin second-order Møller-Plesset perturbation theory (SOS-MP2) method which is highly suitable for massively parallel architectures like graphics processing units (GPU). The scaling is reduced from O(N⁵) to O(N³) by a reformulation of the MP2-expression in the atomic orbital basis via Laplace transformation and the resolution-of-the-identity (RI) approximation of the integrals in combination with efficient sparse algebra for the 3-center integral transformation. In contrast to previous works that employ GPUs for post Hartree-Fock calculations, we do not simply employ GPU-based linear algebra libraries to accelerate the conventional algorithm. Instead, our reformulation allows to replace the rate-determining contraction step with a modified J-engine algorithm, that has been proven to be highly efficient on GPUs. Thus, our SOS-MP2 scheme enables us to treat large molecular systems in an accurate and efficient manner on a single GPU-server.

Transport Properties of Earth's Core

NASA Astrophysics Data System (ADS)

Cohen, R. E.; Zhang, P.; Xu, J.

2016-12-01

One of the most important parameters governing the original heat that drives all processes in the Earth is the thermal conductivity of Earth's core. Heat is transferred through the core by convection and conduction, and the convective component provides energy to drive the geodynamo. Sha and Cohen (2011) found that the electrical conductivity of solid hcp-iron was much higher than had been assumed by geophysicists, based on electronic structure computations for electron-phonon scattering (e-p) within density functional theory [1]. Thermal conductivity is related to electrical conductivity through the empirical Wiedmann-Franz law of 1853 [2]. Pozzo et al. [3] found that the high electrical conductivity of liquid iron alloys was too high for conventional dynamo models to work—there simply is not enough energy, so O'Rourke and Stevenson proposed a model driven by participation of Mg from the core [4], supported by recent experients [5]. Recent measurements by Ohta et al. show even lower resistivities than predicted by DFT e-p, and invoked a saturation model to account for this, [6] whereas, Konopkova et al. found thermal conductivities consistent with earlier geophysical estimates. [7] We are using first-principles methods, including dynamical mean field theory for electron-electron scattering, and highly converged e-p computations, and find evidence for strong anisotropy in solid hcp-Fe that may help explain some experimental results. The current status of the field will be discussed along with our recent results. This work is supported by the ERC Advanced grant ToMCaT, the NSF, and the Carnegie Institution for Science.[1] X. Sha and R. E. Cohen, J.Phys.: Condens.Matter 23, 075401 (2011).[2] R. Franz and G. Wiedemann, Annalen Physik 165, 497 (1853).[3] M. Pozzo, C. Davies, D. Gubbins, and D. Alfe, Nature 485, 355 (2012).[4] J. G. O'Rourke and D. J. Stevenson, Nature 529, 387 (2016).[5] J. Badro, J. Siebert, and F. Nimmo, Nature (2016).[6] K. Ohta, Y. Kuwayama, K. Hirose, K. Shimizu, and Y. Ohishi, Nature 534, 95 (2016).[7] Z. Konopkova, R. S. McWilliams, N. Gomez-Perez, and A. F. Goncharov, Nature 534, 99 (2016).

Faster Parameterized Algorithms for Minor Containment

NASA Astrophysics Data System (ADS)

Adler, Isolde; Dorn, Frederic; Fomin, Fedor V.; Sau, Ignasi; Thilikos, Dimitrios M.

The theory of Graph Minors by Robertson and Seymour is one of the deepest and significant theories in modern Combinatorics. This theory has also a strong impact on the recent development of Algorithms, and several areas, like Parameterized Complexity, have roots in Graph Minors. Until very recently it was a common belief that Graph Minors Theory is mainly of theoretical importance. However, it appears that many deep results from Robertson and Seymour's theory can be also used in the design of practical algorithms. Minor containment testing is one of algorithmically most important and technical parts of the theory, and minor containment in graphs of bounded branchwidth is a basic ingredient of this algorithm. In order to implement minor containment testing on graphs of bounded branchwidth, Hicks [NETWORKS 04] described an algorithm, that in time O(3^{k^2}\\cdot (h+k-1)!\\cdot m) decides if a graph G with m edges and branchwidth k, contains a fixed graph H on h vertices as a minor. That algorithm follows the ideas introduced by Robertson and Seymour in [J'CTSB 95]. In this work we improve the dependence on k of Hicks' result by showing that checking if H is a minor of G can be done in time O(2^{(2k +1 )\\cdot log k} \\cdot h^{2k} \\cdot 2^{2h^2} \\cdot m). Our approach is based on a combinatorial object called rooted packing, which captures the properties of the potential models of subgraphs of H that we seek in our dynamic programming algorithm. This formulation with rooted packings allows us to speed up the algorithm when G is embedded in a fixed surface, obtaining the first single-exponential algorithm for minor containment testing. Namely, it runs in time 2^{O(k)} \\cdot h^{2k} \\cdot 2^{O(h)} \\cdot n, with n = |V(G)|. Finally, we show that slight modifications of our algorithm permit to solve some related problems within the same time bounds, like induced minor or contraction minor containment.

Size-dependent structural, magnetic, and optical properties of MnCo2O4 nanocrystallites

NASA Astrophysics Data System (ADS)

Singh, S.; Pramanik, P.; Sangaraju, S.; Mallick, A.; Giebeler, L.; Thota, S.

2017-05-01

Finite-size (d = 5.4-112 nm) and surface effects on the structural, optical, and magnetic properties of ferrimagnetic inverse-spinel MnCo2O4 are reported. For d ≥ 87 nm, partial tetragonal distortion of the inverse spinel-lattice was observed. The Curie temperature TC of MnCo2O4 nanostructures, as determined by dc-magnetic susceptibility (χ) measurements, follows a finite-size scaling relation TC(d) = TC(∞)[1-(ξ0/d)λ] with a shift exponent λ = 0.75 ± 0.15 and microscopic correlation length ξ0 = 1.4 ± 0.3 nm, which is consistent with the mean field theory. For T > TC, χ(T) fits Néel's expression for the two-sublattice model with antiferromagnetic molecular field (exchange) constants NBB ˜ 85.16 (JBB ˜ 2.94 × 10-22 J), NAB ˜ 110.96 (JAB ˜ 1.91 × 10-22 J), and NAA ˜ 43.8 (JAA ˜ 1.13 × 10-22 J) and asymptotic Curie temperature Ta ˜ 717.63 K. The optical energy bandgap Eg, evaluated from the Kubelka-Munk function ( [ F ( R ∞ ) ℏ ω ] 2 = C2( ℏ ω - Eg)) is blueshifted to 2.4 eV (d ˜ 5.4 nm) from 1.73 eV (d ˜ 112 nm) due to the quantum confinement and non-stoichiometry. The role of tetragonal distortion and grain-size-effects in the intensity of crystal field transitions and variation in the magnetic ordering are further discussed and compared with Co3O4 nanostructures.

Magainin 2a - Induced Permeabilization of Phospholipid Vesicles

DTIC Science & Technology

1991-01-02

flJ ə) fl) C rH -H 0) E M D e t e 1 0 0 % • 43 • fl) J3 0 C3...fl) +) ft-H to U4 EH RJ OP 43 o 4J H -H IS *M 0 0 fl) c to 0 • H O 4J O -H in 73 TJ h RJ 0 MH >t 43 fl) to TJ flj fl) fl) C...r H - H F r e t e r m O fl) VD TJ tp to G rt •rH r% f o l l o w : f 6 C F 1 O 43 0) to T J flJ fl) fl) C rH •H fl) E Ul

An Exploratory Survey of Methods Used to Develop Measures of Performance

DTIC Science & Technology

1993-09-01

E3 Genichi Taguchi O3 Robert C. Camp 0 Kaoru Ishikawa 0 Dorsey J. Talley o Philip B. Crosby 0 J.M. Juran 0 Arthur R. Tenner 0 W. Edwards Deming 0...authored books or papers on the subject of quality? (Mark all that apply) o Nancy Brady 0 H. James Harrington 03 Genichi Taguchi o Robert C. Camp 0 Kaoru ... Ishikawa 03 Dorsey J. Talley 0 Philip B. Crosby 0 J.M. Juran 0 Arthur R. Tenner o W. Edwards Deming 0 Dennis Kinlaw 03 Hans J. Thamhain 0 Irving J

History of the TOW Missile System

DTIC Science & Technology

1977-10-01

pp. 1 .5 .4 & 1 .5 .5 . (2 ) L t r , DCG/LCS, I I C O M , t o CG, AMC, 29 Nar 65, s u b j : PEVA FY 65 APE P r o j AXMS 4220.X.32909...TOW). HDF. 3 8 ~ t r , C G , MICOM, t o CG, AMC, 23 J u l 65 , s u b j : PEVA FY 66 APE P r o j MCMS 4290.X.32947 (TOW). HDF. $1.7 m i l l

Japan Report, Science and Technology

DTIC Science & Technology

1987-05-26

PL tO e 60 tO C U c I o 01 O 0) (J to re u C it! o c ■H 60 o U C 1-1 tO...O 01 ŕ p! o C -H O 4J •H tO MUS n C B a. 3 -H o u-i to c o •H AJ 4J tO 10 01 1-c 4J re TJ PL tO M OJ...c •H (i t 1 o O RM ■H < c o o u ^ AJ XI tl 0) c rH w W •H to U-t OJ o PJ 4-1 60 U c a ■H X •o V c 3 o n PL r-t 01 In 01 u u

Microwave properties and characterization of co-evaporated BSCCO thin films

NASA Technical Reports Server (NTRS)

Miranda, F. A.; Chorey, C. M.; Stan, M. A.; Nordgren, C. E.; Kwor, R. Y.; Kalkur, T. S.

1993-01-01

An extensive characterization of Bi-Sr-Ca-Cu-O (BSCCO) thin films deposited by co-evaporation on LaAlO3 and SrTiO3 substrates was performed. The films had a T(sub c) (R = O) of approximately 78 K, and were predominantly c-axis oriented, with critical current densities (J(sub c)) at 4.5 K of 1.6 x 10(exp 6) and 1.1 x 10(exp 6) A cm(sup -2), for the samples on SrTiO3 and LaAlO3, respectively. The microwave properties of the films were examined by three techniques. The complex conductivity sigma(sub *) = sigma(sub 1) - j(sigma(sub 2)) and the magnetic penetration depth (A) were measured by power transmission at 30.6 GHz; the surface resistance (R(sub s)) was measured using a cavity resonator at 58.9 GHz, and the transmission line losses were determined by measuring the quality factor (Q) of a linear microstrip resonator at 10.4 and 20.2 GHz. The complex conductivity for the film on LaAlO3 was determined to be (2.0-j10) x 10(exp 5) S/m at 77 K. It was observed that in the superconducting state sigma(sub 1) deviates from both the Bardeen-Cooper-Schrieffer (BCS) theory and the two-fluid model. Values of lambda were found to be approximately 2.0 and 1.1 microns at 77 K and 20 K respectively, and were obtained for the film on LaAlO3. The value of lambda at 20 K was approximately three times larger than that of BSCCO single crystals. R(sub s) values of 865 and 1391 mOmega were obtained for the films on SrTiO3 and LaAlO3, respectively, at 77 K and 58.9 GHz. Unloaded Q factors at 20 K of approximately 1100 and 800 at 10.4 and 20.2 GHz respectively, were measured for the BSCCO resonator. Unloaded Q values of 290 and 405 at 20 K were obtained at 10.4 GHz and 20.2 GHz respectively, for an all gold (Au) resonator.

Unsolved Problems in Evolutionary Theory

DTIC Science & Technology

1967-01-01

finding the probability of survival of a single new mutant). Most natural populations probably satisfy these conditions , as is illustrated by the...Ykl) of small quantities adding to zero. Then under suitable conditions on the function f(x), (3) xi + Yi,t+i = fi(x) + YE yjfi(tf) + O(y yt...It is clear that a sufficient condition for the point x to be locally stable is that all the roots of the matrix, (4) (a j) = ____ should have moduli

Zeolite-catalyzed hydrogenation of carbon dioxide and ethene.

PubMed

Chan, Bun; Radom, Leo

2008-07-30

Ab initio molecular orbital theory and density functional theory calculations have been used to study the three-stage zeolite-catalyzed hydrogenation of CO2 to methanol and the hydrogenation of C2H 4 to ethane, with the aim of designing an effective zeolite catalyst for these reactions. Both Brønsted acid (XH) and alkali metal (XM) sites in model zeolites (-X-Al-XH- or -X-Al-XM-) have been examined. It is found that appropriately designed zeolites can provide excellent catalysis for these reactions, particularly for the hydrogenation of CO2, HCO2H and CH2O, with uncatalyzed barriers of more than 300 kJ mol(-1) being reduced to as little as 17 kJ mol(-1) (in the case of CH2O). The reaction barrier depends on the acidity of the XH moiety or the nature of the metal cation M in the XM moiety, and the basicity of the adjacent X group in the catalyst. For a catalyst based on alkali metal zeolites (XM), the catalytic activity is relatively insensitive to the nature of X in the XM group. As a result, the catalytic activity for these types of zeolites increases as X becomes more basic. We propose that alkali metal zeolites with Ge and N incorporated into the framework could be very effective catalysts for hydrogenation processes.

