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It is applicable to many sciences such as Condensed Matter Physics, Chemistry, Biology, Material Science, Surfaces and Geology.
In recent years, ab-initio techniques based on band structure calculations have played a leading role.
The electronic structures of ScPd3 and YPd3 are calculated self-consistently by the Linear-Muffin-Tin-Orbitals (LMTO) method [3].
Calculated values of elastic constants (C11, C12, C44), Cauchy’s Pressure, Young’s modulus (E), shear modulus (GH), Anisotropic ratio (A), Poisson’s ratio (σ) and B/GH of LuPd3 in AuCu3 structure.
The electronic band structure of LuPd3 exhibits a metallic character.

Development of �ew Red Phosphor �a3YSi2O7:Eu 3+ for a white LED Shinichiro Kousaka 1, Kenji Toda 1,3, Tadashi Ishigaki3, Kazuyoshi Uematsu2, Mineo Sato 2,3 1 Graduate school of Science and Technology, Niigata University, Niigata 950-2181, Japan 2 Department of Chemistry and Chemical Engineering, Niigata University, Niigata 950-2181, Japan 3 Center for Transdisciplinary Research, Niigata University, Niigata 950-2181, Japan Keywords: n-UV LED, Red phosphor, Silicate, Crystal Structure ABSTRACT New red phosphors Na3YSi2O7:Eu 3+ was prepared by a conventional solid-state reaction.
RESULT A�D DISCUSSIO� Figure 1 shows the crystal structure of Na3YSi2O7 [3].
This structure has two-dimensional arrangement of Y sites.
The samples have isotypic crystalline Na3YSi2O7 structure.
Crystal structure of Na3YSi2O7. 10 20 30 40 50 60 70 Na3(Y0.99Eu0.01)Si2O7 Na3YSi2O7-simulation 2θ/deg.

Sadjadi1,d 1Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran 2Department of Chemistry, varamin-Pishva Branch, Islamic Azad university, Varamin, Iran ainfo@karim-zare.com (corresponding author), bnmolahasani@gmail.com, cNfarhadyar@gmail.com,. dms.sadjad@gmail.com Keywords: ZnO nanorod; Blue-green emission; Absorption edge; Photoluminescence spectra.
The results revealed well crystallized hexagonal structure possessing a perfect and ideal growth habits of wurtzite zinc oxide grown along the [001] direction in preference in both the cases.
Photoluminescence (PL) spectra were used to study ZnO and silica coated ZnO nanorod electronic structure, which resulted in an obvious enhanced blue-green emission for ZnO nanorod and an intense red emission with a very low UV intensity for the silica coated nanorods.
The structure, composition and optical properties of the samples were determined by FTIR, XRD, EDAX, and UV-VIS analysis.

These steels were containing relatively high Carbon and Manganese contents which led to welding problems and subsequent structure failures.
During SAW, weld-metal chemistry is determined mainly by welding consumables and operating variables, other secondary factors being joint design, heat input of welding and weld thermal history [16, 17].
Then fabrication of structures from HSLA steels without preheating is one of the main problems of arc welding at present.
Gupta: Effect of submerged arc welding parameters and fluxes on element transfer behaviour and weld-metal chemistry, Journal of Materials Processing Technology, vol. 40, p.195-211, (1994)
Coe: The Chemistry of Submerged Arc Welding Fluxes, The Welding Institute Research Report, 39/1977/M, London, (1977), p. 1–61

As is known, the properties of natural raw materials can be changed by the modification of their structure using different organic and inorganic substances.
The structure formation processes in the phase of modified materials were studied on thermoanalyzer STA 449 C Jupiter produced by Netzsch Company using the method of synchronous thermal analysis.
Chemistry and Technology of Water.
Chemistry (Khimiya – in Russian), Leningrad, 1960
Chemistry (Khimiya – in Russian), Moscow, 1978

Synthesis of Nanocrystalline TiO2 by the Extraction-Pyrolytic Method and its Phase Transformation in the Presence of Gadolinium Regina Burve1,a*, Vera Serga1,b, Aija Krumina1,c 1Institute of Inorganic Chemistry, Faculty of Materials Science and Applied Chemistry, Riga Technical University, P.
In nature TiO2 has three polymorphic crystalline modifications: metastable anatase (tetragonal structure) and brookite (orthorhombic structure), and stable rutile (tetragonal structure).
Todorovsky, Crystal structure, morphology and photocatalytic activity of modified TiO2 and of spray-deposited TiO2 films, Catal. 151 (2010) 14-20
Popov, Impact of Gadolinium on the Structure and Magnetic Properties of Nanocrystalline Powders of Iron Oxides Produced by the Extraction-Pyrolytic Method, Materials. 13 (2020) 4147-4157
Sharlo, Methods of analytical chemistry (volume 2), Himija, Moskva, 1969, 1029-1035 (in Russian)

