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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Effects of Composition and Oxidation States on the Structures of Chromium-Containing Sodium Silicate Glasses: Molecular Dynamics Simulations using Machine Learning Interatomic Potentials

Chromium represents a significant challenge for the vitrification of high-level nuclear waste into silicate and borosilicate glasses due to its low solubility and variable oxidation states, which can limit the waste loading due to promotion of crystallization or phase separation during processing. In this study, we modeled chromium containing silicate glasses using molecular dynamics simulations with three machine learning interatomic potentials (MLIPs), MACE, CHGNet, and PFP were employed, to gain insights on glass composition and oxidation states on the structures of these glasses. One of the goals is to evaluate their ability of these MLIPs to accurately represent the general structure of silicate glasses and chromium local environments as a function of chromium oxidation states. Density Functional Theory (DFT) based calculations and experimental data such as neutron structure factors were used to validate the structural models. It was found that the foundation models of all three MLIPs are able to reproduce general structural features of the sodium silicate glass structure consistent with experimental and DFT data, but only CHGNet and PFP can accurately capture the oxidation states and local environment of chromium: tetrahedral for Cr6+ and octahedral for Cr3+. Furthermore, we studied the effect of varying Cr3+/ Cr6+ (Cr3+/Crtotal) ratio and total chromium content using PFP. Our results show that Cr6+ enhances network polymerization by reducing non-bridging oxygens through Na? charge compensation required due to the formation of chromate (CrO42-) species, while Cr³? acts as a network modifier that disrupts connectivity. System size effects on the structural characteristics and chromium environments were also tested using the PFP potential. This work highlights the importance of careful validation on the precision, transferability, and potential of MLIPs for modeling glasses containing transition metal elements that can exist in multiple oxidation states. It is also encouraging to see the foundational models are all three MLFFs are able to reproduce the basic sodium silicate glass structures, while suggesting additional training or refining is needed to improve the description of more complex systems containing transition metals.

Puga, Christina L.↗
DOE OSTI2014

Long-term evaluation of solid oxide fuel cell candidate materials in a 3-cell generic short stack fixture, Part II: sealing glass stability, microstructure and interfacial reactions.

A generic solid oxide fuel cell stack test fixture was developed to evaluate candidate materials and processing methods under realistic conditions. Part I of the work addressed the stack fixture, seal system and cell performance of a 3-cell short stack tested at 800oC for 6000h. Commercial NiO-YSZ anode-supported thin YSZ electrolyte cells with LSM cathodes were used for assessment and were tested in constant current mode with dilute (~50% H2) fuel versus air. Part II of the work examined the sealing glass stability, microstructure development, interfacial reactions, and volatility issues. Part III of the work investigated the stability of Ce-(Mn,Co) spinel coating, AISI441 metallic interconnect, alumina coating, and cell degradation. After 6000h of testing, the refractory sealing glass YSO77 (Ba-Sr-Y-B-Si) showed desirable chemical compatibility with YSZ electrolyte in that no discernable interfacial reaction was identified, consistent with thermodynamic calculations. In addition, no glass penetration into the thin electrolyte was observed. At the aluminized AISI441 interface, the protective alumina coating appeared to be corroded by the sealing glass. Air side interactions appeared to be more severe than fuel side interactions. Metal species such as Cr, Mn, and Fe were detected in the glass, but were limited to the vicinity of the interface. No alkaline earth chromates were found at the air side. Volatility was also studied in a similar glass and weight loss in a wet reducing environment was determined. Using the steady-state volatility data, the life time (40,000h) weight loss of refractory sealing glass YSO77 was estimated to be less than 0.1 wt%.

sealing glass, AISI441, aluminization, (Mn,Co)-spi↗
DOE OSTI2011

Vacuum ultraviolet and near-infrared excited luminescence properties of Ca{sub 3}(PO{sub 4}){sub 2}:RE{sup 3+}, Na{sup +} (RE=Tb, Yb, Er, Tm, and Ho)