COSAGE (Concepts Analysis Agency’s Combat Sample Generator) Analysis and Design Report. Volume 2

DTIC Science & Technology

1984-04-29

Law 1-0 L L- o : Ir-I- lz 9 LL 4 i-w z o Li W w-- n 17 a. I.-- I.-.- 41- In I in 4 - I.- w w 0. ---- - - - -Inn w WWw IWWL U "-J I.-n I.:-0 I.:V W...S> U) M. V) U)( -j 1-. U)CflU)iW AJLL - CA~ 0(9 9( Iij _j 4c.-...- - . . . V )V )UU0 _j .- F_ .-I -W LL WL -) 1- - .. J.J.J U U)A WO LL P.- 1.- * WWW ...I’ 4< 4 o w Q e~~ glrS . ftc- www ~w~uw ~ NW)* WNPOQO -qp t It V -I- P P.P. Dr. OD O ODif)OD 1) f) i inIS D O 40IS t ( D COD 0 O to D O Z OD GD LAI

Density functional theory study of oxygen migration in molten carbonate

NASA Astrophysics Data System (ADS)

Lei, Xueling; Haines, Kahla; Huang, Kevin; Qin, Changyong

2016-02-01

The process of oxygen migration in alkali molten carbonate salts has been examined using density functional theory method. All geometries were optimized at the B3LYP/6-31G(d) level, while single point energy corrections were performed using MP4 and CCSD(T). At TS, a O-O-O linkage is formed and O-O bond forming and breaking is concerted. A cooperative ;cogwheel; mechanism as described in the equation of CO42- + CO32- →CO32- ⋯O ⋯CO32- →CO32- + CO42- is involved. The energy barrier is calculated to be 103.0, 136.3 and 127.9 kJ/mol through an intra-carbonate pathway in lithium, sodium and potassium carbonate, respectively. The reliability and accuracy of B3LYP/6-31G(d) were confirmed by CCSD(T). The calculated low values of activation energy indicate that the oxygen transfer in molten carbonate salts is fairly easy. In addition, it is found that lithium carbonate is not only a favorable molten carbonate salt for better cathode kinetics, but also it is widely used for reducing the melting point of Li/Na and Li/K eutectic MC mixtures. The current results imply that the process of oxygen reduction in MC modified cathodes is facilitated by the presence of MC, resulting in an enhancement of cell performance at low operating temperatures.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Czakó, Gábor, E-mail: czako@chem.elte.hu

Motivated by a recent experiment [H. Pan and K. Liu, J. Chem. Phys. 140, 191101 (2014)], we report a quasiclassical trajectory study of the O({sup 3}P) + CH{sub 4}(v{sub k} = 0, 1) → OH + CH{sub 3} [k = 1 and 3] reactions on an ab initio potential energy surface. The computed angular distributions and cross sections correlated to the OH(v = 0, 1) + CH{sub 3}(v = 0) coincident product states can be directly compared to experiment for O + CH{sub 4}(v{sub 3} = 0, 1). Both theory and experiment show that the ground-state reaction is backward scattered,more » whereas the angular distributions shift toward sideways and forward directions upon antisymmetric stretching (v{sub 3}) excitation of the reactant. Theory predicts similar behavior for the O + CH{sub 4}(v{sub 1} = 1) reaction. The simulations show that stretching excitation enhances the reaction up to about 15 kcal/mol collision energy, whereas the O + CH{sub 4}(v{sub k} = 1) reactions produce smaller cross sections for OH(v = 1) + CH{sub 3}(v = 0) than those of O + CH{sub 4}(v = 0) → OH(v = 0) + CH{sub 3}(v = 0). The former finding agrees with experiment and the latter awaits for confirmation. The computed cold OH rotational distributions of O + CH{sub 4}(v = 0) are in good agreement with experiment.« less

Thermal Properties of Soils.

DTIC Science & Technology

1979-11-23

0,4 5 I0I - .. 0q-* ’ lA ’ ..... + .+c "+ I’ - ..... o- o.i ...... ,o, +, ,r,,, " + .. : - ’ Z oA - I I 3) U , m£.XISITING NVESTIGAT O t~f3I -- ~ j0...CM LU J -- CD_ _j W LUJ LA w w L&L j i" - ~ a &UCLU& c) I- LW CCD C-, .- I = i- -CC cm I ~. CIO) LU wo wU w-ou _ I_ z ~- = CM LU W CD J -CC -C 0...C Ca .4C~ -~ C4 a, a= Z - C. a :; C2 2__ LA Lw -A LLU 3M ’U - = K - ~~~_ L*~jJJhJ & un C.4 -u LU I CLO -A -L _ L C3 m 2I- LL = ’e =𔃾i 2 ac Ca _ - _J

Manufacturing Methods and Technology Project Execution Report

DTIC Science & Technology

1981-08-01

DISTRIBUTED. 77 3183 IMPROVED PROCESSES FOR INERTIAL GRADE Q-FLEX ACCELERDMETER SuNSTRAND IMPROVED ACCELEROMETER blAS STABILITY, BY THICKENING GOLD ...O h- ^O UJ —« X -H 1— —i 0 □ LU UO U. 1-0 < a. O 3 LU <£ LU O a LU LO C 0 0 LU O < etf <t X) 1/1 ^ O + ^JJ 3 <I to cL • r-J 3 ■L. LU a: a ^ z < 0...x 2 X O Etf a: >- • Q- aC Q_ ct Q- at :£ ^ Q -^ Ct a C^ £ UJ at J at ac UJ J a a kU a. m —" < X ci; _J ac LU Wl i— O ^- —) <o "O i/J to Ml LU if! O

Study on the Secondary Electron Yield γ of Insulator for PDP Cathode

NASA Astrophysics Data System (ADS)

Motoyama, Y.; Ushirozawa, M.; Matsuzaki, H.; Takano, Y.; Seki, M.

1999-10-01

The secondary electron yield γ of the Plasma Display Panel (PDP) cathode is an important research object because it is closely related to the discharge voltages etc. For metal cathodes, we made a comprehensive examination^1 of γ for all rare gas ions and metastables according to Hagstrum's theory.^2 For γ of MgO, which is the useful insulator cathode, Aboelfotoh et al.^3 calculated the values for Ne and Ar ions supposing a monochrome PDP. However, the values of γ for other rare gas ions and their metastables necessary for a full color PDP have not yet been calculated. These values are calculated in the present study after them. The results are as follows: For ions, He:0.481 and Kr,Xe:0, assuming that there are no impurity levels in MgO; For metastables, He:0.491, Ne:0.489, Ar:0.428, Kr:0.381, and Xe:0.214. These results should serve as useful parameters in discharge simulation for the PDP. ^1H. Matsuzaki: Trans. IEE Jpn., 111-A, 971 (1991). ^2H.D. Hagstrum: Phys. Rev., 96, 336 (1954), ibid., 122, 83 (1961). ^3M.O. Aboelfotoh and J.A. Lorenzen: J. Appl. Phys., 48, 4754 (1977).

Additional Measurements and Analyses of H217O and H218O

NASA Astrophysics Data System (ADS)

Pearson, John; Yu, Shanshan; Walters, Adam; Daly, Adam M.

2015-06-01

Historically the analysis of the spectrum of water has been a balance between the quality of the data set and the applicability of the Hamiltonian to a highly non-rigid molecule. Recently, a number of different non-rigid analysis approaches have successfully been applied to 16O water resulting in a self-consistent set of transitions and energy levels to high J which allowed the spectrum to be modeled to experimental precision. The data set for 17O and 18O water was previously reviewed and many of the problematic measurements identified, but Hamiltonian modeling of the remaining data resulted in significantly poorer quality fits than that for the 16O parent. As a result, we have made additional microwave measurements and modeled the existing 17O and 18O data sets with an Euler series model. This effort has illuminated a number of additional problematic measurements in the previous data sets and has resulted in analyses of 17O and 18O water that are of similar quality to the 16O analysis. We report the new lines, the analyses and make recommendations on the quality of the experimental data sets. SS. Yu, J.C. Pearson, B.J. Drouin et al. J. Mol. Spectrosc. 279,~16-25 (2012) J. Tennyson, P.F. Bernath, L.R. Brown et al. J. Quant. Spectrosc. Rad. Trans. 117, 29-58 (2013) J. Tennyson, P.F. Bernath, L.R. Brown et al. J. Quant. Spectrosc. Rad. Trans. 110, 573-596 (2009) H.M. Pickett, J.C. Pearson, C.E. Miller J. Mol. Spectrosc. 233, 174-179 (2005)

Electrodeposition of Chromium with Periodic Reverse and Pulsed Current

DTIC Science & Technology

1976-04-01

o c m O *-» flj in 3 O a. u - «) — o cc c Q OC Z U < O LU o ui <j or LU a _) z <•*- ui < O m *J r ID...c 3 m C V U h 4-< m (0 in 3 tu m a. O — *- O L. T3 41 V- flJ C u u c r ig > U O. u — m ft) m...c o XI TD V 0 L. O TJ l- 1- (A U Q. 0) u l_ £ in CC ft) ft) > •o ft) x a. i_ x: o c > 4J c ft) 4-1 T) ft) T) QJ O en 2

General/Flag Officer Worldwide Roster, December 1986

DTIC Science & Technology

1986-12-01

H O t- ON O o O H 00 H J" 00 00 00 cO H ON O ^r CO t>*- in ITN o o o O vH NO VD vo ^t CO CO CO CO 8 S § § o HHHHHH ^HHHH OOOOOOOOOOO...8 e § u. OS r.% ̂ l^J^,^^ a üJ H (0 O DC UJ a i D -I a O $ a UJ ü o -J < cc UJ z UJ o 8 HHHHHH <MHHr-»r-(HHH...4h-HN r4 r4 r4 T4 CM H O O OOOO o o CM <n t- H o m H H H O O H H O lT\\\\f\\)0 CM CO CO CO CO \\0 CM H H CO 00 CO GO HHHHHH -SON-H OOOOOOCMHHO

Miconia bullotricha and M. hirtistyla, two new species of Miconia sect. Lima (Miconieae, Melastomataceae) from eastern Cuba

PubMed Central

Majure, Lucas C.; Bécquer, Eldis R.; Judd, Walter S.

2014-01-01

Abstract We describe two new species in Miconia sect. Lima, Miconia bullotricha Bécquer & Majure and Miconia hirtistyla Majure & Judd, from eastern, Cuba. We also provide illustrations and distribution maps for the two species, as well as a key to members of the Lima clade on Cuba. PMID:24526849

Clinical Commentary by Dorothy Judd, Child and Adolescent and Couple Psychotherapist

ERIC Educational Resources Information Center

Judd, Dorothy

2010-01-01

This article presents the author's observations on a clinical extract which describes a child psychotherapist working with Maya, a seriously ill child, in a hospital. The author said that the hospital setting raises the question of what it is like to apply child psychotherapists' thinking within a hospital setting, and how they adapt the way they…

Adaptability of selected tree species planted in Hawaii forests

Treesearch

Robert E. Nelson; Thomas H. Schubert

1972-01-01

Many tree species have been introduced into Hawaii from around the world (Bryan and Walker i962, Hillebrand 1965, St. John 1973). Trial introductions of new species for various forestry purposes began in the 19th century and are still continuing. Walker (1887), Judd (1915); Lyon (1929), Zschokke (1930), Bryan (1947), and Whitesell (1971, 1974), among others, have...

A Guide for Measuring, Analyzing, and Evaluating Accelerations Recorded During Seakeeping Trials of High-Speed Craft

DTIC Science & Technology

2016-01-01

Smith, Strether. Digital Data Acquisition and Analysis, A short course presented at Sensors Expo Chicago , June 9, 2008. 11. Judd, Bob, Everything You...Forces, CG 731 2100 Second Street, SW STOP 356 Washington, DC 20593-7356 Attn: David Shepard United States Coast Guard RDT&E Division 2100 Second

Experimental and Theoretical Investigation of the Anti-Ferromagnetic Coupling of CrIII Ions through Diamagnetic -O-NbV-O- Bridges.

PubMed

Jurić, Marijana; Androš Dubraja, Lidija; Pajić, Damir; Torić, Filip; Zorko, Andrej; Ozarowski, Andrew; Despoja, Vito; Lafargue-Dit-Hauret, William; Rocquefelte, Xavier

2017-06-19

The synthesis and properties of a novel hetero-tetranuclear compound [Cr 2 (bpy) 4 (μ-O) 4 Nb 2 (C 2 O 4 ) 4 ]·3H 2 O (1; bpy = 2,2'-bipyridine), investigated by single-crystal X-ray diffraction, magnetization measurements, IR, UV/visible spectroscopy, electron paramagnetic resonance (EPR; X- and Q-bands and high-field), and density functional theory (DFT) calculations, are reported. Crystal structure of 1 (orthorhombic Pcab space group) consists of a square-shaped macrocyclic {Cr 2 (μ-O) 4 Nb 2 } core in which Cr III and Nb V ions are alternately bridged by oxo ions and three uncoordinated water molecules. The intramolecular Cr III ···Cr III distances through the -O-Nb V -O- bridges are 7.410(2) and 7.419(2) Å, while diagonal separation is 5.406(2) Å. The temperature dependence of magnetization M(T) evidences an anti-ferromagnetic ground state, which originates from a magnetic interaction between two Cr III ions of spin 3/2 through two triatomic -O-Nb V -O- diamagnetic bridges. A spin Hamiltonian appropriate for polynuclear isolated magnetic units was used. The best-fitting curve for this model is obtained with the parameters g Cr = 1.992(3), J = -12.77(5) cm -1 , and |D| = 0.17(4) cm -1 . The Cr III ···Cr III dimer model is confirmed by EPR spectra, which exhibit a pronounced change of their shape around the temperature corresponding to the intradimer coupling J. The EPR spectra simulations and DFT calculations reveal the presence of a single-ion anisotropy that is close to being uniaxial, D = -0.31 cm -1 and E = 0.024 cm -1 .

Poincaré gauge gravity: An emergent scenario

NASA Astrophysics Data System (ADS)

Chkareuli, J. L.

2017-04-01

The Poincaré gauge gravity (PGG) with the underlying vector fields of tetrads and spin-connections is perhaps the best theory candidate for gravitation to be unified with the other three elementary forces of nature. There is a clear analogy between the local frame in PGG and the local internal symmetry space in the Standard Model. As a result, the spin-connection fields, gauging the local frame Lorentz symmetry group S O (1 ,3 )LF , appear in PGG much as photons and gluons appear in SM. We propose that such an analogy may follow from their common emergent nature allowing us to derive PGG in the same way as conventional gauge theories. In essence, we start with an arbitrary theory of some vector and fermion fields which possesses only global spacetime symmetries, such as Lorentz and translational invariance, in flat Minkowski space. The two vector field multiplets involved are proposed to belong, respectively, to the adjoint (Aμi j) and vector (eμi) representations of the starting global Lorentz symmetry. We show that if these prototype vector fields are covariantly constrained, Aμi jAij μ=±MA2 and eμieiμ=±Me2 , thus causing a spontaneous violation of the accompanying global symmetries (MA ,e are their proposed violation scales), then the only possible theory compatible with these length-preserving constraints is turned out to be the gauge invariant PGG, while the corresponding massless (pseudo)Goldstone modes are naturally collected in the emergent gauge fields of tetrads and spin-connections. In a minimal theory case being linear in a curvature we unavoidably come to the Einstein-Cartan theory. The extended theories with propagating spin-connection and tetrad modes are also considered and their possible unification with the Standard Model is briefly discussed.

