Structure and Magnetocaloric Effect of B-Doped Mn-Fe-P-Si Compounds

2021 ◽  
Vol 323 ◽  
pp. 152-158
Author(s):  
Shou Yuan Xing ◽  
Song Lin ◽  
Zhi Qiang Song ◽  
Zhi Qiang Ou
Keyword(s):  
Crystal Structure ◽  
Curie Temperature ◽  
Lattice Parameter ◽  
Magnetic Entropy ◽  
Field Change ◽  
X Ray Diffraction ◽  
X Ray ◽  
Diffraction Patterns ◽  
P Type ◽  
Type Crystal

We reported the structural, magnetic and magenetocaloric properties of Mn1.25Fe0.75P0. 50Si0.50Bx(x = 0.01, 0.02 and 0.04) X-ray diffraction patterns show that all compounds crystallize in the hexagonal Fe2P-type crystal structure. Lattice parameter a increases while c decreases with increasing B contents. The Curie temperature of the compounds have been determined, the values are 219, 268 and 323.2 K for x = 0.01, 0.02, 0.04, respectively. The maximum magnetic entropy changes in a field change of 0~1.5 T are 6.1, 5.3 and 3.5J/kg·K for x = 0.01, 0.02 and 0.04, respectively.

scholarly journals Cimetidine, C10H16N6S, form C: crystal structure and modelling of polytypes using the superspace approach

2013 ◽  
Vol 46 (1) ◽  
pp. 99-107 ◽  
Author(s):  
Alla Arakcheeva ◽  
Philip Pattison ◽  
Annette Bauer-Brandl ◽  
Henrik Birkedal ◽  
Gervais Chapuis
Keyword(s):  
Crystal Structure ◽  
Single Molecule ◽  
Lattice Parameter ◽  
X Ray Diffraction ◽  
X Ray ◽  
Large Lattice ◽  
H2 Antagonist ◽  
Powder Samples ◽  
Diffraction Patterns ◽  
Primary Variable

The H2 antagonist cimetidine forms many polymorphs, several of which have resisted structural analysis thus far. Using single-crystal X-ray measurements obtained from synchrotron radiation, the crystal structure of cimetidine form C has been solved. This layered structure crystallizes in space groupC2/cwith an unusually large lattice parameter,a= 82.904 Å. The thickness of each layerLis equal toa′ =a/6 = 13.82 Å, anda= 6a′ originates from a sixfoldLLLL′L′L′ sequence withLandL′ differing by 0.5b. This packing is reminiscent of polytypic stacking in metals. A (3 + 1)-dimensional superspace model is derived and used to explain and predict many polytypic modifications. This model is characterized by (i) the (3 + 1)-dimensional symmetry groupX2/c(α0γ)00, whereX= 0\textstyle{1 \over 2}0\textstyle{1 \over 2}; (ii) the lattice parametera′ and modulation vectorq= 1/n(a′*); (iii) the atomic positions of a single molecule of cimetidine form C; (iv) the primary variable, 1/n. The model reproduces the previously solved structure, the 6M polytype, and generates the related polytypesnM with lattice parameteranM =na′ forn= 1, 2, 3, 4 and 5. A comparison of powder X-ray diffraction patterns available for cimetidine form C with those simulated for thenM polytypes suggests that the powder samples published previously probably contain a mixture of various polytypes.

scholarly journals Diffraction Pattern Simulation of Crystal Structure towards the Ionic Radius Changes Via Vesta Program

2019 ◽  
Vol 1 (2) ◽  
pp. 132-139
Author(s):  
Ari Sulistyo Rini
Keyword(s):  
Crystal Structure ◽  
Diffraction Pattern ◽  
Ionic Radius ◽  
Lattice Parameter ◽  
Peak Position ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Information ◽  
Diffraction Patterns ◽  
The Relationship