Tb{sup 3+}, Yb{sup 3+}, Tm{sup 3+}, Er{sup 3+}, and Ho{sup 3+} doped Ca{sub 3}(PO{sub 4}){sub 2} were synthesized by solid-state reaction, and their luminescence properties were studied by spectra techniques. Tb{sup 3+}-doped samples can exhibit intense green emission under VUV excitation, and the brightness for the optimal Tb{sup 3+} content is comparable with that of the commercial Zn{sub 2}SiO{sub 4}:Mn{sup 2+} green phosphor. Under near-infrared laser excitation, the upconversion luminescence spectra of Yb{sup 3+}, Tm{sup 3+}, Er{sup 3+}, and Ho{sup 3+} doped samples demonstrate that the red, green, and blue tricolored fluorescence could be obtained by codoping Yb{sup 3+}-Ho{sup 3+}, Yb{sup 3+}-Er{sup 3+}, and Yb{sup 3+}-Tm{sup 3+} in Ca{sub 3}(PO{sub 4}){sub 2}, respectively. Good white upconversion emission with CIE chromaticity coordinates (0.358, 0.362) is achieved by quadri-doping Yb{sup 3+}-Tm{sup 3+}-Er{sup 3+}-Ho{sup 3+} in Ca{sub 3}(PO{sub 4}){sub 2}, in which the cross-relaxation process between Er{sup 3+} and Tm{sup 3+}, producing the {sup 1}D{sub 2}-{sup 3}F{sub 4} transition of Tm{sup 3+}, is found. The upconversion mechanisms are elucidated through the laser power dependence of the upconverted emissions and the energy level diagrams. - Graphical abstract: The CPO:0.25Tb{sup 3+}, 0.25Na{sup +} exhibits a comparable brightness to the commercial Zn{sub 2}SiO{sub 4}:Mn{sup 2+} upon 147 nm excitation. Good white light color is achieved in CPO:Yb{sup 3+}-Tm{sup 3+}-Er{sup 3+}-Ho{sup 3+} under 980 nm excitation. Highlights: > Ca{sub 3}(PO{sub 4}){sub 2}:Tb{sup 3+},Na{sup +} exhibits a comparable brightness with commercial Zn{sub 2}SiO{sub 4}:Mn{sup 2+}. > Red, green and blue colors are achieved in Yb{sup 3+}, Ho{sup 3+}, Er{sup 3+}, Tm{sup 3+} doped Ca{sub 3}(PO{sub 4}){sub 2}. > Good white emission is obtained in Yb{sup 3+}-Ho{sup 3+}-Er{sup 3+}-Tm{sup 3+} quadri-doped Ca{sub 3}(PO{sub 4}){sub 2}. > Ca{sub 3}(PO{sub 4}){sub 2}:Tb{sup 3+}, Yb{sup 3+}, Ho{sup 3+}, Er{sup 3+}, Tm{sup 3+} could be potential phosphors.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Hydrothermal synthesis and luminescent properties of NaLa(MoO{sub 4}){sub 2}:Dy{sup 3+} phosphor

Pompon-like NaLa(MoO{sub 4}){sub 2}:Dy{sup 3+} phosphors have been successfully prepared via a hydrothermal method using ammonia as pH value regulator. The hydrothermal process was carried out under aqueous condition without the use of any organic solvent, surfactant, and catalyst. The experimental results demonstrate that the obtained NaLa(MoO{sub 4}){sub 2}:Dy{sup 3+} phosphor powders are single-phase scheelite structure with tetragonal symmetry. Moreover, the phosphor under the excitation of 390 and 456 nm exhibited blue emission (486 nm) and yellow emission (574 nm), corresponding to the {sup 4}F{sub 9/2}{yields}{sup 6}H{sub 15/2} transition and {sup 4}F{sub 9/2}{yields}{sup 6}H{sub 13/2} transition of Dy{sup 3+} ions, respectively. In addition, the yellow-to-blue emission intensity ratio (Y/B) can be changed with the doped concentration of Dy{sup 3+} ions. All chromaticity coordinates of the obtained NaLa(MoO{sub 4}){sub 2}:Dy{sup 3+} phosphors are located in the white-light region. The results indicate that this kind of phosphor may has potential applications in the fields of near UV-excited and blue-excited white LEDs. - Graphical abstract: It can be seen from the SEM images that a pompon-like shape was obtained with an average diameter of about 1 {mu}m, and it is composed of many nanoflakes. Highlights: Black-Right-Pointing-Pointer Pompon-like NaLa(MoO{sub 4}){sub 2}:Dy{sup 3+} phosphors have been successfully prepared via a hydrothermal method. Black-Right-Pointing-Pointer Blue emission at 486 nm and yellow emission at 574 nm were obtained from the samples. Black-Right-Pointing-Pointer The yellow-to-blue emission intensity ratio (Y/B) can be changed with the doped concentration of Dy{sup 3+} ions. Black-Right-Pointing-Pointer NaLa(MoO{sub 4}){sub 2}:Dy{sup 3+} can be efficiently excited by the blue light and the near ultraviolet light.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Monodisperse and core-shell structured SiO{sub 2}-Lu{sub 2}O{sub 3}:Ln{sup 3+} (Ln=Eu, Tb, Dy, Sm, Er, Ho, and Tm) spherical particles: A facile synthesis and luminescent properties