Comparing Three Approaches to Transformational Programming

DTIC Science & Technology

1991-04-22

FE 3...a0+.-/%k’)-k$D:?O/7Q# U/# ’)-J3O�’):’°4J$)+.-6:abO/7Q#7’TB67N3+21 +.$&-la_’D1H([’&B67&\\ ]_O/7T:?# ’)-J1R$&#(A’):+.$&-J’>54J’)# ’ DBD +8%D...d$&:?7Y:OJ’):b:?O6+21d%)+.X&7N1b’)-l’>5.%&7QU/# ’>+23IRS$&#?(,G652’):+.$&-�$)R:?O/7A`QÚd+.X&+2B67T’)-JB¿¹H$&-J«DG/7Q# c,4J’)# ’ DBD

U.S. Air Force Turbine Engine Emission Survey. Volume II. Individual Engine Test Reports.

DTIC Science & Technology

1978-08-01

is 3 »- n rx — o J i •r UJ tD ,n a > J3 3 *- UJ X Q r fr- — JUI T .J Ul »- ^ »— Z Z JO u. >-U. -" •- — — «u. Mi 3 « 3 3 33 i-X T M...yji? U Z Z 3 UJ -4 td />3 — /> ü *J •- 1 < MJ r 9 a >/» aj • x ~> M>« a • 4j r a . o Mi Ml «9 za 1 aß > r»> ip ijfl 1 -• M...o - flj MMM t r»- *£> co in a* er JJ o r^ -4 O X u a IT — .» « cc a O M l\\J rU — in I t o i/. -^ ^ » i • • • • • i m in «o ^- i^ i

Theoretical investigation on iodine oxides formation and their role in the production of atmospheric aerosols

NASA Astrophysics Data System (ADS)

Galvez, Óscar; Gomez, Pedro C.; Gomez-Martin, Juan C.; Saiz-Lopez, Alfonso; Pacios, Luis F.

2013-04-01

Atmospheric iodine has received considerable attention in the past two decades due to both its potential role in the catalytic destruction of ozone (1) and its contribution to the formation of ultrafine particles (2). Seaweeds, marine phytoplankton, and abiotic processes release iodocarbons and I2 to the atmosphere, which are photo-oxidized giving iodine oxides that polymerize to finally form iodine oxide particles (IOPs). In the last years, some laboratory studies have been carried out to investigate this process (see e.g. (3)), however the complete mechanism of formation of such particles and the role of water, and other condensable vapors, in this process have not yet been elucidated. In this context, quantum calculations could help to unravel essential steps of these processes and to evaluate relevant physicochemical properties that can be incorporated into atmospheric models. In this contribution, we show results of a theoretical study on different reactions that iodine oxides, in the presence of water, can undergo to form IOPs. Thermodynamic and kinetic properties of these reactions have been obtained at high level ab initio correlated calculations that included relativistic corrections. In these calculations, we have used a relativistic effective potential (REP) and REP-optimized basis sets for iodine atom developed in our group, which have previously been employed in a theoretical study about several iodinated species (4). (1) Saiz-Lopez, A.; Mahajan, A.S.; Salmon, R.A.; Bauguitte, J.B.; Jones, A.E.; Roscoe, H.K.; Plane, J.M.C. Science 2007, 317, 348-351 (2) O'Dowd, C.D.; Jimenez, J.L.; Bahreini, R.; Flagan, R.C.; Seinfeld, J.H.; Hämeri, K.; Pirjola, L.; Kulmala, M.; Jennings, S.G.; Hoffmann, T. Nature, 2002, 417, 632-636. (3) Saunders, R.W.; Kumar, R.; Gómez Martin, J.C.; Mahajan, A.S.; Murray, B.J.; Plane, J.M.C. Z. Phys. Chem. 2010, 224, 1095-1117. (4) Pacios, L.F.; Gálvez, O. J. Chem. Theory Comput., 2010, 6, 1738-1752.

Higher-spin theory and holography

NASA Astrophysics Data System (ADS)

Gaberdiel, Matthias; Vasiliev, Mikhail

2013-05-01

This special issue of Journal of Physics A: Mathematical and Theoretical reviews recent developments in higher-spin gauge theories and their applications to holographic dualities. The analysis of higher-spin theories has a very long history, but it took until the mid 1980s for the first consistent higher-spin interactions to be constructed by Bengtsson, Bengtsson and Brink [1] and Berends, Burgers and van Dam [2]. Somewhat later it was shown by Fradkin and Vasiliev [3] that consistent higher-spin gauge theories that involve gravity should necessarily be defined on a curved background. The first consistent interacting higher-spin theories were then formulated at the classical level by Vasiliev in the early 1990s [4]. These higher-spin theories involve an infinite number of massless higher-spin fields that support higher-spin gauge symmetries, and indeed, are largely characterized by this underlying gauge symmetry. The simplest examples are provided by higher-spin theories on (anti)-de Sitter spaces, and in a sense, this anticipated the AdS/CFT correspondence. Indeed, in the tensionless limit of string theory, the massive excitations of string theory become massless, and hence define higher-spin gauge fields. On the other hand, from the dual gauge theory perspective, this is the limit in which the field theory becomes free, and therefore has many conserved higher-spin currents. By the usual AdS/CFT dictionary, these are dual to the higher-spin gauge symmetries of the bulk description. Following this line of argument, Sundborg [5] and Witten [6] suggested in 2001 that a duality relating a higher-spin theory on AdSd to a weakly coupled (d - 1)-dimensional conformal field theory should exist. A concrete proposal was then made by Klebanov and Polyakov [7] who conjectured that the simplest version of a higher-spin gauge theory on AdS4 should be dual to the 3d O(N ) vector model. Recently, much support for this conjecture was obtained by Giombi and Yin [8], and in turn, this has triggered a significant amount of activity in this general area. Among other things, the constraints that are implied by the higher-spin symmetries were analysed (see the paper by Maldacena and Zhiboedov in this issue [9]), and a fairly concrete proposal for how higher-spin theories are related to string theory was made (see the paper by Chang, Minwalla, Sharma and Yin in this issue [10]). Furthermore, a lower dimensional version of the conjecture was put forward by Gaberdiel and Gopakumar [11] that was subsequently also checked in some detail. These dualities hold the promise of offering insights into the inner workings of the AdS/CFT correspondence since they are complex enough to capture the essence of the duality, while at the same time being sufficiently simple in order to allow for a detailed analysis. Moreover, the methods specifically developed in higher-spin theory may be useful for understanding a general mechanism underlying holography, both in higher-spin models and beyond (see the paper by Vasiliev in this issue [12]). Another fascinating aspect of these higher-spin theories lies in the fact that the higher-spin symmetries mix generically fields of different spin, and in particular, the spin-2 metric and higher-spin excitations are related to one another by gauge transformations. As a result, higher-spin theories require a modification of the standard framework of Riemannian geometry since the usual diffeomorphism-invariant tensors are not gauge invariant any longer. In particular, higher-spin theories may therefore open the way towards understanding fundamental concepts of space-time geometry; for example, they may well have key lessons in store for how string theory resolves space-time singularities. In this issue we have collected together a number of review papers, summarizing the aforementioned recent developments, as well as research papers indicating current directions of interest in the study of higher-spin gauge theories. We hope that it will be useful, both for beginners interested in an introduction to the subject, and for experts already working in the field. Three of the reviews deal with the holographic dualities mentioned above: the paper by Giombi and Yin [13] reviews the situation for AdS4/CFT3, while the review by Gaberdiel and Gopakumar [14] deals with the lower-dimensional AdS3/CFT2 version. In addition, the review by Jevicki, Jin and Ye [15] explains a possible way of proving the duality using collective fields. There are two reviews on the construction of black holes in higher-spin gauge theories: the review by Iazeolla and Sundell [16] reviews the situation for 4d higher-spin theories, while the review by Ammon, Gutperle, Kraus and Perlmutter [17] deals with the three-dimensional case for which much progress has been made recently. Finally, the review of Sagnotti [18] explains various general aspects of higher-spin gauge theories. The research papers deal with different aspects of current developments; some are concerned with the holographic duality, while others develop the general theory of higher-spin fields. References [1] Bengtsson A K H, Bengtsson I and Brink L 1983 Cubic interaction terms for arbitrarily extended supermultiplets Nucl. Phys. B 227 41 [2] Berends F A, Burgers G J H Van Dam H 1984 On spin three self interactions Z. Phys. C 24 247 [3] Fradkin E S Vasiliev M A 1987 On the gravitational interaction of massless higher-spin fields Phys. Lett. B 189 89 [4] Vasiliev M A 1992 More on equations of motion for interacting massless fields of all spins in 3+1 dimensions Phys. Lett. B 285 225 [5] Sundborg B 2001 Stringy gravity, interacting tensionless strings and massless higher spins Nucl. Phys. Proc. Suppl. 102 113 (arXiv:hep-th/0103247) [6] Witten E 2001 Spacetime reconstruction Talk at the John Schwarz 60th Birthday Symp. (http://theory.caltech.edu/jhs60/witten/1.html) [7] Klebanov I R Polyakov A M 2002 AdS dual of the critical O (N ) vector model Phys. Lett. B 550 213 (arXiv:hep-th/0210114) [8] Giombi S Yin X 2010 Higher spin gauge theory and holography: the three-point functions J. High Energy Phys. JHEP09(2010)115 (arXiv:0912.3462 [hep-th]) [9] Maldacena J Zhiboedov A 2013 Constraining conformal field theories with a higher spin symmetry J. Phys. A: Math. Theor. 46 214011 (arXiv:1204.3882 [hep-th]) [10] Chang C-M, Minwalla A, Sharma T Yin X 2013 ABJ triality: from higher spin fields to strings J. Phys. A: Math. Theor. 46 214009 (arXiv:1207.4485 [hep-th]) [11] Gaberdiel M R Gopakumar R 2011 An AdS3 dual for minimal model CFTs Phys. Rev. D 83 066007 (arXiv:1011.2986 [hep-th]) [12] Vasiliev M A 2013 Holography, unfolding and higher-spin theory J. Phys. A: Math. Theor. 46 214013 (arXiv:1203.5554 [hep-th]) [13] Giombi S Yin X 2013 The higher spin/vector model duality J. Phys. A: Math. Theor. 46 214003 (arXiv:1208.4036 [hep-th]) [14] Gaberdiel M R Gopakumar R 2013 Minimal model holography J. Phys. A: Math. Theor. 46 214002 (arXiv:1207.6697 [hep-th]) [15] Jevicki A, Jin K Ye Q 2013 Perturbative and non-perturbative aspects in vector model/higher spin duality J. Phys. A: Math. Theor. 46 214005 (arXiv:1212.5215 [hep-th]) [16] Iazeolla C Sundell P 2013 Biaxially symmetric solutions to 4D higher-spin gravity J. Phys. A: Math. Theor. 46 214004 (arXiv:1208.4077 [hep-th]) [17] Ammon M, Gutperle M, Kraus P Perlmutter E 2013 Black holes in three dimensional higher spin gravity: a review J. Phys. A: Math. Theor. 46 214001 (arXiv:1208.5182 [hep-th]) [18] Sagnotti A 2013 Notes on strings and higher spins J. Phys. A: Math. Theor. 46 214006 (arXiv:1112.4285 [hep-th])

Development of Thermoplastic Structural Adhesives

DTIC Science & Technology

1977-03-01

v. Q a u (J «a: 0) ,— 3: o ! < o r- <" •t— •r— c o QJ +J i u- ! -C E N E S- S- u •r- •r— tD O UJ on OL 3 -r...r— 1- •o • t>. 3: CO oc 0) o 3 C7> o U. ^ <a in >- (ISd) Hi9N3MiS aV3HS dVl 70 1 ■■V’jiWi- • fcia,-- j^e^a^^^^ jaj ^^^jjM^t^j^t

Computational study of the thermochemistry of N₂O₅ and the kinetics of the reaction N₂O₅ + H₂O → 2 HNO₃.

PubMed

Alecu, I M; Marshall, Paul

2014-12-04

The multistructural method for torsional anharmonicity (MS-T) is employed to compute anharmonic conformationally averaged partition functions which then serve as the basis for the calculation of thermochemical parameters for N2O5 over the temperature range 0-3000 K, and thermal rate constants for the hydrolysis reaction N2O5 + H2O → 2 HNO3 over the temperature range 180-1800 K. The M06-2X hybrid meta-GGA density functional paired with the MG3S basis set is used to compute the properties of all stationary points and the energies, gradients, and Hessians of nonstationary points along the reaction path, with further energy refinement at stationary points obtained via single-point CCSD(T)-F12a/cc-pVTZ-F12 calculations including corrections for core-valence and scalar relativistic effects. The internal rotations in dinitrogen pentoxide are found to generate three structures (conformations) whose contributions are included in the partition function via the MS-T formalism, leading to a computed value for S°(298.15)(N2O5) of 353.45 J mol(-1) K(-1).This new estimate for S°(298.15)(N2O5) is used to reanalyze the equilibrium constants for the reaction NO3 + NO2 = N2O5 measured by Osthoff et al. [Phys. Chem. Chem. Phys. 2007, 9, 5785-5793] to arrive at ΔfH °(298.15) (N2O5) = 14.31 ± 0.53 kJ mol(-1)via the third law method, which compares well with our computed ab initio value of 13.53 ± 0.56 kJ mol(-1). Finally, multistructural canonical variational-transition-state theory with multidimensional tunneling (MS-CVT/MT) is used to study the kinetics for hydrolysis of N2O5 by a single water molecule, whose rate constant can be summarized by the Arrhenius expression 9.51 × 10(-17) (T/298 K)(3.354) e(-7900K/T) cm3 molecule(-1) s(-1) over the temperature range 180-1800 K.

Reactivity of Hydrogen and Methanol on (001) Surfaces of WO3, ReO3, WO3/ReO3 and ReO3/WO3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ling, Sanliang; Mei, Donghai; Gutowski, Maciej S.