The Simulations of X-ray diffraction patterns of MgO, BaO and ZnS ceramics were successfully performed by VESTA program, based on the crystal structures visualization. The aim of this research was to obtain the relationship between ionic radius to the diffraction pattern. The X-ray diffraction pattern was generated from visualization of the crystal structure. The crystal structure information was obtained from JCPDS data which contained lattice parameter, atomic coordinate and the space group. The X-ray diffraction pattern parameters which are taken into account in this research are diffraction angle of 2 Theta and Intensity. The results indicated that the peak position and intensity of the diffraction pattern are influenced by ionic radius of the cations. Structural transformation was also detected from this simulation.

scholarly journals Deep learning for visualization and novelty detection in large X-ray diffraction datasets

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Lars Banko ◽  
Phillip M. Maffettone ◽  
Dennis Naujoks ◽  
Daniel Olds ◽  
Alfred Ludwig
Keyword(s):  
Thin Film ◽  
Crystal Structure ◽  
Artificial Intelligence ◽  
Deep Learning ◽  
Novelty Detection ◽  
Structural Similarity ◽  
X Ray Diffraction ◽  
X Ray ◽  
Diffraction Patterns ◽  
Post Hoc

AbstractWe apply variational autoencoders (VAE) to X-ray diffraction (XRD) data analysis on both simulated and experimental thin-film data. We show that crystal structure representations learned by a VAE reveal latent information, such as the structural similarity of textured diffraction patterns. While other artificial intelligence (AI) agents are effective at classifying XRD data into known phases, a similarly conditioned VAE is uniquely effective at knowing what it doesn’t know: it can rapidly identify data outside the distribution it was trained on, such as novel phases and mixtures. These capabilities demonstrate that a VAE is a valuable AI agent for aiding materials discovery and understanding XRD measurements both ‘on-the-fly’ and during post hoc analysis.

CRYSTAL STRUCTURE OF ZIRCONIUM TRICHLORIDE

1964 ◽  
Vol 42 (10) ◽  
pp. 1886-1889 ◽  
Author(s):  
B. Swaroop ◽  
S. N. Flengas
Keyword(s):  
Crystal Structure ◽  
Room Temperature ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Main Cell ◽  
Diffraction Patterns

The crystal structure of zirconium trichloride was determined from X-ray diffraction patterns. Zirconium trichloride belongs to the [Formula: see text]space group. The dimensions of the main cell at room temperature are: a = 5.961 ± 0.005 Å and c = 9.669 ± 0.005 Å.The density of zirconium trichloride was measured and gave the value of 2.281 ± 0.075 g/cm3 while, from the X-ray calculations, the value was found to be 2.205 g/cm3.

scholarly journals VISUALISASI STRUKTUR KRISTAL KERAMIK PEROVSKITE MENGGUNAKAN VESTA

2018 ◽  
Vol 15 (1) ◽  
pp. 46
Author(s):  
Sundami Restiana ◽  
Ari Sulistyo Rini
Keyword(s):  
Crystal Structure ◽  
Diffraction Pattern ◽  
Critical Concentration ◽  
Ceramic Materials ◽  
Lattice Parameter ◽  
Peak Position ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Information ◽  
Software Program

Visualization of crystal structures and simulation of X-ray diffraction patterns of perovskite ceramic was successfully performed by VESTA software programs. The purpose of this research is to obtain the relation of lattice parameter, and composition to the diffraction pattern. The software program produces crystal structure information and a representative X-ray diffraction pattern for the ceramic materials. The program needs several input parameters such as the coordinates of each constituent atom, lattice parameters, and space symmetry. The obtained output of the software program are in the form of diffraction pattern graph and crystal structure data which gives the description of the profile and type (phase) of ceramic material. The results showed that the peak position and intensity of the diffraction pattern are influenced by the arrangement of  the atoms within the unit cell. The addition of impurity atoms such as Sr on the Ba side in BaTiO3 causes the BaTiO3 structure changes from Orthorombic (a≠b≠c) to Tetragonal (a=b≠c) structure. Based on the simulation, it can be predicted that the critical concentration of the change of structure occur at Sr concentration about 0.4.