The core-shell structured SiO{sub 2}-Lu{sub 2}O{sub 3}:Ln{sup 3+} particles were realized by coating the Lu{sub 2}O{sub 3}:Ln{sup 3+} phosphors onto the surface of non-aggregated, monodisperse and spherical SiO{sub 2} particles by the Pechini sol-gel method. The as-synthesized products were characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), energy-dispersive X-ray (EDX) spectra, scanning electron microscopy (SEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HRTEM), photolumiminescence (PL), and low-voltage cathodoluminescence (CL). The results indicate that the 800 Degree-Sign C annealed sample consists of crystalline Lu{sub 2}O{sub 3} shells and amorphous SiO{sub 2} cores, in spherical shape with a narrow size distribution. The as-obtained particles show strong light emission with different colors corresponding to different Ln{sup 3+} ions under ultraviolet-visible light excitation and low-voltage electron beams excitation, which have potential applications in fluorescent lamps and field emission displays. - Graphical Abstract: Representative SEM and TEM images of the core-shell structured SiO{sub 2}-Lu{sub 2}O{sub 3}:Eu{sup 3+} particles; CIE chromaticity diagram showing the emission colors for SiO{sub 2}-Lu{sub 2}O{sub 3}:Ln{sup 3+}; Multicolor emissions of SiO{sub 2}-Lu{sub 2}O{sub 3}:Ln{sup 3+} particles. Highlights: Black-Right-Pointing-Pointer The core-shell particles were realized by coating the phosphors onto the surface of SiO{sub 2} particles. Black-Right-Pointing-Pointer The sample consists of crystalline Lu{sub 2}O{sub 3} shells and amorphous SiO{sub 2} cores. Black-Right-Pointing-Pointer The particles show different light emission colors corresponding to Ln{sup 3+} ions. Black-Right-Pointing-Pointer They have potential applications in fluorescent lamps and field emission displays.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Effect of co-doping Tm{sup 3+} ions on the emission properties of Dy{sup 3+} ions in tellurite glasses

The present work reports the absorption, photoluminescence and decay properties of singly doped Dy{sup 3+} and co-doped Dy{sup 3+}/Tm{sup 3+} ions in TeO{sub 2}+ZnO+K{sub 2}O+CaO (TZKC) glasses prepared by the melt quenching technique. The glassy nature of the host glass has been confirmed by X-ray diffraction analysis and the primary vibrational modes were determined from the Raman spectrum. Judd–Ofelt (JO) analysis has been used to calculate the radiative transition rates, branching ratios and radiative lifetime of the emitting {sup 4}F{sub 9/2} state. The effect of co-doping of different concentrations of Tm{sup 3+} ions on the emission properties of Dy{sup 3+} ions has been investigated. The decay profiles of the {sup 4}F{sub 9/2} level were fitted to double exponential as well as Inokuti–Hirayama (IH) model to determine the energy transfer rates between Dy{sup 3+} and Tm{sup 3+} ions. The energy transfer rates found to increase with the increase of Tm{sup 3+} ions concentration. The chromaticity coordinates and color purity of the emitted light for all glasses were determined. - Graphical abstract: The graphical abstract shows the emission spectra of Dy{sup 3+}, Tm{sup 3+} and Dy{sup 3+}/Tm{sup 3+} co-doped TZKC glasses recorded by exciting at 355 nm wavelength. - Highlights: • Zinc tellurite glasses doped with Dy{sup 3+}, Tm{sup 3+} and Dy{sup 3+}/Tm{sup 3+} ions were prepared. • XRD, DTA and Raman spectral measurements were recorded to know the nature of host. • Energy transfer occurs from Dy{sup 3+} ions to Tm{sup 3+} ions. • The color purity of the emitted light was determined.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Effect of retrapping on the persistent luminescence in strontium silicate orange–yellow phosphor

