NaGaI3O9F: A new alkali metal gallium iodate combined with IO3- and IO3F2- units

2021 ◽  
Author(s):  
Dandan Wang ◽  
Pifu Gong ◽  
Xinyuan Zhang ◽  
Zheshuai Lin ◽  
Zhanggui Hu ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Optical Materials ◽  
Birefringent Crystals

Birefringent crystals are very important optical materials, which are widely used in the fields of optics and communication. In this work, we reported a new iodate, NaGaI3O9F, synthesized by the...

Turning diamondoids into nonlinear optical materials by alkali metal Substitution: A DFT investigation

2021 ◽  
Vol 142 ◽  
pp. 107231
Author(s):  
Palwasha Khan ◽  
Tariq Mahmood ◽  
Khurshid Ayub ◽  
Sobia Tabassum ◽  
Mazhar Amjad Gilani
Keyword(s):  
Alkali Metal ◽  
Optical Materials ◽  
Nonlinear Optical ◽  
Nonlinear Optical Materials ◽  
Metal Substitution

scholarly journals A New Strategy of bi-Alkali Metal Doping to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic Stability

2021 ◽  
Author(s):  
Rimsha Baloach ◽  
Khurshid Ayub ◽  
Tariq Mahmood ◽  
Anila Asif ◽  
Sobia Tabassum ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Thermodynamic Stability ◽  
Optical Materials ◽  
Nonlinear Optical ◽  
Nonlinear Optical Response ◽  
Nonlinear Optical Materials ◽  
Boron Phosphide ◽  
Metal Atoms ◽  
Metal Doped ◽  
Homo Lumo

Abstract Nonlinear optical materials possess high rank in fields of optics owing to their impacts, utilization and extended applications in industrial sector. Therefore, design of molecular systems with high nonlinear optical response along with high thermodynamic stability is a dire need of this era. Hence, the present study involves investigation of bi-alkali metal doped boron phosphide nanocages M2@B12P12 (M = Li, Na, K) in search of stable nonlinear optical materials. The investigation includes execution of geometrical and opto-electronic properties of complexes by means of density functional theory (DFT) computations. Bi-doped alkali metal atoms introduce excess of electrons in the host B12P12 nanocage. These electrons contribute towards the formation of new HOMO, thus reducing HOMO-LUMO gaps. The reduced HOMO-LUMO gap ranges from 0.63eV to 3.69eV. The diffused excess electrons also come up with increased hyperpolarizability values of complexes i.e. up to 4.0×104au. TD-DFT calculations have been performed to examine crucial transition states and for UV-VIS analysis. IR and DOS spectra have been plotted to support our obtained results. Non covalent interaction (NCI) calculations along with quantum theory of the atoms in molecules (QTAIM) analysis were carried out to understand the bonding interactions between alkali metal atoms and B12P12 nanocage. All obtained results suggest bi-alkali metal doped nanocages as exceptionally stable materials with improved NLO response and superb candidates for their vast applications in optics.

Modeling fine particles and alkali metal compound behavior in a kraft recovery boiler

TAPPI Journal ◽  
2012 ◽  
Vol 11 (7) ◽  
pp. 9-14 ◽  
Author(s):  
AINO LEPPÄNEN ◽  
ERKKI VÄLIMÄKI ◽  
ANTTI OKSANEN
Keyword(s):  
Alkali Metal ◽  
Computational Models ◽  
Fine Particles ◽  
Black Liquor ◽  
Melting Behavior ◽  
Metal Compound ◽  
Effect Of Temperature ◽  
Particle Model ◽  
Boiler Furnace ◽  
Recovery Boiler

Under certain conditions, ash in black liquor forms a locally corrosive environment in a kraft recovery boiler. The ash also might cause efficiency losses and even boiler shutdown because of plugging of the flue gas passages. The most troublesome compounds in a fuel such as black liquor are potassium and chlorine because they change the melting behavior of the ash. Fouling and corrosion of the kraft recovery boiler have been researched extensively, but few computational models have been developed to deal with the subject. This report describes a computational fluid dynamics-based method for modeling the reactions between alkali metal compounds and for the formation of fine fume particles in a kraft recovery boiler furnace. The modeling method is developed from ANSYS/FLUENT software and its Fine Particle Model extension. We used the method to examine gaseous alkali metal compound and fine fume particle distributions in a kraft recovery boiler furnace. The effect of temperature and the boiler design on these variables, for example, can be predicted with the model. We also present some preliminary results obtained with the model. When the model is developed further, it can be extended to the superheater area of the kraft recovery boiler. This will give new insight into the variables that increase or decrease fouling and corrosion

Structural/Property Relationships for Optical Materials

1993 ◽  
Vol 329 ◽  
Author(s):  
Vivien D.
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Electronic Structure ◽  
Chemical Composition ◽  
Field Strength ◽  
Optical Materials ◽  
Site Occupancy ◽  
Laser Materials ◽  
Crystal Field Strength ◽  
The Matrix

AbstractIn this paper the relationships between the crystal structure, chemical composition and electronic structure of laser materials, and their optical properties are discussed. A brief description is given of the different laser activators and of the influence of the matrix on laser characteristics in terms of crystal field strength, symmetry, covalency and phonon frequencies. The last part of the paper lays emphasis on the means to optimize the matrix-activator properties such as control of the oxidation state and site occupancy of the activator and influence of its concentration.

Electronic structure of alkali metal chalcogenides

2015 ◽  
Vol 38 (0) ◽  
pp. 70-81
Author(s):  
Д. И. Блецкан ◽  
В. В. Вакульчак ◽  
А. В. Лукач
Keyword(s):  
Electronic Structure ◽  
Alkali Metal ◽  
Metal Chalcogenides
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