scholarly journals Ferromagnetic Order in the Intermetallic Alloys laNi5-xMgx

2012 ◽  
Vol 29 (1) ◽  
pp. 50
Author(s):  
D.N Ba ◽  
L.T Tai ◽  
N.T Trung ◽  
N.T Huy
Keyword(s):  
Magnetic Properties ◽  
Curie Temperature ◽  
Room Temperature ◽  
Single Phase ◽  
Chemical Doping ◽  
Intermetallic Alloys ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ferromagnetic Order ◽  
Diffraction Patterns

The influences of the substitution of Ni with Mg on crystallographic and magnetic properties of the intermetallic alloys LaNi5-xMgx (x ≤ 0.4) were investigated. The X-ray diffraction patterns showed that all samples were of single phase, and the lattice parameters, a and c, decreased slightly upon chemical doping. LaNi5 is well known as an exchange-enhanced Pauli paramagnet. Interestingly, in LaNi5-xMgx, the ferromagnetic order existed even with a small amount of dopants; the Curie temperature reached the value of room temperature for x = 0.2, and enhanced with increasing x.

Effect of Sintering Temperatures and Ba/Ti Ratio on Dielectric Properties of BaTiO3 Ceramic

2013 ◽  
Vol 750-752 ◽  
pp. 506-511
Author(s):  
Yuan Yuan Li ◽  
Gui Xia Dong ◽  
Bi Yan Zhu ◽  
Qiu Xiang Liu ◽  
Di Wu
Keyword(s):  
Crystal Structure ◽  
Dielectric Properties ◽  
Curie Temperature ◽  
Sintering Temperature ◽  
Solid Phase ◽  
Solid Phase Reaction ◽  
Phase Reaction ◽  
X Ray Diffraction ◽  
X Ray ◽  
Method Effect

As a research object, the samples with various Ba/Ti ratios (Ba/Ti=0.95~1.05) were synthesized by solid phase reaction method. Effect of sintering temperatures and Ba/Ti ratio on dielectric properties and crystal structure of BaTiO3ceramic were investigated. Crystal structure and crystal phase composition were investigated by scanning electron microscopy and X-ray diffraction. The dielectric properties were studied by Agilent 4294A at 1 kHz. The results show that the BaTiO3ceramic has high permittivity and dielectric loss at 1340°C. The permittivity of BaTiO3ceramic with Ba/Ti=0.95 change small as the sintering temperatures vary at 1320°C. With the increasing of Ba/Ti ratio, the Curie temperature first increases and then decreases as the sample sintering at 1320°C. When Ba/Ti=1, the Curie temperature increase with the sintering temperature increasing.

Structural and phase equilibria studies in the system Pt-Fe-Cu and the occurrence of tulameenite (Pt2FeCu)

1985 ◽  
Vol 49 (353) ◽  
pp. 547-554 ◽  
Author(s):  
M. Shahmiri ◽  
S. Murphy ◽  
D. J. Vaughan
Keyword(s):  
Crystal Structure ◽  
Solid Solution ◽  
Critical Temperature ◽  
Grain Boundary ◽  
Phase Region ◽  
X Ray Diffraction ◽  
Two Phase ◽  
Slow Cooling ◽  
X Ray ◽  
Diffraction Patterns

AbstractThe crystal structure and compositional limits of the ternary compound Pt2FeCu (tulameenite), formed either by quenching from above the critical temperature of 1178°C or by slow cooling, have been investigated using X-ray diffraction, transmission electron microscopy, differential thermal analysis and electron probe microanalysis.The crystal structure of Pt2FeCu, established using electron density maps constructed from the measured and calculated intensities of X-ray diffraction patterns of powdered specimens, has the (000) and (½½0) lattice sites occupied by Pt atoms and the (½0½) and (0½½) sites occupied by either Cu or Fe atoms in a random manner. The resulting face-centred tetragonal structure undergoes a disordering transformation at the critical temperature to a postulated non-quenchable face-centred cubic structure. Stresses on quenching, arising from the ordering reaction, are relieved by twinning along {101} planes or by recrystallization along with deformation twinning; always involving grain boundary fracturing.Phase relations in the system Pt-Fe-Cu have been investigated through the construction of isothermal sections at 1000 and 600°C. At 1000°C there is an extensive single phase region of solid solution around Pt2FeCu and extending to the binary composition PtFe. At 600°C the composition Pt2FeCu lies just outside this now reduced area of solid solution in a two-phase field. Comparison of the experimental results with data for tulameenite suggests that some observed compositions may be metastably preserved. The occurrence of fine veinlets of silicate or other gangue minerals in tulameenite is suggested to result from grain boundary fracturing on cooling below the critical temperature of 1178°C and to be evidence of a magmatic origin.