2011-05-16

Bulk tungsten trioxide (WO3) and rhenium trioxide (ReO3) share very similar structures but display different electronic properties. WO3 is a wide bandgap semiconductor while ReO3 is an electronic conductor. With the advanced molecular beam epitaxy techniques, it is possible to make heterostructures comprised of layers of WO3 and ReO3. These heterostructures might display reactivity different than pure WO3 and ReO3. The interactions of two probe molecules (hydrogen and methanol) with the (001) surfaces of WO3, ReO3, and two heterostructures ReO3/WO3 and WO3/ReO3 were investigated at the density functional theory level. Atomic hydrogen prefers to adsorb at the terminal O1C sitesmore » forming a surface hydroxyl on four surfaces. Dissociative adsorption of a hydrogen molecule at the O1C site leads to formation of a water molecule adsorbed at the surface M5C site. This is thermodynamically the most stable state. A thermodynamically less stable dissociative state involves two surface hydroxyl groups O1CH and O2CH. The interaction of molecular hydrogen and methanol with pure ReO3 is stronger than with pure WO3 and the strength of the interaction substantially changes on the WO3/ReO3 and ReO3/WO3 heterostructures. The reaction barriers for decomposition and recombination reactions are sensitive to the nature of heterostructure. The calculated adsorption energy of methanol on WO3(001) of -65.6 kJ/mol is consistent with the previous experimental estimation of -67 kJ/mol. This material is based upon work supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences.« less

Editorial: Introduction to the Special Section on Causal Inference in Cross Sectional and Longitudinal Mediational Models

PubMed Central

West, Stephen G.

2016-01-01

Psychologists have long had interest in the processes through which antecedent variables produce their effects on the outcomes of ultimate interest (e.g., Wood-worth's Stimulus-Organism-Response model). Models involving such meditational processes have characterized many of the important psychological theories of the 20th century and continue to the present day. However, it was not until Judd and Kenny (1981) and Baron and Kenny (1986) combined ideas from experimental design and structural equation modeling that statistical methods for directly testing such models, now known as mediation analysis, began to be developed. Methodologists have improved these statistical methods, developing new, more efficient estimators for mediated effects. They have also extended mediation analysis to multilevel data structures, models involving multiple mediators, models in which interactions occur, and an array of noncontinuous outcome measures (see MacKinnon, 2008). This work nicely maps on to key questions of applied researchers and has led to an outpouring of research testing meditational models (As of August, 2011, Baron and Kenny's article has had over 24,000 citations according to Google Scholar). PMID:26736046

The Renewal Equation for Markov Renewal Processes with Applications to Storage Models.

DTIC Science & Technology

1986-05-01

2.21) = pt(Bf(jO,A))v(EO, tD )+I(6=O)[:P(YnkB,T nkTnkk~t’Ynk-kiY) -2pO(Bn(j0 ,A))v([O,tJ3 if ye (j09A), with p, v as in corollary 2.2, and y and 6 are...S.) max ( max (S n-S )+(S n-S n 0~. l 5j:n no 0 14_XM nk -n: j!nk 0kI n n Thus, for all w 4EA, Z (wlmax( max (S -S.),x +S 1=0. (3.4) l,n 0 1j n 0

Redundancy in Infantry Officer Basic Course (IOBC) Training.

DTIC Science & Technology

1983-07-01

J \\ C j m ,---c CJ C -’C ’ Jci \\ .-- C11 AjmciCjA .- 0. i A U W 10 O m O O O ’S -ULA Li c (M (U mm;CC EuC’J4 mmmc’J-’.C’C’,J mM r- CjM - J e 14mC\\; C...CLOS[ COMBAT COURSE I 1 14 11_, , 131 /1d 71/ /0 7 ? ’ 1 CLOSE COMBAT COURSE I 114 22 Z0L l7 311 ;11 / i41- l ,,1 P 3 ;. 4,.1-;, ’ ’ I ɚ z is , g J 1

Reasoning with Conditionals: A Test of Formal Models of Four Theories

ERIC Educational Resources Information Center

Oberauer, Klaus

2006-01-01

The four dominant theories of reasoning from conditionals are translated into formal models: The theory of mental models (Johnson-Laird, P. N., & Byrne, R. M. J. (2002). Conditionals: a theory of meaning, pragmatics, and inference. "Psychological Review," 109, 646-678), the suppositional theory (Evans, J. S. B. T., & Over, D. E. (2004). "If."…

Department of the Air Force Supporting Data for Fiscal Year 1986 Budget Estimates Submitted to Congress February 1985, Descriptive Summaries, Research, Development, Test and Evaluation

DTIC Science & Technology

1985-02-01

Wk B«U Oil &b 0 i »>BCbBB«00 fa s 0 0 0 0 * « •HR« i s fa •r* •T< 0 x:^>u0«to«-<-> -a fa to (J k kTJ<ri r...4J y <M •H JS o o U B 0 y 0 4J a w «M u b >n y b 0 1 0 « i o 0 •n o rH O y •P4 <M TJ 0 0 • a«M oil b •n TJ o B o 0 r^ o 4J 4-> 0 0 o 0 0...Ifc, «j 3 bXIBOn 0COU9 03 0 I . n O. O X Oil ) iHSUfO JJ 3 JJ ftJO B 0O0 9 0TJLiX0»~iU0

Negotiation in the Operational Environment

DTIC Science & Technology

2012-12-06

sentence. The question then becomes what to do? See Robert Axelrod , The Evolution of Cooperation (New York: Basic Books, 1984) and S. J . Brams, Game...33 Robert Axelrod , The Evolution of Cooperation (New York: Basic Books, 1984); S. J . Brams, Game Theory and...1944). 27 Ibid.,75-100. 28 Steven J . Brams, Game Theory and Politics (Mineola, NY: Dover Publications Inc., 1975); and, Morton D. Davis, Game Theory

Direct observation of attractive skyrmions and skyrmion clusters in the cubic helimagnet Cu2OSeO3

NASA Astrophysics Data System (ADS)

Loudon, J. C.; Leonov, A. O.; Bogdanov, A. N.; Hatnean, M. Ciomaga; Balakrishnan, G.

2018-04-01

We report the discovery of attractive magnetic skyrmions and their clusters in noncentrosymmetric ferromagnets. These three-dimensional solitons have been predicted to exist in the cone phase of chiral ferromagnets [J. Phys: Condens. Matter 28, 35LT01 (2016), 10.1088/0953-8984/28/35/35LT01] and are fundamentally different from the more common repulsive axisymmetric skyrmions that occur in the magnetically saturated state. We present real-space images of these skyrmion clusters in thin (˜70 nm) single-crystal samples of Cu2OSeO3 taken using transmission electron microscopy and develop a phenomenological theory describing this type of skyrmion.

Interaction of SO2 with the Surface of a Water Nanodroplet.

PubMed

Zhong, Jie; Zhu, Chongqin; Li, Lei; Richmond, Geraldine L; Francisco, Joseph S; Zeng, Xiao Cheng

2017-11-29

We present a comprehensive computational study of interaction of a SO 2 with water molecules in the gas phase and with the surface of various sized water nanodroplets to investigate the solvation behavior of SO 2 in different atmospheric environments. Born-Oppenheimer molecular dynamics (BOMD) simulation shows that, in the gas phase and at a temperature of 300 K, the dominant interaction between SO 2 and H 2 O is (SO 2 ) S···O (H 2 O) , consistent with previous density-functional theory (DFT) computation at 0 K. However, at the surface of a water nanodroplet, BOMD simulation shows that the hydrogen-bonding interaction of (SO 2 ) O···H (H 2 O) becomes increasingly important with the increase of droplet size, reflecting a marked effect of the water surface on the SO 2 solvation. This conclusion is in good accordance with spectroscopy evidence obtained previously (J. Am. Chem. Soc. 2005, 127, 16806; J. Am. Chem. Soc. 2006, 128, 3256). The prevailing interaction (SO 2 ) O···H (H 2 O) on a large droplet is mainly due to favorable exposure of H atoms of H 2 O at the air-water interface. Indeed, the conversion of the dominant interaction in the gas phase (SO 2 ) S···O (H 2 O) to the dominant interaction on the water nanodroplet (SO 2 ) O···H (H 2 O) may incur effects on the SO 2 chemistry in atmospheric aerosols because the solvation of SO 2 at the water surface can affect the reactive sites and electrophilicity of SO 2 . Hence, the solvation of SO 2 on the aerosol surface may have new implications when studying SO 2 chemistry in the aerosol-containing troposphere.

The CaCl2 transition in Stishovite

NASA Astrophysics Data System (ADS)

Cohen, R. E.

2001-12-01

Rutile-structured SiO2, or stishovite, has been the subject of intense theoretical study for the development and testing of theoretical methods.1 The pressure induced phase transition of stishovite to the CaCl2 structure is one of the few cases of phase transitions predicted from first-principles electronic structure theory before being proven experimentally. Such tests are important, because one does not know to what level to trust theoretical predictions unless there are test predictions that are fulfilled. There were some indications of a phase transition from earlier ionic model calculations,3 but confidence in the predicted pressure was low because the model was not sufficiently accurate for the equation of state. Then, Linearized Augmented Plane Wave (LAPW) calculations, which make no assumptions abouyt ionicity, were performed for SiO2, and clearly showed an elastic instability at about 45 GPa.2 Non-hydrostatic experiments showed evidence for a transition, but at about 100 GPa.4 Raman experiments showed softening of the B1g Raman mode frequency, which, if extrapolated, would vanish at about 100 GPa.5 Theory predicted an transition, where the elastic anomaly c11-c12=0, at which point the Raman mode would begin to increase in frequency. A hydrostatic single crystal Raman experiment was done to higher pressures, and the transition was found at about 45-50 GPa, and the Raman spectra were in good agreement with the theoretical predictions.5 Single crystal hydrostatic x-ray studies have verified the transition, and showed that the transition is weakly first-order, with some hysteresis.7 Progress in theoretical studies of stishovite and the transition will be reviewed. 1 Cohen, R. E. In: Silica: Physical Behavior, Geochemistry, and Materials Applications. P. Heaney, C. T. Prewitt and G. V. Gibbs. Washington, D.C., Mineralogical Society of America. 29: 369-402, 1994. 2 Cohen, R. E., In: High Pressure Research in Mineral Physics: Application to Earth and Planetary Science. M. H. Manghnani and Y. Syono. Washington, D.C., AGU: 425-432, 1992. 3 Cohen, R. E. Geophys. Res. Lett. 14: 37-40, 1987. 4 Tsuchida, Y. and T. Yagi, Nature 340: 217-220, 1989. 5 Hemley, R. J., In: High-Pressure Research in Mineral Physics. M. H. Manghnani and Y. Syono. Tokyo, Terra Scientific: 347-359, 1987. 6 Kingma, K. J., R. E. Cohen, R. J. Hemley and H. K. Mao, Nature 374: 243-245, 1995. 7 Hemley, R. J., J. Shu, M. A. Carpenter, J. Hu, H. K. Mao and K. J. Kingma, Solid State Comm. 114: 527-532, 2000.

Chiral Lagrangian with Heavy Quark-Diquark Symmetry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jie Hu; Thomas Mehen

2005-11-29

We construct a chiral Lagrangian for doubly heavy baryons and heavy mesons that is invariant under heavy quark-diquark symmetry at leading order and includes the leading O(1/m{sub Q}) symmetry violating operators. The theory is used to predict the electromagnetic decay width of the J=3/2 member of the ground state doubly heavy baryon doublet. Numerical estimates are provided for doubly charm baryons. We also calculate chiral corrections to doubly heavy baryon masses and strong decay widths of low lying excited doubly heavy baryons.

Radical O-O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory.

PubMed

Kurashige, Yuki; Saitow, Masaaki; Chalupský, Jakub; Yanai, Takeshi

2014-06-28

The O-O (oxygen-oxygen) bond formation is widely recognized as a key step of the catalytic reaction of dioxygen evolution from water. Recently, the water oxidation catalyzed by potassium ferrate (K2FeO4) was investigated on the basis of experimental kinetic isotope effect analysis assisted by density functional calculations, revealing the intramolecular oxo-coupling mechanism within a di-iron(vi) intermediate, or diferrate [Sarma et al., J. Am. Chem. Soc., 2012, 134, 15371]. Here, we report a detailed examination of this diferrate-mediated O-O bond formation using scalable multireference electronic structure theory. High-dimensional correlated many-electron wave functions beyond the one-electron picture were computed using the ab initio density matrix renormalization group (DMRG) method along the O-O bond formation pathway. The necessity of using large active space arises from the description of complex electronic interactions and varying redox states both associated with two-center antiferromagnetic multivalent iron-oxo coupling. Dynamic correlation effects on top of the active space DMRG wave functions were additively accounted for by complete active space second-order perturbation (CASPT2) and multireference configuration interaction (MRCI) based methods, which were recently introduced by our group. These multireference methods were capable of handling the double shell effects in the extended active space treatment. The calculations with an active space of 36 electrons in 32 orbitals, which is far over conventional limitation, provide a quantitatively reliable prediction of potential energy profiles and confirmed the viability of the direct oxo coupling. The bonding nature of Fe-O and dual bonding character of O-O are discussed using natural orbitals.

The effects of Coulomb collisions on O+, H+, and He+ plasmas for topside incoherent scatter radar applications at Jicamarca

NASA Astrophysics Data System (ADS)

Milla, M. A.; Kudeki, E.; Chau, J. L.

2012-12-01

Coulomb collision effects on incoherent scatter radar signals become important when radar beams are pointed perpendicular to the Earth's magnetic field (B). To study these effects, Milla and Kudeki [2011] developed a procedure to estimate the spectrum of plasma density fluctuations (also known as incoherent scatter spectrum) based on simulations of collisional particle trajectories in single-ion component plasmas. In these simulations, collision effects on the particle motion are modeled using the standard Fokker-Planck model of Rosenbluth et al. [1957]. We have recently generalized the procedure of Milla and Kudeki to consider the case of multiple ion components in order to study the characteristics of the incoherent scatter spectrum in O+, H+, and He+ ionospheric plasmas, which is needed for the analysis of topside perpendicular-to-B observations at the Jicamarca Radio Observatory. In this presentation, we will report on the development of this new approach and on the characteristics of the spectrum models that were developed. The simulation results show that the ion collision process can be fairly well approximated as a Gaussian motion process, a model that has been previously studied in the literature by different authors. However, in the case of electron collisions, the process is not Gaussian having a complicated dependence on plasma parameters. As it will be discussed, electron collisions have a significant impact on the shape of the incoherent scatter spectrum. The ultimate application of the models that were developed is the simultaneous estimation of plasma drifts, densities, and temperatures of the topside equatorial ionosphere in perpendicular-to-B experiments at Jicamarca. This experimental evaluation will have a broader impact since the accuracy of the Fokker-Planck collision model will be tested. References: Milla, M. A., and E. Kudeki (2011), Incoherent scatter spectral theories-Part II: Modeling the spectrum for modes propagating perpendicular to B, IEEE Transactions on Geoscience and Remote Sensing, 49(1), 329-345, doi:10.1109/TGRS.2010.2057253. Rosenbluth, M. N., W. M. MacDonald, and D. L. Judd (1957), Fokker-Planck equation for an inverse-square force, Physical Review, 107(1), 1-6, doi:10.1103/PhysRev.107.1.