The orange–yellow long persistent luminescence in Sr{sub 3}SiO{sub 5}:Eu{sup 2+}, Er{sup 3+} with the chromaticity coordination of (0.48, 0.49) can persist for over 20 h above the recognizable intensity level (≥0.32 mcd/m{sup 2}) because of retrapping carriers by the deep traps. The incorporation of Er{sup 3+} into Sr{sub 3}SiO{sub 5}:Eu{sup 2+} generates a large number of shallow traps responsible for the fast decay component as well as deep traps responsible for the decay tail of the LPL. It demonstrates that the retrapping of the carrier released from a trap plays an important role in the persistent luminescence process. - Graphical abstract: LPL decay curves of Sr{sub 3−x−y}SiO{sub 5}:xEu{sup 2+}, yEr{sup 3+} (x=0.0025, y=0, 0.0025). Inset: Orange–yellow emission images recorded using a classic Reflex digital camera with exposure times varying with the persistent luminescence times. Display Omitted - Highlights: • The persistence time of Sr{sub 3}SiO{sub 5}:Eu{sup 2+}, Er{sup 3+} lasts over 20 h above the recognizable intensity level. • The incorporation of Er{sup 3+} into Sr{sub 3}SiO{sub 5}:Eu{sup 2+} generates a large number of shallow traps. • The experimental results provide an evidence for the retrapping process in LPL processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Synthesis, crystal structure and luminescence properties of CaY{sub 2−x}Eu{sub x}Ge{sub 3}O{sub 10} (x=0–2)

The novel red emitting phosphors based on CaY{sub 2−x}Eu{sub x}Ge{sub 3}O{sub 10} (x=0–2) have been prepared using both a conventional solid-state reaction and a synthesis route via EDTA-complexing process. Powder XRD study has revealed that CaY{sub 2−x}Eu{sub x}Ge{sub 3}O{sub 10} (x=0.1–0.8, 2.0) crystallizes in the monoclinic space group P2{sub 1}/c, Z=4. The trivalent europium ions occupy three different sites (4e) with the C{sub 1} symmetry. The phosphors exhibit a strong red emission under excitations at 250 nm and 393 nm. The light emission efficiency depends on the excitation wavelength, the activator content and the method of synthesis. Appropriate CIE chromaticity coordinates for CaY{sub 1.7}Eu{sub 0.3}Ge{sub 3}O{sub 10} are x=0.54 and y=0.29. - Graphical abstract: The room temperature PL and PLE spectra of CaY{sub 1.2}Eu{sub 0.8}Ge{sub 3}O{sub 10} annealed at different temperatures. Display Omitted - Highlights: • The novel red emitting phosphors based on CaY{sub 2−x}Eu{sub x}Ge{sub 3}O{sub 10} have been prepared. • Effect of synthesis conditions on the surface morphology and luminescence properties of CaY{sub 2−x}Eu{sub x}Ge{sub 3}O{sub 10} has been studied. • Optimum dopant concentrations and annealing temperature have been reported.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Crystal structure and luminescence properties of a novel red-emitting phosphor BaAlBO{sub 3}F{sub 2}:Eu{sup 3+}

A series of novel red-emitting phosphors BaAlBO{sub 3}F{sub 2}:xEu{sup 3+} (0.001≤x≤0.08) were first synthesized via a high temperature solid-state reaction. X-ray diffraction and photoluminescence spectroscopy were used to characterize the crystal structure and photoluminescence properties of the phosphor, respectively. The phosphor can be effectively excited with a 395 nm light, and shows a dominant {sup 5}D{sub 0}−{sup 7}F{sub 2} emission with chromatic coordination of 0.628 and 0.372. The optimal doping concentration is about 0.04. Rietveld refinement results and the luminescence behavior of Eu{sup 3+} indicate that the Eu{sup 3+} ion occupies a C{sub 3} symmetry site, and the host BaAlBO{sub 3}F{sub 2} has a hexagonal structure with P-6 space group. In addition, the phosphor could be a potential candidate as red-emitting phosphor for application in white light-emitting diode. - Graphical abstract: The luminescence behavior and Rietveld refinement of BaAlBO{sub 3}F{sub 2}:Eu{sup 3+} indicate that the red-emitting phosphor has potential application in white LED and the host has a hexagonal structure with P-6 space group. - Highlights: • A novel red-emitting phosphor BaAlBO{sub 3}F{sub 2}:Eu{sup 3+} is first synthesized. • The crystal structure of BaAlBO{sub 3}F{sub 2} is confirmed. • The phosphor shows potential application in white LED.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Introducing Eu{sup 2+} into yellow phosphor LiBaB{sub 9}O{sub 15}:Ce{sup 3+}, Dy{sup 3+} as blue emitting source to realize white emission