Structural and optical properties of Ba(Co1−xZnx)SiO4 (x = 0.2, 0.4, 0.6, 0.8)

2019 ◽  
Vol 34 (3) ◽  
pp. 242-250 ◽  
Author(s):  
J. Anike ◽  
R. Derbeshi ◽  
W. Wong-Ng ◽  
W. Liu ◽  
D. Windover ◽  
...  
Keyword(s):  
Lattice Parameter ◽  
X Ray Diffraction ◽  
Powder Diffraction File ◽  
Visible Absorption ◽  
X Ray ◽  
Lattice Volume ◽  
Uv Visible ◽  
Diffraction Patterns ◽  
Pattern Determination ◽  
Bright Blue

Structural characterization and X-ray reference powder pattern determination have been conducted for the Co- and Zn-containing tridymite derivatives Ba(Co1−xZnx)SiO4 (x = 0.2, 0.4, 0.6, 0.8). The bright blue series of Ba(Co1−xZnx)SiO4 crystallized in the hexagonal P63 space group (No. 173), with Z = 6. While the lattice parameter “a” decreases from 9.126 (2) Å to 9.10374(6) Å from x = 0.2 to 0.8, the lattice parameter “c” increases from 8.69477(12) Å to 8.72200(10) Å, respectively. Apparently, despite the similarity of ionic sizes of Zn2+ and Co2+, these opposing trends are due to the framework tetrahedral tilting of (ZnCo)O4. The lattice volume, V, remains comparable between 626.27 Å3 and 626.017 (7) Å3 from x = 0 to x = 0.8. UV-visible absorption spectrum measurements indicate the band gap of these two materials to be ≈3.3 and ≈3.5 eV, respectively, therefore potential UV photocatalytic materials. Reference powder X-ray diffraction patterns of these compounds have been submitted to be included in the Powder Diffraction File (PDF).

The X-Ray Powder Diffraction Patterns and Crystal Structure for Al2M3Y(M=Cu, Ni)

2014 ◽  
Vol 950 ◽  
pp. 48-52
Author(s):  
De Gui Li ◽  
Ming Qin ◽  
Liu Qing Liang ◽  
Zhao Lu ◽  
Shu Hui Liu ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Hexagonal Structure ◽  
Argon Atmosphere ◽  
X Ray Diffraction ◽  
High Quality ◽  
X Ray ◽  
Arc Melting ◽  
Diffraction Patterns

The Al2M3Y(M=Cu, Ni) compound was synthesized by arc melting under argon atmosphere. The high-quality powder X-ray diffraction data of Al2M3Y have been presented. The refinement of the X-ray diffraction patterns for the Al2M3Y compound show that the Al2M3Y has hexagonal structure, space groupP6/mmm(No.191), with a = b = 5.1618(2) Å, c = 4.1434(1) Å,V= 95.6 Å3,Z= 1,ڑx= 5.7922 g/cm3,F30= 155.5(0.0057, 34), RIR = 2.31 for Al2Cu3Y, and with a = b = 5.0399(1) Å, c = 4.0726(1) Å,V= 89.59 Å3,Z= 1,ڑx= 5.9118 g/cm3,F30= 135.7(0.0072, 30), RIR = 2.54 for Al2Ni3Y.

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