Thermodynamics and nucleation mechanism of ammonium jarosite in sulfuric acid solution

NASA Astrophysics Data System (ADS)

Liu, PengFei; Zhang, YiFei; Wang, Li; You, ShaoWei; Bo, Jing

2017-11-01

Jarosite process is one of the most widely used methods in removing Fe, but in which the nucleation mechanism of ammonium jarosite has not been reported. Solubilities of the ammonium jarosite crystals under different Fe2(SO4)3 and (NH4)2SO4 concentrations and under different temperatures were measured, and the experiments of induction periods were systematically investigated in different temperatures (348 k, 358 k and 368 k) and H2SO4 concentrations (9 g/L, 10.8 g/L and 12.6 g/L) by reaction crystallization process based on the thermodynamic equilibrium data. According to the model of classical nucleation theory, the interfacial tension and the surface entropy factors in different conditions were calculated as 1.21 mJ/m2, 1.85 mJ/m2, 1.71 mJ/m2 and 1.51, 1.27, 1.17. The SEM photographs of (H3O, NH4)Fe3(SO4)2(OH)6 approved that the ammonium jarosite crystals were clearly grown by the two-dimensional nucleation mechanism and/or the spiral growth mechanism. But the growth mechanism of (H3O, NH4)Fe3(SO4)2(OH)6 had been determined to be the continuous growth by the surface entropy factor.

Comment on “A case study on the scaling of 1/f noise: La{sub 2∕3}Sr{sub 1∕3}MnO{sub 3} thin films” [J. Appl. Phys. 113, 094901 (2013)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barone, C., E-mail: cbarone@unisa.it; Pagano, S., E-mail: spagano@unisa.it; Méchin, L.

2014-03-21

The problem of non-standard scaling of the 1/f noise in thin manganite films was revisited in the above paper, suggesting the quantum theory of fundamental flicker noise for the interpretation of the unusual dependence of the normalized Hooge parameter on the sample volume. Experimental evidence has been reported, showing that in these materials such volume dependence is, instead, an artifact of extrinsic noise sources, e.g., contact noise. Moreover, the proposed theoretical model implies a linear temperature dependence of the Hooge parameter, which is against the experimental data reported here. Based on these arguments, it is possible to conclude that themore » quantum theory of fundamental flicker noise cannot be applied to the case of La{sub 2∕3}Sr{sub 1∕3}MnO{sub 3} thin films.« less

Generalization of the binary structural phase field crystal model

NASA Astrophysics Data System (ADS)

Smith, Nathan; Provatas, Nikolas

2017-10-01

Two improvements to the binary structural phase field crystal (XPFC) theory are presented. The first is an improvement to the phenomenology for modelling density-density correlation functions and the second extends the free energy of the mixing term in the binary XPFC model beyond ideal mixing to a regular solution model. These improvements are applied to study kinetics of precipitation from solution. We observe a two-step nucleation pathway similar to recent experimental work [N. D. Loh, S. Sen, M. Bosman, S. F. Tan, J. Zhong, C. A. Nijhuis, P. Král, P. Matsudaira, and U. Mirsaidov, Nat. Chem. 9, 77 (2017), 10.1038/nchem.2618; A. F. Wallace, L. O. Hedges, A. Fernandez-Martinez, P. Raiteri, J. D. Gale, G. A. Waychunas, S. Whitelam, J. F. Banfield, and J. J. De Yoreo, Science 341, 885 (2013), 10.1126/science.1230915] in which the liquid solution first decomposes into solute-poor and solute-rich regions, followed by precipitate nucleation of the solute-rich regions. Additionally, we find a phenomenon not previously described in the literature in which the growth of precipitates is accelerated in the presence of uncrystallized solute-rich liquid regions.

Polystyrene Corrector Element Added to Existing Positive Acrytate for Simulator Collimator.

DTIC Science & Technology

1982-02-01

LLJ S ci n e n LA OLn LA )LnQ O O 8 C2 0 ... J in-4 V-4 -4 -4 CMcici0 Y f e wq ~ wL W U- 35 -4- Q - oq4 0r-.u a clJ m~iO f 0%C oCjrL)4 C.) 0 " I- rJC...Cj0Q P 0 w -4 4: U LA) """C (Jci -4 C~j CV) LI.I . . . . . . .I In cc Q m0 c~ wa uia o" LC o oCD l o C) % V Ln U)Ln Ln tAo 0 r- im .o r . . . ,. . .c...LA0-tw-L wL V) W 48 * 2 CA 0 4-A ’ nr . 0 -4r-4 -4 -I V- (%J 0~~~’ cOO qwL ,CjCiV4 J4 J .-C’ n r- 00 wq 4A -4 0 03. o n W n mmM- - . %D 1- " lkCC

Monolayer Adsorption of Ar and Kr on Graphite: Theoretical Isotherms and Spreading Pressures

PubMed

Mulero; Cuadros

1997-02-01

The validity of analytical equations for two-dimensional fluids in the prediction of monolayer adsorption isotherms and spreading pressures of rare gases on graphite is analyzed. The statistical mechanical theory of Steele is used to relate the properties of the adsorbed and two-dimensional fluids. In such theory the model of graphite is a perfectly flat surface, which means that only the first order contribution of the fluid-solid interactions are taken into account. Two analytical equations for two-dimensional Lennard-Jones fluids are used: one proposed by Reddy-O'Shea, based in the fit on pressure and potential energy computer simulated results, and other proposed by Cuadros-Mulero, based in the fit of the Helmholtz free energy calculated from computer simulated results of the radial distribution function. The theoretical results are compared with experimental results of Constabaris et al. (J. Chem. Phys. 37, 915 (1962)) for Ar and of Putnam and Fort (J. Phys. Chem. 79, 459 (1975)) for Kr. Good agreement is found using both equations in both cases.

Capillary waves and the decay of density correlations at liquid surfaces

NASA Astrophysics Data System (ADS)

Hernández-Muñoz, Jose; Chacón, Enrique; Tarazona, Pedro

2016-12-01

Wertheim predicted strong density-density correlations at free liquid surfaces, produced by capillary wave fluctuations of the interface [M. S. Wertheim, J. Chem. Phys. 65, 2377 (1976), 10.1063/1.433352]. That prediction has been used to search for a link between capillary wave (CW) theory and density functional (DF) formalism for classical fluids. In particular, Parry et al. have recently analyzed the decaying tails of these CW effects moving away from the interface as a clue for the extended CW theory [A. O. Parry et al., J. Phys.: Condens. Matter 28, 244013 (2016), 10.1088/0953-8984/28/24/244013], beyond the strict long-wavelength limit studied by Wertheim. Some apparently fundamental inconsistencies between the CW and the DF theoretical views of the fluid interfaces arose from the asymptotic analysis of the CW signal. In this paper we revisit the problem of the CW asymptotic decay with a separation of local non-CW surface correlation effects from those that are a truly nonlocal propagation of the CW fluctuations from the surface towards the liquid bulk.

Systematics of Juniperus section Juniperus based on leaf essential oils and random amplified polymorphic DNAs (RAPDs).

PubMed

Adams

2000-07-01

The composition of the leaf essential oils of all the species of Juniperus in sect. Juniperus (=sect. Oxycedrus) are reported and compared (J. brevifolia, J. cedrus, J. communis, J. c. var. saxatilis, J. c. var. oblonga, J. formosana, J. oxycedrus, J. o. subsp. badia, J. o. subsp. macrocarpa, J. o. subsp. transtagana, J. rigida, J. r. subsp. conferta, J. sibirica, J. taxifolia and J. t. var. lutchuensis). In addition, DNA fingerprinting by RAPDs was utilized. Based on these data, several taxa remained at the same taxonomic level: J. brevifolia, J. cedrus, J. communis, J. c. var. saxatilis, J. formosana, J. oxycedrus, J. rigida, J. r. var. conferta, and J. taxifolia. However, several taxa exhibited considerable differentiation that warranted their recognition at the specific level: J. oblonga M.-Bieb. (=J. communis var. oblonga), J. badia H. Gay (=J. oxycedrus subsp. badia), J. macrocarpa Sibth. and Sm. (=J. oxycedrus subsp. macrocarpa), J. navicularis Gand. (=J. oxycedrus subsp. transtagana), J. sibirica Brugsd. (=J. communis var. saxatilis in part), and J. lutchuensis Koidz. (= J. taxifolia var. lutchuensis).

Strong and Electroweak Matter 2004

NASA Astrophysics Data System (ADS)

Eskola, Kari J.; Kainulainen, Kimmo; Kajantie, Keijo; Rummukainen, Kari

RHIC experimental summary: the message from pp, d+Au and Au+Au collisions / M. Calderón de la Barca Sánchez -- Hydrodynamic aspects of relativistic heavy ion collisions at RHIC / P. F. Kolb -- Photon emission in a hot QCD plasma / P. Aurenche -- In search of the saturation scale: intrinsic features of the CGC / H. Weigert -- From leading hadron suppression to jet quenching at RHIC and LHC / U. A. Wiedemann -- Lattice simulations with chemical potential / C. Schmidt -- Mesonic correlators in hot QCD / M. Laine -- Thermalization and plasma instabilities / P. Arnold -- Transport coefficients in hot QCD / G. D. Moore -- Classical fields and heavy ion collisions / T. Lappi -- Progress in nonequilibrium quantum field theory II / J. Berges and J. Serreau -- A general effective theory for dense quark matter / P. T. Reuter, Q. Wang and D. H. Rischke -- Thermal leptogenesis / M. Plümacher -- Cold electroweak Baryogenesis / J. Smit -- Proton-nucleus collisions in the color glass condensate framework / J.-P. Blaizot, F. Gelis and R. Venugopalan -- From classical to quantum saturation in the nuclear wavefunction / D. N. Triantafyllopoulos -- Charge correlations in heavy ion collisions / A. Rajantie -- Whitening of the quark-gluon plasma / S. Mrówczyński -- Progress in anisotropic plasma physics / P. Romatschke and M. Strickland -- Deconfinement and chiral symmetry: competing orders / K. Tuominen -- Relation between the chiral and deconfinement phase transitions / Y. Hatta -- Renormalized Polyakov loops, matrix models and the Gross-Witten point / A. Dumitru and J. T. Lenaghan -- The nature of the soft excitation at the critical end point of QCD / A. Jakovác ... [et al.] -- Thermodynamics of the 1+1-dimensional nonlinear sigma model through next-to-leading order in 1/N / H. J. Warringa -- Light quark meson correlations at high temperature / E. Laemann ... [et al.] -- Charmonia at finite momenta in a deconfined plasma / S. Datta ... [et al.] -- QCD thermodynamics: lattice results confront models / M. D'Elia and M. P. Lombardo -- Singlet free energies of a static quark-antiquark pair / K. Petrov -- Contributions to transport theory from multi-particle interactions and production processes / M. E. Carrington -- Transport coefficients and the 2PI effective action in the large N limit / G. Aarts and J. M. Martinez Resco -- Thermal features far from equilibrium: prethermalization / S. Borsányi -- QCD phase diagram at small Baryon densities from imaginary [symbol]: status report / O. Philipsen and Ph. de Forcrand -- Two loop renormalisation of the magnetic coupling in hot QCD and spatial Wilson loop / P. Giovannangeli -- Thermodynamics of deconfined QCD at small and large chemical potential / A. Ipp -- Evading the infrared problem of thermal QCD / Y. Schroder -- Chiral mesons in hot matter / A. Gómez Nicola, F. J. Llanes-Estrada and J. R. Peláez -- Thermal production of axinos in the early universe / A. Brandenburg and F. D. Steffen -- The 2-PI-1/N approximation applied to tachyonic preheating / A. Tranberg, A. Arrizabalaga and J. Smit -- Nonequilibrium dynamics in scalar hybrid models / J. Baacke and A. Heinen -- Photon mass in inflation and nearly minimal magnetogenesis / T. Prokopec -- Transport equations for chiral fermions to order [symbol] and electroweak Baryogenesis / S. Weinstock, M. G. Schmidt and T. Prokopec -- The gapless 2SC phase / M. Huang and I. A. Shovkovy -- Gapless CFL and its competition with mixed phases / M. Alford, C. Kouvaris and K. Rajagopal -- Transport coefficients in color superconducting quark matter / C. Manuel -- Renormalization and resummation in finite temperature field theories / A. Jakovác and Zs. Szép -- Renormalization and gauge symmetry for 2PI effective actions / U. Reinosa -- Out-of-equilibrium massless Schwinger model / R. F. Alvarez-Estrada -- Selfconsistent calculations of hadrons at finite temperature / C. Beckmann -- Fermion production in classical fields / D. D. Dietrich -- Numerical study of the equation of state for two flavor QCD at non-zero Baryon density / S. Ejiri ... [et al.] -- Phase conversion after a chiral transition: effects from inhomogeneities and finite size / E. S. Fraga -- Coherent Baryogenesis and nonthermal leptogenesis: a comparison / B. Garbrecht, T. Prokopec and M. G. Schmidt -- Two aspects of color superconductivity: gauge independence and neutrality / A. Gerhold -- QCD phase diagram in nonlocal chiral quark models / D. Gómez Dumm -- QCD equation of state and dark matter / M. Hindmarsh and O. Philipsen -- Analytical approach to SU(2) Yang-Mills thermodynamics / R. Hofmann -- Free energies of static three quark systems / K. Hübner ... [et al.] -- Color ferromagnetic state of dense quark matter / A. Iwazaki -- Axial currents from CKM matrix CP violation and electroweak Baryogenesis / T. Konstandin -- Dilute monopole gas, and K-tensions in gluodynamics / C. P. Korthals Altes and P. Giovannangeli -- Infrared QCD and the renormalisation group / D. F. Litim ... [et al.] -- Residual confinement in high-temperature Yang-Mills theory / A. Maas ... [et al.] -- Scalar O(N) model at finite temperature - 2PI effective potential in different approximations / J. Baacke and S. Michalski -- Cutoff effects in meson spectral functions / T. Blum and P. Petreczky -- Anomalous specific heat in ultradegenerate QED and QCD / A. Gerhold, A. Ipp and A. Rebhan -- Color-superconducting phases in cold and dense quark matter / A. Schmitt -- Non fermi liquid effects in dense matter and compact star cooling / K. Schwenzer and T. Schäfer -- Prethermalisation and the build-up of the Higgs effect / D. Sexty and A. Patkós -- Vector meson at non-zero Baryon density and zero sound / S. J. Hands and C. G. Strouthos -- Impact of Baryon resonances on the chiral phase transition / D. Zschiesche ... [et al.].