A series of Dy{sup 3+}, Ce{sup 3+}/Dy{sup 3+}, Eu{sup 2+}/Dy{sup 3+} and Ce{sup 3+}/Eu{sup 2+}/Dy{sup 3+} doping LiBaB{sub 9}O{sub 15} (LBB) phosphors were synthesized via a high temperature solid-state method. LBB:Dy{sup 3+} cannot create light under ultraviolet radiation, however, LBB:Ce{sup 3+}, Dy{sup 3+} can produce yellow emission under 295 nm excitation. The energy transfer occurs from Ce{sup 3+} to Dy{sup 3+} ions via electric dipole-dipole interaction and the critical distance is estimated to be 21.15 Å based on concentration quenching model. Generally, Eu{sup 2+} ion is a sensitizer to Dy{sup 3+} ion, however, there is only the emission of Eu{sup 2+} in LBB:Eu{sup 2+}, Dy{sup 3+}, which means there is no energy transfer from Eu{sup 2+} to Dy{sup 3+} ions. Interestingly enough, when doping Eu{sup 2+} ion into LBB:Ce{sup 3+}, Dy{sup 3+}, white emission can be achieved by increase the blue (350–425 nm) emission intensity. The spectral property, quantum efficiency, CIE chromaticity coordinates and thermal quenching property of LBB:Ce{sup 3+}, Eu{sup 2+}, Dy{sup 3+} are investigated. The results indicate that LBB:Ce{sup 3+}, Eu{sup 2+}, Dy{sup 3+} may be a potential application to white light emitting diodes. - Graphical abstract: LBB:Ce{sup 3+}, Dy{sup 3+} can create white emission by doping Eu{sup 2+} ions. - Highlights: • LBB:Ce{sup 3+}, Dy{sup 3+} can produce white emission by doping Eu{sup 2+} ion. • There is no energy transfer from Eu{sup 2+} to Dy{sup 3+} ions. • Energy transfer occurs from Ce{sup 3+} to Dy{sup 3+} ions. • LBB:Ce{sup 3+}, Eu{sup 2+}, Dy{sup 3+} may be a potential application for white LEDs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A single-composition CaSi{sub 2}O{sub 2}N{sub 2}:RE (RE=Ce{sup 3+}/Tb{sup 3+}, Eu{sup 2+}, Mn{sup 2+}) phosphor nanofiber mat: Energy transfer, luminescence and tunable color properties

CaSi{sub 2}O{sub 2}N{sub 2}:RE (RE = Ce{sup 3+}/Tb{sup 3+}, Eu{sup 2+}, Mn{sup 2+}) phosphor nanofiber mat has been prepared via the electrospinning process and further annealing treatment. The diameter of nanofiber precursors are generally in a range of 400–600 nm, which exhibits smooth and uniform surface morphology. After removing the polymer template by high temperature treatment, the fabricated mats have been transformed into a phosphor film and maintain uniform nanofiber network microstructures. Photoluminescence (PL) properties of CaSi{sub 2}O{sub 2}N{sub 2} phosphor nanofiber mat have been activated by Ce{sup 3+}/Tb{sup 3+}, Eu{sup 2+} and Mn{sup 2+}. The emission color of CaSi{sub 2}O{sub 2}N{sub 2}:Ce{sup 3+}/Tb{sup 3+}, Eu{sup 2+}, Mn{sup 2+} phosphor mats can be adjusted by modifying the concentration of doped Tb{sup 3+}/Mn{sup 2+}/Eu{sup 2+} and the resultant energy transfer process. Owing to the energy transfer of Ce{sup 3+}-Tb{sup 3+}, the emitting color of the phosphor mat can be changed from blue to green. Meanwhile, we still found that the switching of emitting colors from blue to red and blue to yellow can be achieved via the energy transfer of Ce{sup 3+}-Mn{sup 2+} and Ce{sup 3+}-Eu{sup 2+}, respectively. We demonstrated a white light emission phosphor nanofiber mat by using CaSi{sub 2}O{sub 2}N{sub 2} system, which exhibited promising applications for near-UV WLEDs. - Graphical abstract: CIE chromaticity coordinates of CaSi{sub 2}O{sub 2}N{sub 2}:Ce{sup 3+}/Tb{sup 3+}, Eu{sup 2+}, Mn{sup 2+} samples. The lighting optical images with a drive current of 100 mA: three LEDs with nanofiber mats of CaSi{sub 2}O{sub 2}N{sub 2}: 0.02Ce{sup 3+}, 0.03Tb{sup 3+}(b), CaSi{sub 2}O{sub 2}N{sub 2}: 0.02Ce{sup 3+}, 0.01Eu{sup 2+}(c) and CaSi{sub 2}O{sub 2}N{sub 2}: 0.02Ce{sup 3+}, 0.12Mn{sup 2+}(d). Display Omitted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Photoluminescence and semiconductor properties of two novel lanthanide-mercury compounds with one-dimensional chain-like structures