A reliable model of five parameters for predicting the of esters was established, which can provide some help for engineering to predict the based on only their molecular structures.
Once a reliable model has been obtained, it is possible to use it to predict the for other structures not yet measured or even not yet prepared.
For all of the 127 esters, 1481 molecular descriptors were calculated, which encoded different aspects of the molecular structure and consist of electronic, thermodynamic, spatial, and structural descriptors.
This study can provide some help for predicting the based on only their molecular structures to engineering.
European Journal of Medicinal Chemistry, 2007 (42) 81-86

Influence of the Mole Ratio of Salt to Alkali on the Surface Structure of SnO2 Thin Film Yue Liu1, Ge Xiong1, Yan Yang1, Long He1, Meihua Chen1, Jieguang Song1,2,a, Lin Chen2,b, Songlin Guo1, Yuening Qin3,c 1Key Laboratory for Industrial Ceramics of Jiangxi Province, School of Materials and Chemistry Engineering, Pingxiang University, Pingxiang 337055 China 2Engineering & Technology Research Center for Environmental Protection Materials and Equipment of Jiangxi Province, School of Materials and Chemistry Engineering, Pingxiang University, Pingxiang 337055 China 3Xiangsihu College of Guangxi University for Nationalities, Nanning 530008 China asjg825@163.com, brymw27@163.com, c274023049 @qq.com Keywords: SnO2 film; molar ratio of salt to alkali; FTO; hydrothermal precipitation method Abstract.
In this study, the effects of molar ratio of salt to alkali on the surface structure of tin oxide nanofilms were studied.
The flatness of the film surface is good but cannot provide the convex structure.
This structure also leads to the increase in the internal stress between the film and the conductive glass and cannot form with the further increase of the alkaline solution; the reaction driving force increases, the reaction of tin oxide formed in the process will release additional energy, and thus the formation of tin oxide fold structure and pore structure is more noticeable.
This result provides easy formation of a fibrous structure.

Gas response for ethanol of SnO2 nanorods as sensing materials Yuehuan Li 1,2,a, Yongjun Liu3,b, Xuechun Xiao1,c, Huen Kan1,d, Heyun Zhao1,e,* 1 Department of Materials Science and Engineering, Yunnan University, Kunming 650091, China 2 School of Pharmacy and Chemistry, Dali College, Dali 671200, China 3 Advanced Analysis and Measurment Center of Yunnan University, Kunming 650091, China aloneman2@163.com, byjliu@ynu.edu.cn, cxchxiao@ynu.edu.cn, dhekan@ynu.edu.cn, e*hyzhao@ynu.edu.cn Keywords: Nanorods, Rutile structure, Tin oxide, Sensor, Sensing properties Abstract.
SnO2 nanorods with rutile structure were successfully synthesized by solid state reaction in the presence of NaCl-KCl.
The crystalline structures and morphologies of SnO2 nanorods were characterized by X-ray diffraction (XRD) using a D/MAX-RA diffractometer with Cu Kα radiation (λ=1.5418Å) and a JEM-200CX TEM.
From the image we can see, most rod-like structures have regular morphology, and the lengths are in the range of 1and several micrometers.
It can be seen that the product mainly consists of solid rod-like structures with diameters ~20 nm and lengths up to several micrometers.

Overall, the actual value is still relatively close to the theoretical value, indicating that rare earth ions enter the host lattice structure well.
Spectral analysis The absorption spectrum of Eu3+: CaF2 is mainly determined by the energy level structure of the europium ion.
Wang et al., "Mechanistic Study of the Persistent Luminescence of CaAl2O4:Eu,Nd," Chemistry of Materials, Vol. 27, no. 6. 2015, pp. 2195-202
Patriarche et al., "Synthesis and optical characterizations of undoped and rare-earth-doped CaF2 nanoparticles," Journal of Solid State Chemistry, Vol. 179, no. 8. 2006, pp. 2636-44
Verhoeven, "The emission spectrum and the radiative lifetime of Eu3+ in luminescent lanthanide complexes," Physical Chemistry Chemical Physics, Vol. 4, no. 9. 2002, pp. 1542-8