On the Theory of Multivariate Elliptically Contoured Distributions and Their Applications.

DTIC Science & Technology

1982-05-01

elliptically contoured distributions has been studied by several authors: Schoenberg (1938), Kelker (1970), Devlin, Gnanadesikan and Keltenring (1976...theory of ellip- tically contoured distributions, J. Multivariate Analysis, 11, 368-385. Devlin, S. J., Gnanadesikan , R., and Kettenring, J. R. (1976

High-temperature carbonates in the Stillwater Complex, Montana, USA

NASA Astrophysics Data System (ADS)

Aird, H. M.; Boudreau, A. E.

2012-12-01

The processes involved in the petrogenesis of the sulphide-hosted platinum-group-element (PGE) deposits of the Stillwater Complex are controversial, with theories ranging from the purely magmatic to those involving an aqueous fluid. To further constrain these models, we have been examining the trace phase assemblages in rocks away from the ore zones. High-temperature carbonates have been observed in association with sulphide minerals below the platiniferous J-M Reef of the Stillwater Complex. The carbonate assemblage consists of dolomite with exsolved calcite and is found in contact with sulphide minerals: chalcopyrite and pyrrhotite in the Peridotite Zone; and pyrrhotite with pentlandite, pyrite and chalcopyrite in Gabbronorite I of the Lower Banded Series. The minimal silicate alteration and the lack of greenschist minerals in association with the mineral assemblage are consistent with a high-temperature origin for the carbonates. The calcite-dolomite geothermometer [1] yields a minimum formation temperature of ~900°C for the unmixed assemblages. A reaction rim surrounds the carbonate-sulphide assemblages, showing an alteration of the host orthopyroxene to a more Ca-enriched, Fe-depleted composition. This is consistent with diffusive exchange between carbonates and pyroxenes at high temperatures, mediated by an aqueous fluid. The highly variable molar MnO/FeO ratios in both the high-temperature carbonates and their associated altered pyroxene rims also imply their interaction with a fluid. The carbonate assemblages are consistent with Stillwater fluid inclusion studies [2], showing that fluids comprising coexisting Cl-rich brine and carbonic fluid were trapped in pegmatitic quartz at 700-715°C, some of which also contained "accidental" calcite inclusions. The high Cl-content of apatite [3] found below the platiniferous J-M Reef is further evidence that a Cl-rich fluid was migrating through the rocks beneath the Reef. Carbonates have been shown to be stabilized by Cl-rich fluids [4]. The association of high-temperature carbonates with sulphides beneath the J-M reef supports the hydromagmatic theory which involves a late-stage chloride-carbonate fluid percolating upwards, dissolving PGE and sulphides and redepositing them at a higher stratigraphic level. [1] Anovitz, L.M., and Essene, E.J., 1987, Phase Equilibria in the System CaCO3-MgCO3-FeCO3: Journal of Petrology, v. 28, p. 389-414. [2] Hanley, J.J., Mungall, J.E., Pettke, T., Spooner, E.T.C., and Bray, C.J., 2008, Fluid and Halide Melt Inclusions of Magmatic Origin in the Ultramafic and Lower Banded Series, Stillwater Complex, Montana, USA: Journal of Petrology, v. 49, p. 1133-1160. [3] Boudreau, A.E., and McCallum, I.S., 1989, Investigations of the Stillwater Complex: Part V. Apatites as indicators of evolving fluid composition: Contributions to Mineralogy and Petrology, v. 102, p. 138-153. [4] Newton, R.C., and Manning, C.E., 2002, Experimental determination of calcite solubility in H2O-NaCl solutions at deep crust/upper mantle pressures and temperature: implications for metasomatic processes in shear zones: American Mineralogist, v. 87, p. 1401-1409.

Cultural Resources Survey of Smithville Lake, Missouri. Volume 1: Archeology

DTIC Science & Technology

1977-11-01

relationships of these families 99 4J C at U 00 o <u o o 43 u »J n o PÖ i-l JB H ^ «4-1 ^ O 3 n en <y U-l CO O 00 efl... HH MH m 4H MH ɜH m m IH MH <*H <W •W W M-l CO to oi co co CD m st CO o o o o o oo CM CM st CO CM IN st • f...cd •H CO CO • <u • • 00 0 0) CO • •u R XI X! 4-1 4J •H -H XI oi c 4J >-3 cd c) o 14H MH 01 R ß -H HH X! •H o o cd cd XI

Trimolecular reactions of uranium hexafluoride with water.

PubMed

Lind, Maria C; Garrison, Stephen L; Becnel, James M

2010-04-08

The hydrolysis reaction of uranium hexafluoride (UF(6)) is a key step in the synthesis of uranium dioxide (UO(2)) powder for nuclear fuels. Mechanisms for the hydrolysis reactions are studied here with density functional theory and the Stuttgart small-core scalar relativistic pseudopotential and associated basis set for uranium. The reaction of a single UF(6) molecule with a water molecule in the gas phase has been previously predicted to proceed over a relatively sizable barrier of 78.2 kJ x mol(-1), indicating this reaction is only feasible at elevated temperatures. Given the observed formation of a second morphology for the UO(2) product coupled with the observations of rapid, spontaneous hydrolysis at ambient conditions, an alternate reaction pathway must exist. In the present work, two trimolecular hydrolysis mechanisms are studied with density functional theory: (1) the reaction between two UF(6) molecules and one water molecule, and (2) the reaction of two water molecules with a single UF(6) molecule. The predicted reaction of two UF(6) molecules with one water molecule displays an interesting "fluorine-shuttle" mechanism, a significant energy barrier of 69.0 kJ x mol(-1) to the formation of UF(5)OH, and an enthalpy of reaction (DeltaH(298)) of +17.9 kJ x mol(-1). The reaction of a single UF(6) molecule with two water molecules displays a "proton-shuttle" mechanism, and is more favorable, having a slightly lower computed energy barrier of 58.9 kJ x mol(-1) and an exothermic enthalpy of reaction (DeltaH(298)) of -13.9 kJ x mol(-1). The exothermic nature of the overall UF(6) + 2H(2)O trimolecular reaction and the lowering of the barrier height with respect to the bimolecular reaction are encouraging.

Emergent Ising degrees of freedom above a double-stripe magnetic ground state

NASA Astrophysics Data System (ADS)

Zhang, Guanghua; Flint, Rebecca

2017-12-01

Double-stripe magnetism [Q =(π /2 ,π /2 )] has been proposed as the magnetic ground state for both the iron-telluride and BaTi2Sb2O families of superconductors. Double-stripe order is captured within a J1-J2-J3 Heisenberg model in the regime J3≫J2≫J1 . Intriguingly, besides breaking spin-rotational symmetry, the ground-state manifold has three additional Ising degrees of freedom associated with bond ordering. Via their coupling to the lattice, they give rise to an orthorhombic distortion and to two nonuniform lattice distortions with wave vector (π ,π ) . Because the ground state is fourfold degenerate, modulo rotations in spin space, only two of these Ising bond order parameters are independent. Here, we introduce an effective field theory to treat all Ising order parameters, as well as magnetic order, and solve it within a large-N limit. All three transitions, corresponding to the condensations of two Ising bond order parameters and one magnetic order parameter are simultaneous and first order in three dimensions, but lower dimensionality, or equivalently weaker interlayer coupling, and weaker magnetoelastic coupling can split the three transitions, and in some cases allows for two separate Ising phase transitions above the magnetic one.

Placing Motivation and Future Time Perspective Theory in a Temporal Perspective

ERIC Educational Resources Information Center

Simons, Joke; Vansteenkiste, Maarten; Lens, Willy; Lacante, Marlies

2004-01-01

An overview of the conceptual development of future time perspective theory [Nuttin, J. R. (1984). "Motivation, Planning and Action: A Relational Theory of Behavior," Erlbaum, Hillsdale, NJ; Nuttin, J., and Lens, W. (1985). "Future Time Perspective and Motivation: Theory and Research Method," Leuven University Press and Erlbaum, Leuven, Belgium…

Bayesian Nonparametric Prediction and Statistical Inference

DTIC Science & Technology

1989-09-07

Kadane, J. (1980), "Bayesian decision theory and the sim- plification of models," in Evaluation of Econometric Models, J. Kmenta and J. Ramsey , eds...the random model and weighted least squares regression," in Evaluation of Econometric Models, ed. by J. Kmenta and J. Ramsey , Academic Press, 197-217...likelihood function. On the other hand, H. Jeffreys’s theory of hypothesis testing covers the most important situations in which the prior is not diffuse. See

33 CFR 207.425 - Calumet River, Ill.; Thomas J. O'Brien Lock and Controlling Works and the use, administration and...

Code of Federal Regulations, 2011 CFR

2011-07-01

... 33 Navigation and Navigable Waters 3 2011-07-01 2011-07-01 false Calumet River, Ill.; Thomas J. O... DEFENSE NAVIGATION REGULATIONS § 207.425 Calumet River, Ill.; Thomas J. O'Brien Lock and Controlling Works... paragraph (a)(1) of this section. (b) Lock—(1) Operation. The Thomas J. O'Brien Lock and Dam is part of the...

U.S. EPA, Pesticide Product Label, RESIDUAL INSECTICIDE PRESSURIZED SPRAY, 04/19/1968

EPA Pesticide Factsheets

2011-04-13

... I ; I', j , I:.' , . o D. ~ ('. I I (Ii • C r: o~ r+ I-' ~, ~t .-t. eD· ~ . .' t< u 'J • ... c ~'Io ~. c-~ ,'"1 r', ": I';': c: r._l ~ :1 (-~I r; r+ o -'. 0, 0 1t' . • 'j ( . .. j ...., c: d '.f. · ' . C ...

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chauhan, Aditya; Patel, Satyanarayan; Vaish, Rahul, E-mail: rahul@iitmandi.ac.in

With the advent of modern power electronics, embedded circuits and non-conventional energy harvesting, the need for high performance capacitors is bound to become indispensible. The current state-of-art employs ferroelectric ceramics and linear dielectrics for solid state capacitance. However, lead-free ferroelectric ceramics propose to offer significant improvement in the field of electrical energy storage owing to their high discharge efficiency and energy storage density. In this regards, the authors have investigated the effects of compressive stress as a means of improving the energy storage density of lead-free ferroelectric ceramics. The energy storage density of 0.91(Bi{sub 0.5}Na{sub 0.5})TiO{sub 3}-0.07BaTiO{sub 3}-0.02(K{sub 0.5}Na{sub 0.5})NbO{submore » 3} ferroelectric bulk ceramic was analyzed as a function of varying levels of compressive stress and operational temperature .It was observed that a peak energy density of 387 mJ.cm{sup -3} was obtained at 100 MPa applied stress (25{sup o}C). While a maximum energy density of 568 mJ.cm{sup -3} was obtained for the same stress at 80{sup o}C. These values are indicative of a significant, 25% and 84%, improvement in the value of stored energy compared to an unloaded material. Additionally, material's discharge efficiency has also been discussed as a function of operational parameters. The observed phenomenon has been explained on the basis of field induced structural transition and competitive domain switching theory.« less

Molecular structure and vibrational assignment of dimethyl oxaloacetate

NASA Astrophysics Data System (ADS)

Tayyari, Sayyed Faramarz; Salemi, Sirous; Tabrizi, Mansoureh Zahedi; Behforouz, Mohammad

2004-06-01

A complete conformational analysis of the keto and chelated enol forms of dimethyl oxaloacetate (DMOA), a β-dicarbonyl compound, was carried out by ab initio calculations, at the density functional theory (DFT) level. In addition to nine stable enol conformers, which are stabilized by intramolecular hydrogen bonds, twelve stable keto conformers were also obtained. The considerably higher energy of the keto compared to that of the most stable enol conformer makes the presence of keto form, at least in the gas phase, unlikely. Theoretical calculations in the solution, using the Onsager Method, suggest two coexisting enol conformers in the solution. This finding is in agreement with the experimental data. The hydrogen bond strength of the most stable conformer of DMOA is compared with that of acetylacetone (AA). Harmonic vibrational frequencies of this stable enol form and its deuterated analog were also calculated and compared with the experimental data. According to the theoretical calculations, the enolated proton in dimethyl oxaloacetate moves in an asymmetric single minimum potential with a hydrogen bond strength of 31.1 kJ/mol, 35.3 kJ/mol less than that of AA. This weakening of hydrogen bond is consistent with the frequency shifts for OH/OD stretching, OH/OD out-of-plane bending and O⋯O stretching modes. The calculated O ⋯O distance is about 0.07-0.08 Å longer than that of its parent AA.

Analysis Of The Materials and Natural Resourc Requirements ...

EPA Pesticide Factsheets

... a ••-• t; 'i -r* '" bc: 1". "6 ,--, .poud &- •H '"3 '^ C) ~\\ \\i -f; /. „ * jj J "CJ :"' '* JL; C ii O it ao Si o .•3 a cr-- •ri r-! H -ri oo J -a -> •I- i". -•- O ^i .- -pcoa O'J .Z ...

Controlling BaZrO3 nanostructure orientation in YBa2Cu3O{}_{7-\\delta } films for a three-dimensional pinning landscape

NASA Astrophysics Data System (ADS)

Wu, J. Z.; Shi, J. J.; Baca, F. J.; Emergo, R.; Wilt, J.; Haugan, T. J.

2015-12-01

The orientation phase diagram of self-assembled BaZrO3 (BZO) nanostructures in c-oriented YBa2Cu3O{}7-δ (YBCO) films on flat and vicinal SrTiO3 substrates was studied experimentally with different dopant concentrations and vicinal angles and theoretically using a micromechanical model based on the theory of elasticity. The organized BZO nanostructure configuration was found to be tunable, between c-axis to ab-plane alignment, by the dopant concentration in the YBCO film matrix strained via lattice mismatched substrates. The correlation between the local strain caused by the BZO doping and the global strain on the matrix provides a unique approach for controllable growth of dopant nanostructure landscapes. In particular, a mixed phase of the c-axis-aligned nanorods and the ab-plane-aligned planar nanostructures can be obtained, leading to a three-dimensional pinning landscape with single impurity doping and much improved J c in almost all directions of applied magnetic field.