Highlights: • This paper reports two novel lanthanide-mercury compounds with 1D chain. • Diffuse reflectance spectroscopy reveals that they have wide optical band gaps. • One shows red photoluminescence which is assigned to the {sup 5}D{sub 0} → {sup 7}F{sub J} (Eu{sup 3+}). • The other shows green photoluminescence which is assigned to the {sup 5}D{sub 4} → {sup 7}F{sub J} (Tb{sup 3+}). • Energy transfer mechanism is explained by the energy level diagram. - Abstract: Two novel lanthanide-mercury compounds [Ln(IA){sub 3}(H{sub 2}O){sub 2}]{sub n}(Hg{sub 3}Cl{sub 9}){sub n}·4nH{sub 2}O (Ln = Eu (1) and Tb (2); IA = isonicotinic acid) have been synthesized under solvothermal conditions and structurally characterized by single-crystal X-ray diffraction. Both complexes exhibit one-dimensional (1D) chain-like structure with a novel isolated (Hg{sub 3}Cl{sub 9}){sup 3-} anion. Solid-state diffuse reflectance spectroscopy reveals the presence of wide optical band gaps of 2.81 eV and 3.47 eV, suggesting that they are potentially wide band gap organic semiconductor materials. Solid-state photoluminescence measurements uncover that they show red or green light emission bands, respectively. The emission bands can be assigned to the characteristic emission of the 4f electrons intrashell transitions of {sup 5}D{sub 0} → {sup 7}F{sub J} (Eu{sup 3+}, J = 2 and 4) and {sup 5}D{sub 4} → {sup 7}F{sub J} (Tb{sup 3+}, J = 6, 5, 4 and 3), respectively. Energy transfer mechanism is explained by the energy level diagram of Eu{sup 3+} ion, Tb{sup 3+} ion and isonicotinic acid ligand. The title compounds have remarkable CIE chromaticity coordinates of (0.6438, 0.3559) and (0.3172, 0.4773). This suggests that they may be potential candidates with red or green light emitting materials for white light emitting diodes (LEDs).

36 MATERIALS SCIENCE↗
DOE OSTI2014

MgO:Dy{sup 3+} nanophosphor: Self ignition route, characterization and its photoluminescence properties

For the first time series of MgO phosphors doped with different concentrations of Dy{sup 3+} (1–9 mol%) were prepared by solution combustion method using glycine as a fuel. The final products were well characterized by powder X-ray diffraction, Fourier transform infrared spectroscopy, scanning electron microscopy and transmission electron microscopy. The powder X-ray diffraction patterns of the as-formed product show single cubic phase. The crystallite size estimated using Scherrer's method was found to be in the range 5–15 nm and the same was confirmed by transmission electron microscopy result. Photoluminescence properties of Dy{sup 3+} (1–9 mol%) doped MgO for near ultra violet excitation (325 nm) was studied in order to investigate the possibility of its use in white light emitting diode applications. The emission spectra consists of intra 4f transitions of Dy{sup 3+}, namely {sup 4}F{sub 9/2} → {sup 6}H{sub 15/2} (483 nm), and {sup 4}F{sub 9/2} → {sup 6}H{sub 13/2} (573 nm). Further, the emission at 573 nm shows strong yellow emission and can be applied to the yellow emission of phosphor for the application for near ultraviolet excitation. The intensity of yellow emission was attributed to intrinsic defects, especially oxygen-vacancies, which could assist the energy transfer from the MgO host to the Dy{sup 3+} ions. The Commission International De I-Eclairage chromaticity co-ordinates were calculated from emission spectra, the values (x,y) were very close to the National Television System Committee standard value of white emission. Therefore, the present phosphor was highly useful for display applications. - Graphical Abstract: PL emission spectra and CIE diagram of MgO:Dy{sup 3+} nanophosphor. - Highlights: • MgO:Dy{sup 3+} prepared by simple and low cost LCS method at low temperature (400 °C). • Characteristic emission peaks of Dy{sup 3+} ion at ∼ 483 and 573 nm are recorded. • CIE co-ordinate values located in the white region. • Present phosphor was quite useful for display applications.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Cement paste surface roughness analysis using coherence scanning interferometry and confocal microscopy

Scanning electron microscopy and scanning probe microscopy have been used for several decades to better understand the microstructure of cementitious materials. Very limited work has been performed to date to study the roughness of cementitious materials by optical microscopy such as coherence scanning interferometry (CSI) and chromatic confocal sensing (CCS). The objective of this paper is to better understand how CSI can be used as a tool to analyze surface roughness and topography of cement pastes. Observations from a series of images acquired using this technique on both polished and unpolished samples are described. The results from CSI are compared with those from a STIL confocal microscopy technique (SCM). Comparison between both optical techniques demonstrates the ability of CSI to measure both polished and unpolished cement pastes. - Highlights: • Coherence scanning interferometry (CSI) was used to analyze cement paste surfaces. • The results from the CSI were compared with those from a confocal microscopy. • 3D roughness parameters were obtained using the window resizing method. • Polished and unpolished cement pastes were studied.

36 MATERIALS SCIENCE↗
DOE OSTI2010

Novel Dy{sup 3+}-doped Ca{sub 2}Gd{sub 8}(SiO{sub 4}){sub 6}O{sub 2} white light phosphors for Hg-free lamps application

The luminescent properties of Ca{sub 2}Gd{sub 8(1-x)}(SiO{sub 4}){sub 6}O{sub 2}:xDy{sup 3+} (1% {<=} x {<=} 5%) powder crystals with oxyapatite structure were investigated under vacuum ultraviolet excitation. In the excitation spectrum, the peaks at 166 nm and 191 nm of the vacuum ultraviolet region can be assigned to the O{sup 2-} {yields} Gd{sup 3+}, and O{sup 2-} {yields} Dy{sup 3+} charge transfer band respectively, which is consistent with the theoretical calculated value using J{phi}rgensen's empirical formula. While the peaks at 183 nm and 289 nm are attributed to the f-d spin-allowed transitions and the f-d spin-forbidden transitions of Dy{sup 3+} in the host lattice with Dorenbos's expression. According to the emission spectra, all the samples exhibited excellent white emission under 172 nm excitation and the best calculated chromaticity coordinate was 0.335, 0.338, which indicates that the Ca{sub 2}Gd{sub 8}(SiO{sub 4}){sub 6}O{sub 2}:Dy{sup 3+} phosphor could be considered as a potential candidate for Hg-free lamps application.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Novel red phosphors Na{sub 2}CaSiO{sub 4}:Eu{sup 3+} for light-emitting diodes

Highlights: {yields} NCSE phosphors can be efficiently excited by ultraviolet light. {yields} The PL integral intensity of NCSE excited at 393 nm is 1.87 times of Y{sub 2}O{sub 3}:Eu{sup 3+}. {yields} NCSE phosphors have good color saturation and high quantum efficiency. -- Abstract: Novel red phosphors Na{sub 2}CaSiO{sub 4}:xEu{sup 3+} were synthesized using high temperature solid-state reaction and their luminescence characteristics were investigated for the first time. The excitation spectra indicate that the Na{sub 2}CaSiO{sub 4}:xEu{sup 3+} phosphors can be effectively excited by ultraviolet (393 nm) light. The emission spectra of Na{sub 2}CaSiO{sub 4}:xEu{sup 3+} phosphors invariably exhibit four peaks assigned to the {sup 5}D{sub 0}-{sup 7}F{sub J} (J = 1, 2, 3 and 4) transitions of Eu{sup 3+} under 393 nm excitation. The Commission Internationale de l'Eclairage (CIE) chromaticity coordinates and quantum efficiency (QE) are (0.66, 0.34) and 58.9%, respectively. The good color saturation and high quantum efficiency indicate that Na{sub 2}CaSiO{sub 4}:Eu{sup 3+} phosphors are potential candidate for light-emitting diodes.