Dramatically enhanced non-Ohmic properties and maximum stored energy density in ceramic-metal nanocomposites: CaCu3Ti4O12/Au nanoparticles

PubMed Central

2013-01-01

Non-Ohmic and dielectric properties of a novel CaCu3Ti4O12/Au nanocomposite were investigated. Introduction of 2.5 vol.% Au nanoparticles in CaCu3Ti4O12 ceramics significantly reduced the loss tangent while its dielectric permittivity remained unchanged. The non-Ohmic properties of CaCu3Ti4O12/Au (2.5 vol.%) were dramatically improved. A nonlinear coefficient of ≈ 17.7 and breakdown electric field strength of 1.25 × 104 V/m were observed. The maximum stored energy density was found to be 25.8 kJ/m3, which is higher than that of pure CaCu3Ti4O12 by a factor of 8. Au addition at higher concentrations resulted in degradation of dielectric and non-Ohmic properties, which is described well by percolation theory. PMID:24257060

Electronic structure of dye-sensitized TiO2 clusters from many-body perturbation theory

NASA Astrophysics Data System (ADS)

Marom, Noa; Moussa, Jonathan E.; Ren, Xinguo; Tkatchenko, Alexandre; Chelikowsky, James R.

2011-12-01

The development of new types of solar cells is driven by the need for clean and sustainable energy. In this respect dye-sensitized solar cells (DSC) are considered as a promising route for departing from the traditional solid state cells. The physical insight provided by computational modeling may help develop improved DSCs. To this end, it is important to obtain an accurate description of the electronic structure, including the fundamental gaps and level alignment at the dye-TiO2 interface. This requires a treatment beyond ground-state density functional theory (DFT). We present a many-body perturbation theory study, within the G0W0 approximation, of two of the crystalline phases of dye-sensitized TiO2 clusters, reported by Benedict and Coppens, [J. Am. Chem. Soc.JACSAT0002-786310.1021/ja909600w 132, 2938 (2010)]. We obtain geometries in good agreement with the experiment by using DFT with the Tkatchenko-Scheffler van der Waals correction. We demonstrate that even when DFT gives a good description of the valence spectrum and a qualitatively correct picture of the electronic structure of the dye-TiO2 interface, G0W0 calculations yield more valuable quantitative information regarding the fundamental gaps and level alignment. In addition, we systematically investigate the issues pertaining to G0W0 calculations, namely: (i) convergence with respect to the number of basis functions, (ii) dependence on the mean-field starting point, and (iii) the validity of the assumption that the DFT wave function is a good approximation to the quasiparticle wave function. We show how these issues are manifested for dye molecules and for dye-sensitized TiO2 clusters.

Theoretical Investigation of oxides for batteries and fuel cell applications

NASA Astrophysics Data System (ADS)

Ganesh, Panchapakesan; Lubimtsev, Andrew A.; Balachandran, Janakiraman

I will present theoretical studies of Li-ion and proton-conducting oxides using a combination of theory and computations that involve Density Functional Theory based atomistic modeling, cluster-expansion based studies, global optimization, high-throughput computations and machine learning based investigation of ionic transport in oxide materials. In Li-ion intercalated oxides, we explain the experimentally observed (Nature Materials 12, 518-522 (2013)) 'intercalation pseudocapacitance' phenomenon, and explain why Nb2O5 is special to show this behavior when Li-ions are intercalated (J. Mater. Chem. A, 2013,1, 14951-14956), but not when Na-ions are used. In addition, we explore Li-ion intercalation theoretically in VO2 (B) phase, which is somewhat structurally similar to Nb2O5 and predict an interesting role of site-trapping on the voltage and capacity of the material, validated by ongoing experiments. Computations of proton conducting oxides explain why Y-doped BaZrO3 , one of the fastest proton conducting oxide, shows a decrease in conductivity above 20% Y-doping. Further, using high throughput computations and machine learning tools we discover general principles to improve proton conductivity. Acknowledgements: LDRD at ORNL and CNMS at ORNL

Multireference - Møller-Plesset Perturbation Theory Results on Levels and Transition Rates in Al-like Ions of Iron Group Elements

DOE Office of Scientific and Technical Information (OSTI.GOV)

Santana, J A; Ishikawa, Y; Tr�abert, E

2009-02-26

Ground configuration and low-lying levels of Al-like ions contribute to a variety of laboratory and solar spectra, but the available information in databases are neither complete not necessarily correct. We have performed multireference Moeller-Plesset perturbation theory calculations that approach spectroscopic accuracy in order to check the information that databases hold on the 40 lowest levels of Al-Like ions of iron group elements (K through Ge), and to provide input for the interpretation of concurrent experiments. Our results indicate problems of the database holdings on the levels of the lowest quartet levels in the lighter elements of the range studied. Themore » results of our calculations of the decay rates of five long-lived levels (3s{sup 2}3p {sup 2}p{sup o}{sub 3/2}, 3s3p{sup 2} {sup 4}P{sup o} J and 3s3p3d {sup 4}F{sup o}{sub 9/2}) are compared with lifetime data from beam-foil, electron beam ion trap and heavy-ion storage ring experiments.« less

Binary Sequences for Spread-Spectrum Multiple-Access Communication

DTIC Science & Technology

1977-08-01

Massey, J. L., and Uhran, J. J., Jr., "Sub-baud coding," Proceedings of the Thirteenth Annual Allerton Conference on Circuit and System Theory, pp. 539...sequences in a multipl.e access environment," Proceedings of the Thirteenth Annual AIlerton Conference on Circuit and System Theory, pp. 21-27, October...34 Proceedings of the Thirteenth Annual Allertcn Conference on Circuit and System Theory, pp. 548-559, October 1975. Yao, K., *Performance bounds on

Evaluating the Impact of the Number of Satellite Altimeters Used in an Assimilative Ocean Prediction System

DTIC Science & Technology

2009-10-20

standard deviation. The y axis indicates the scaled MB, MB95 MB 1 N N j51 (O j O)2 2 4 3 5 1/2 , (12) or the biweight version, MBbw9 5 MBbw hhO j iibw...RMSEbw9unbiased 5 RMSEbwunbiased hhO j iibw . (15) To investigate the impact of outliers, results from both the Gaussian statistics [Eqs. (12) and

Evaluating the Impact of the Number of Satellite Altimeters Used in an Assimilative Ocean Prediction System

DTIC Science & Technology

2010-01-01

indicates the scaled MB, MB95 MB 1 N N j51 (O j O)2 2 4 3 5 1/2 , (12) or the biweight version, MBbw9 5 MBbw hhO j iibw , (13) and the x axis denotes...RMSEbwunbiased hhO j iibw . (15) To investigate the impact of outliers, results from both the Gaussian statistics [Eqs. (12) and (14)] and the non- parametric

Syntheses and multi-NMR study of fac- and mer-OsO(3)F(2)(NCCH(3)) and the X-ray crystal structure (n = 2) and Raman spectrum (n = 0) of fac-OsO(3)F(2)(NCCH(3)).nCH(3)CN.

PubMed

Hughes, Michael J; Gerken, Michael; Mercier, Hélène P A; Schrobilgen, Gary J

2010-06-07

Dissolution of the infinite chain polymer, (OsO(3)F(2))(infinity), in CH(3)CN solvent at -40 degrees C followed by solvent removal under vacuum at -40 degrees C yielded fac-OsO(3)F(2)(NCCH(3)).nCH(3)CN (n >/= 2). Continued pumping at -40 degrees C with removal of uncoordinated CH(3)CN yielded fac-OsO(3)F(2)(NCCH(3)). Both fac-OsO(3)F(2)(NCCH(3)).nCH(3)CN and fac-OsO(3)F(2)(NCCH(3)) are yellow-brown solids and were characterized by low-temperature (-150 degrees C) Raman spectroscopy. The crystal structure (-173 degrees C) of fac-OsO(3)F(2)(NCCH(3)).2CH(3)CN consists of two co-crystallized CH(3)CN molecules and a pseudo-octahedral OsO(3)F(2).NCCH(3) molecule in which three oxygen atoms are in a facial arrangement and CH(3)CN is coordinated trans to an oxygen atom in an end-on fashion. The Os---N bond length (2.205(3) A) is among the shortest M---N adduct bonds observed for a d(0) transition metal oxide fluoride. The (19)F NMR spectrum of (OsO(3)F(2))(infinity) in CH(3)CN solvent (-40 degrees C) is a singlet (-99.6 ppm) corresponding to fac-OsO(3)F(2)(NCCH(3)). The (1)H, (15)N, (13)C, and (19)F NMR spectra of (15)N-enriched OsO(3)F(2)(NCCH(3)) were recorded in SO(2)ClF solvent (-84 degrees C). Nitrogen-15 enrichment resulted in splitting of the (19)F resonance of fac-OsO(3)F(2)((15)NCCH(3)) into a doublet ((2)J((15)N-(19)F), 21 Hz). In addition, a doublet of doublets ((2)J((19)F(ax)-(19)F(eq)), 134 Hz; (2)J((15)N-(19)F(eq)), 18 Hz) and a doublet ((2)J((19)F(ax)-(19)F(eq)), 134 Hz) were observed in the (19)F NMR spectrum that have been assigned to mer-OsO(3)F(2)((15)NCCH(3)); however, coupling of (15)N to the axial fluorine-on-osmium environment could not be resolved. The nitrogen atom of CH(3)CN is coordinated trans to a fluorine ligand in the mer-isomer. Quantum-chemical calculations at the SVWN and B3LYP levels of theory were used to calculate the energy-minimized gas-phase geometries, vibrational frequencies of fac- and mer-OsO(3)F(2)(NCCH(3)) and of CH(3)CN. The relative stabilities of the mer- and fac-isomers have been determined and are in accordance with the solution NMR assignments.

Theoretical Insights into Direct Methane to Methanol Conversion over Supported Dicopper Oxo Nanoclusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Doan, Hieu A.; Li, Zhanyong; Farha, Omar K.

In this study, the prospect of using copper oxide nanoclusters grown by atomic layer deposition on a porphyrin support for selective oxidation of methane to methanol was examined by means of density functional theory (DFT) calculations. Ab initio thermodynamic analysis indicates that an active site in the form of Cu(μ-O)Cu can be stabilized by activation in O2 at 465K. Furthermore, a moderate methane activation energy barrier (Ea=54kJ/mol) is predicted, and the hydrogen abstraction activity of the active site could be attributed to the radical character of the bridging oxygen. Methanol extraction in this system is limited by a thermodynamic barriermore » to desorption of ΔG=57kJ/mol at 473K; however, desorption can be facilitated by the addition of water in a “stepped conversion” process. Overall, our results indicate similar activity between porphyrin-supported copper oxide nanoclusters and existing Cu-exchanged zeolites and provide a computational proof-of-concept for utilizing functionalized organic linkers in metal-organic frameworks (MOFs) for selective oxidation of methane to methanol.« less

Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maurer, S. A.; Kussmann, J.; Ochsenfeld, C., E-mail: Christian.Ochsenfeld@cup.uni-muenchen.de

2014-08-07

We present a low-prefactor, cubically scaling scaled-opposite-spin second-order Møller-Plesset perturbation theory (SOS-MP2) method which is highly suitable for massively parallel architectures like graphics processing units (GPU). The scaling is reduced from O(N{sup 5}) to O(N{sup 3}) by a reformulation of the MP2-expression in the atomic orbital basis via Laplace transformation and the resolution-of-the-identity (RI) approximation of the integrals in combination with efficient sparse algebra for the 3-center integral transformation. In contrast to previous works that employ GPUs for post Hartree-Fock calculations, we do not simply employ GPU-based linear algebra libraries to accelerate the conventional algorithm. Instead, our reformulation allows tomore » replace the rate-determining contraction step with a modified J-engine algorithm, that has been proven to be highly efficient on GPUs. Thus, our SOS-MP2 scheme enables us to treat large molecular systems in an accurate and efficient manner on a single GPU-server.« less

Comment on "A model for phosphate glass topology considering the modifying ion sub-network" [J. Chem. Phys. 140, 154501 (2014)

NASA Astrophysics Data System (ADS)

Sidebottom, David L.

2015-03-01

In a recent paper, Hermansen, Mauro, and Yue [J. Chem. Phys. 140, 154501 (2014)] applied the temperature-dependent constraint theory to model both the glass transition temperature, Tg, and fragility, m, of a series of binary alkali phosphate glasses of the form (R2O)x (P2 O 5) 1 - x , where R represents an alkali species. Key to their success seems to be the retention of linear constraints between the alkali ion (R+) and the non-bridging oxygens near Tg, which allows the model to mimic a supposed minimum for both Tg(x) and m(x) located near x = 0.2. However, the authors have overlooked several recent studies that clearly show there is no minimum in m(x). We argue that the retention of the alkali ion constraints at these temperatures is unjustified and question whether the model calculations can be revised to meet the actual experimental data. We also discuss alternative interpretations for the fragility based on two-state thermodynamics that can accurately account for its compositional dependence.

Theoretical Insights into Direct Methane to Methanol Conversion over Supported Dicopper Oxo Nanoclusters

DOE PAGES

Doan, Hieu A.; Li, Zhanyong; Farha, Omar K.; ...

2018-04-08

In this study, the prospect of using copper oxide nanoclusters grown by atomic layer deposition on a porphyrin support for selective oxidation of methane to methanol was examined by means of density functional theory (DFT) calculations. Ab initio thermodynamic analysis indicates that an active site in the form of Cu(μ-O)Cu can be stabilized by activation in O2 at 465K. Furthermore, a moderate methane activation energy barrier (Ea=54kJ/mol) is predicted, and the hydrogen abstraction activity of the active site could be attributed to the radical character of the bridging oxygen. Methanol extraction in this system is limited by a thermodynamic barriermore » to desorption of ΔG=57kJ/mol at 473K; however, desorption can be facilitated by the addition of water in a “stepped conversion” process. Overall, our results indicate similar activity between porphyrin-supported copper oxide nanoclusters and existing Cu-exchanged zeolites and provide a computational proof-of-concept for utilizing functionalized organic linkers in metal-organic frameworks (MOFs) for selective oxidation of methane to methanol.« less

Structural and catalytic characterization of a heterovalent Mn(II)Mn(III) complex that mimics purple acid phosphatases.