36 MATERIALS SCIENCE↗
DOE OSTI2011

A potential Eu{sup 3+}-activated Ca{sub 10}K(PO{sub 4}){sub 7} red phosphor for white light-emitting diodes

Highlights: Black-Right-Pointing-Pointer The Ca{sub 10}K(PO{sub 4}){sub 7}:Eu{sup 3+}, K{sup +} can be efficiently excited by near-UV light. Black-Right-Pointing-Pointer The Ca{sub 10}K(PO{sub 4}){sub 7}:Eu{sup 3+}, K{sup +} shows a high brightness upon 393 nm excitation. Black-Right-Pointing-Pointer The addition of Mo{sup 6+} can enhance the emission intensity of Eu{sup 3+}. Black-Right-Pointing-Pointer The Ca{sub 10}K(PO{sub 4}){sub 7}:Eu{sup 3+}, K{sup +} could be a potential candidate for white LEDs. -- Abstract: New red Ca{sub 10}K(PO{sub 4}){sub 7}:Eu{sup 3+}, K{sup +} phosphors were synthesized by solid state reaction and their photoluminescence properties as well as those by co-doping Mo{sup 6+} under near ultraviolet excitation were investigated. From the excitation spectra monitored at 611 nm, it can be seen that the strongest excitation peak is situated at 393 nm, well matching with the emission wavelength of near-ultraviolet chips for white LEDs. Upon 393 nm excitation, the brightness of Ca{sub 9}K(PO{sub 4}){sub 7}:0.5Eu{sup 3+}, 0.5 K{sup +} with the optimal Eu{sup 3+}-doping concentration is about 2.3 times stronger than that of the commercial red Y{sub 2}O{sub 3}:Eu{sup 3+} phosphor. The introducing of Mo{sup 6+}, which results in a possible variety for the excited energy level of the host, can enhance the brightness of Eu{sup 3+} to be maximized by about 15%. The CIE chromaticity coordinates of Ca{sub 9}K(PO{sub 4}){sub 7}:0.5Eu{sup 3+}, 0.5 K{sup +} are calculated to (0.654, 0.345), which are close to the (0.67, 0.33) standard of the National Television System Committee. All the above results indicate Eu{sup 3+}-activated Ca{sub 10}K(PO{sub 4}){sub 7} is a potential candidate for white LEDs.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Rare earth doped LiYbF{sub 4} phosphors with controlled morphologies: Hydrothermal synthesis and luminescent properties

Highlights: ► LiYbF{sub 4} microparticles as an excellent upconverting materials. ► High temperature and long time can favor high crystalline LiYbF{sub 4} microparticles. ► The shape of LiYbF{sub 4} microparticles can be tuned by the molar ratio of EDTA to Yb{sup 3+}. ► Bright green emission can be obtained by changing the doping concentration of Er{sup 3+}. -- Abstract: High quality monodisperse LiYbF{sub 4} microparticles with shape of octahedron had been prepared via a facile hydrothermal route. The crystalline phase, size, morphology and luminescence properties were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), photoluminescence (PL) spectra and Commission Internationale de L’Eclairage (CIE 1931) chromaticity coordinates, respectively. The influences of reaction temperature, reaction time and the molar ratio of EDTA to Yb{sup 3+} on the crystal phases and shapes of as-prepared products had been investigated in detail. The upconversion (UC) luminescence properties of LiYb{sub 1−x}F{sub 4}:xEr{sup 3+} (x =0.1, 0.2, 0.5, 1, 2, 5 and 10 mol%) particles with octahedral microstructures were studied under 976 nm excitation. The results showed that the luminescence colors of the corresponding products could be tuned to bright green by changing the doping concentration of Er{sup 3+} ion. The luminescence mechanisms for the doped Er{sup 3+} ion were thoroughly analyzed, showing great potential in applications such as biolabels, displays and other optical technologies.

36 MATERIALS SCIENCE↗