PubMed

Smith, Sarah J; Riley, Mark J; Noble, Christopher J; Hanson, Graeme R; Stranger, Robert; Jayaratne, Vidura; Cavigliasso, Germán; Schenk, Gerhard; Gahan, Lawrence R

2009-11-02

The binuclear heterovalent manganese model complex [Mn(II)Mn(III)(L1)(OAc)(2)] ClO(4) x H(2)O (H(2)L1 = 2-(((3-((bis(pyridin-2-ylmethyl)amino)methyl)-2-hydroxy-5-methylbenzyl)(pyridin-2-ylmethyl)amino)-methyl)phenol) has been prepared and studied structurally, spectroscopically, and computationally. The magnetic and electronic properties of the complex have been related to its structure. The complex is weakly antiferromagnetically coupled (J approximately -5 cm(-1), H = -2J S(1) x S(2)) and the electron paramagnetic resonance (EPR) and magnetic circular dichroism (MCD) spectra identify the Jahn-Teller distortion of the Mn(III) center as predominantly a tetragonal compression, with a significant rhombic component. Electronic structure calculations using density functional theory have confirmed the conclusions derived from the experimental investigations. In contrast to isostructural M(II)Fe(III) complexes (M = Fe, Mn, Zn, Ni), the Mn(II)Mn(III) system is bifunctional possessing both catalase and hydrolase activities, and only one catalytically relevant pK(a) (= 8.2) is detected. Mechanistic implications are discussed.

Mechanism of the reaction, CH4+O(1D2)→CH3+OH, studied by ultrafast and state-resolved photolysis/probe spectroscopy of the CH4ṡO3 van der Waals complex

NASA Astrophysics Data System (ADS)

Miller, C. Cameron; van Zee, Roger D.; Stephenson, John C.

2001-01-01

The mechanism of the reaction CH4+O(1D2)→CH3+OH was investigated by ultrafast, time-resolved and state-resolved experiments. In the ultrafast experiments, short ultraviolet pulses photolyzed ozone in the CH4ṡO3 van der Waals complex to produce O(1D2). The ensuing reaction with CH4 was monitored by measuring the appearance rate of OH(v=0,1;J,Ω,Λ) by laser-induced fluorescence, through the OH A←X transition, using short probe pulses. These spectrally broad pulses, centered between 307 and 316 nm, probe many different OH rovibrational states simultaneously. At each probe wavelength, both a fast and a slow rise time were evident in the fluorescence signal, and the ratio of the fast-to-slow signal varied with probe wavelength. The distribution of OH(v,J,Ω,Λ) states, Pobs(v,J,Ω,Λ), was determined by laser-induced fluorescence using a high-resolution, tunable dye laser. The Pobs(v,J,Ω,Λ) data and the time-resolved data were analyzed under the assumption that different formation times represent different reaction mechanisms and that each mechanism produces a characteristic rovibrational distribution. The state-resolved and the time-resolved data can be fit independently using a two-mechanism model: Pobs(v,J,Ω,Λ) can be decomposed into two components, and the appearance of OH can be fit by two exponential rise times. However, these independent analyses are not mutually consistent. The time-resolved and state-resolved data can be consistently fit using a three-mechanism model. The OH appearance signals, at all probe wavelengths, were fit with times τfast≈0.2 ps, τinter≈0.5 ps and τslow≈5.4 ps. The slowest of these three is the rate for dissociation of a vibrationally excited methanol intermediate (CH3OH*) predicted by statistical theory after complete intramolecular energy redistribution following insertion of O(1D2) into CH4. The Pobs(v,J,Ω,Λ) was decomposed into three components, each with a linear surprisal, under the assumption that the mechanism producing OH at a statistical rate would be characterized by a statistical prior. Dissociation of a CH4O* intermediate before complete energy randomization was identified as producing OH at the intermediate rate and was associated with a population distribution with more rovibrational energy than the slow mechanism. The third mechanism produces OH promptly with a cold rovibrational distribution, indicative of a collinear abstraction mechanism. After these identifications were made, it was possible to predict the fraction of signal associated with each mechanism at different probe wavelengths in the ultrafast experiment, and the predictions proved consistent with measured appearance signals. This model also reconciles data from a variety of previous experiments. While this model is the simplest that is consistent with the data, it is not definitive for several reasons. First, the appearance signals measured in these experiments probe simultaneously many OH(v,J,Ω,Λ) states, which would tend to obfuscate differences in the appearance rate of specific rovibrational states. Second, only about half of the OH(v,J,Ω,Λ) states populated by this reaction could be probed by laser-induced fluorescence through the OH A←X band with our apparatus. Third, the cluster environment might influence the dynamics compared to the free bimolecular reaction.

Electron solvation by polar molecules: the interaction of Na atoms with solid methanol films studied with MIES and density functional theory calculations.

PubMed

Borodin, A; Höfft, O; Kahnert, U; Kempter, V; Ferro, Y; Allouche, A

2004-05-08

The interaction of Na atoms with CH(3)OH films was studied with metastable impact electron spectroscopy (MIES) under UHV conditions. The films were grown at 90(+/-10) K on tungsten substrates and exposed to Na. Na-induced formation of methoxy (CH(3)O) species takes place, and Na atoms become ionized. At small Na exposures the outermost solvent layer remains largely intact as concluded from the absence of MIES signals caused by the reaction products. However, emission from CH(3)O, located at the film surface, occurs at larger exposures. In the same exposure range also Na species can be detected at the surface. The spectral feature from 3s Na ionization occurs at an energetic position different from that found for metals or semiconductors. The results are compared with density functional theory calculations [see Y. Ferro, A. Allouche, and V. Kempter, J. Chem. Phys. 120, 8683 (2004), preceding paper]. Experiment and theory agree in the energetic positions of the main spectral features from the methanol and sodium ionization. The calculations suggest that the 3s Na emission observed experimentally originates from solvated 3s electrons which are located far from the Na core and become stabilized by solvent molecules. The simultaneous emergence of emission from CH(3)O and from solvated 3s electrons suggests that the delocalization and, consequently, the solvation play an important role in the Na-induced formation of CH(3)O from CH(3)OH. (c) 2004 American Institute of Physics.

Identification of Cha o 3 homolog Cry j 4 from Cryptomeria japonica (Japanese cedar) pollen: Limitation of the present Japanese cedar-specific ASIT.

PubMed

Osada, Toshihiro; Tanaka, Yuki; Yamada, Akira; Sasaki, Eiji; Utsugi, Teruhiro

2018-03-07

About one-third of the Japanese population suffers from Japanese cedar pollinosis, which is frequently accompanied by Japanese cypress pollinosis. Recently, a novel major Japanese cypress pollen allergen, Cha o 3, was discovered. However, whether a Cha o 3 homolog is present in Japanese cedar pollen remains to be determined. Western blot analysis was performed using Cha o 3-specific antiserum. In addition, cloning of the gene encoding Cry j 4 was conducted using total cDNA from the male flower of Japanese cedar trees. Allergen potency and cross-reactivity were investigated using a T-cell proliferation assay, basophil activation test, and ImmunoCAP inhibition assay. A low amount of Cha o 3 homolog protein was detected in Japanese cedar pollen extract. The deduced amino acid sequence of Cry j 4 showed 84% identity to that of Cha o 3. Cross-reactivity between Cry j 4 and Cha o 3 was observed at the T cell and IgE levels. Cry j 4 was discovered as a counterpart allergen of Cha o 3 in Japanese cedar pollen, with a relationship similar to that between Cry j 1-Cha o 1 and Cry j 2-Cha o 2. Our findings also suggest that allergen-specific immunotherapy (ASIT) using Japanese cedar pollen extract does not induce adequate immune tolerance to Cha o 3 due to the low amount of Cry j 4 in Japanese cedar pollen. Therefore, ASIT using Cha o 3 or cypress pollen extract coupled with Japanese cedar pollen extract is required in order to optimally control allergy symptoms during Japanese cypress pollen season. Copyright © 2018 Japanese Society of Allergology. Production and hosting by Elsevier B.V. All rights reserved.

Benefits Analysis Of Alternative Secondary National Ambient ...

EPA Pesticide Factsheets

... These elasticities are comparable 4-154 ... Q *^ M< *ï* *J 2 1- ZU II II II 11 II II II II II II II II II II II II II II II II II II j| II II II Ps || ïo ON < t>- -o rj rs wo -o iiT rjO'Gr'j ...

Analysis of the Extent of Completion of Skin Assessments and Documentation of Risk for Skin Breakdown in the Trauma Patient Who Experiences Hypovolemic Shock Requiring Massive Transfusion Resuscitation and Surgical Intervention

DTIC Science & Technology

1991-01-01

Mawson , A. R., Suarez, E., & Biundo, J . J . (1987). Association between pressure sores. and immobilization in...the immediate post-injury period. Orthopedics, 10(4), 571-573. Mawson , A. R., Biundo, J . J ., Neville, P., Linares, H. A., Winchester, Y. & Lopez, A...8 X2; 4 4 --! Cl) .8- " i ,,_ ll,. "- 4, ’ l _~_ .4I_ o 08 . ° - i*oii t t t.E ’ .".i .= = li eX. o *’ o • a" - = L o. e. o.. w -- E’ -aail IM L_ j

Airborne Hyperspectral Remote Sensing

DTIC Science & Technology

1999-09-30

REFERENCES Davis, C. O., M. Kappus , J. Bowles, J. Fisher, J. Antoniades, and M. Carney, “Calibration, Characterization and first Results with the Ocean...PUBLICATIONS Davis, C. O., M. Kappus , J. Bowles, J. Fisher, J. Antoniades, and M. Carney, “Calibration, Characterization and first Results with the Ocean PHILLS Hyperspectral Imager”, Proceedings of the SPIE, V. 3753, In Press.

Solar treatment of cork boiling and bleaching wastewaters in a pilot plant.

PubMed

Vilar, Vítor J P; Maldonado, Manuel I; Oller, I; Malato, Sixto; Boaventura, Rui A R

2009-09-01

This paper reports on cork boiling and bleaching wastewaters treatment by solar photocatalytic processes, TiO(2)/UV and Fe(2+)/H(2)O(2)/UV (TiO(2)-only for bleaching wastewater), in a pilot plant with compound parabolic collectors. The photo-Fenton reaction (k=0.12L/kJ(UV), r(0)=59.4 mg/kJ(UV)) is much more efficient that TiO(2) photocatalysis and TiO(2)+S(2)O(8)(2-) (k=0.0024 L/kJ(UV), r(0)=1.36 mg/kJ(UV)), leading to 94% mineralization of the bleaching wastewater after 31.5 kJ(UV)/L, consuming 77.1mM of H(2)O(2) (3.0 mmol/kJ(UV)) and using 20 mg/L of iron. For the cork boiling wastewater, after a slow initial reaction rate, the DOC degradation curve shows a first-order kinetics behaviour (k=0.015 L/kJ(UV), r(0)=20.8 mg/kJ(UV)) until 173 kJ(UV)/L ( approximately 300 mgC/L). According to the average oxidation state (AOS), toxicity profiles, respirometry and kinetic results obtained in two solar CPCs plants, the optimal energy dose estimated for phototreatment to reach a biodegradable effluent is 15 kJ(UV)/L and 114 kJ(UV)/L, consuming 33 mM and 151 mM of H(2)OT:/PGN/ELSEVIER/WR/web/00007490/(2), achieving almost 49% and 48% mineralization of the wastewaters, respectively for the cork bleaching and boiling wastewaters.

Direct Production of Propene from the Thermolysis of Poly(β-hydroxybutyrate) (PHB). An Experimental and DFT Investigation.

PubMed

Clark, Jared M; Pilath, Heidi M; Mittal, Ashutosh; Michener, William E; Robichaud, David J; Johnson, David K

2016-01-28

We demonstrate a synthetic route toward the production of propene directly from poly(β-hydroxybutyrate) (PHB), the most common of a wide range of high-molecular-mass microbial polyhydroxyalkanoates. Propene, a major commercial hydrocarbon, was obtained from the depolymerization of PHB and subsequent decarboxylation of the crotonic acid monomer in good yields (up to 75 mol %). The energetics of PHB depolymerization and the gas-phase decarboxylation of crotonic acid were also studied using density functional theory (DFT). The average activation energy for the cleavage of the R'C(O)O-R linkage is calculated to be 163.9 ± 7.0 kJ mol(-1). Intramolecular, autoacceleration effects regarding the depolymerization of PHB, as suggested in some literature accounts, arising from the formation of crotonyl and carboxyl functional groups in the products could not be confirmed by the results of DFT and microkinetic modeling. DFT results, however, suggest that intermolecular catalysis involving terminal carboxyl groups may accelerate PHB depolymerization. Activation energies for this process were estimated to be about 20 kJ mol(-1) lower than that for the noncatalyzed ester cleavage, 144.3 ± 6.4 kJ mol(-1). DFT calculations predict the decarboxylation of crotonic acid to follow second-order kinetics with an activation energy of 147.5 ± 6.3 kJ mol(-1), consistent with that measured experimentally, 146.9 kJ mol(-1). Microkinetic modeling of the PHB to propene overall reaction predicts decarboxylation of crotonic acid to be the rate-limiting step, consistent with experimental observations. The results also indicate that improvements made to enhance the isomerization of crotonic acid to vinylacetic acid will improve the direct conversion of PHB to propene.

15 Mile Road/Edison Corridor Sewer Tunnel Failure Study, Detroit Area, Michigan.

DTIC Science & Technology

1981-01-01

td piezometers...0. CO-j Ii, Z 3r A2 -- Z b 0 0 TSi .- y. LA- W LL -. j~ (L CL c-J ICIA * td 4,L ’o 2 0- ~< Q o A3 LUJ A-J 0C M s OJ 0 L1 o o zn 0 U - -r-< i Hi 0 a...4~ N C) z ’ ) - 0 ’U. J . 0kI .. )1 𔄃 ’J A IA C) LL M0 u . U U0 - _Cz2--- - 0 U 0. 0 w LLI- -1 I- f I 0 0 06 0 0. 0 uj z LLZI A57 ’C A cc~ -- z