scholarly journals Structural transitions in Pb(In1∕2Nb1∕2)O3 under pressure

2015 ◽  
Vol 05 (04) ◽  
pp. 1550033 ◽  
Author(s):  
Muhtar Ahart ◽  
Maddury Somayazulu ◽  
Seiji Kojima ◽  
Naohiko Yasuda ◽  
Sergey Prosandeev ◽  
...  
Keyword(s):  
Structural Change ◽  
Ground State ◽  
First Principles ◽  
Room Temperature ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
Diffraction Patterns ◽  
Pressure Evolution ◽  
Linear Compressibility

Room-temperature Raman scattering and x-ray diffraction measurements together with first-principles calculations were employed to investigate the behavior of disordered Pb(In[Formula: see text]Nb[Formula: see text]O3 (PIN) under pressure up to 50[Formula: see text]GPa. Raman spectra show broad bands but a peak near the 380[Formula: see text]cm[Formula: see text] increases its intensity with pressure. The linewidth of the band at 550[Formula: see text]cm[Formula: see text] also increases with pressure, while two of the Raman peaks merge above 6[Formula: see text]GPa. Above 16[Formula: see text]GPa, we observe additional splitting of the band at 50[Formula: see text]cm[Formula: see text]. The pressure evolution of the diffraction patterns for PIN shows obvious Bragg peaks splitting above 16[Formula: see text]GPa; consistent with a symmetry lowering transition. The transition at 0.5[Formula: see text]GPa is identified as a pseudo-cubic to orthorhombic (Pbam) structural change whereas the transition at 16[Formula: see text]GPa is isostructure and associated with changes in linear compressibility and octahedral titling, and the transition at 30[Formula: see text]GPa is associated to an orthorhombic to monoclinic change. First-principles calculations indicate that the Pbam structure is ground state with antiferrodisdortion consistent with experiment.

Physical and Mechanical Properties of Cement Paste Were Used Partially with Fly Ash and Kaolin Waste

2017 ◽  
Vol 866 ◽  
pp. 199-203
Author(s):  
Chidchanok Chainej ◽  
Suparut Narksitipan ◽  
Nittaya Jaitanong
Keyword(s):  
Mechanical Properties ◽  
Fly Ash ◽  
Room Temperature ◽  
Physical And Mechanical Properties ◽  
Partial Replacement ◽  
X Ray Diffraction ◽  
X Ray ◽  
Lime Water ◽  
Diffraction Patterns ◽  
Iron Mold

The aims of this research were study the microstructures and mechanical properties for partial replacement of cement with Fly ash (FA) and kaolin waste (KW). Ordinary Portland cement were partially replaced with FA and KW in the range of 25-35% and 10-25% by weight of cement powder. The kaolin waste was ground for 180 minutes before using. The specimen was packing into an iron mold which sample size of 5×5×5 cm3. Then, the specimens were kept at room temperature for 24 hours and were moist cured in the incubation lime water bath at age of 3 days. After that the specimens were dry cured with plastic wrap at age of 3, 7, 14 and 28 days. After that the compounds were examined by x-ray diffraction patterns (XRD) and the microstructures were examined by scanning electron microscopy (SEM). The compressive strength was then investigated.

X-Ray Diffraction Study of Hep Metals. I. Line Broadening in Polycrystalline Cd Powder

1974 ◽  
Vol 29 (12) ◽  
pp. 1771-1777 ◽  
Author(s):  
N. C. Haider ◽  
S. H. Hunter
Keyword(s):  
Room Temperature ◽  
Small Deformation ◽  
Correction Factors ◽  
Line Broadening ◽  
X Ray Diffraction ◽  
Fault Probability ◽  
Large Particle Size ◽  
X Ray ◽  
Melting Temperatures ◽  
Diffraction Patterns

Powder Cd of 99.999% purity was prepared at room temperature (25 °C) and x-ray diffraction patterns were obtained using CuKaα radiation with Ni-filter. The line broadening was analyzed after incorporating the appropriate correction factors. At room temperature Cd was found to have large particle size (653 A), small root mean square strain (.001), small deformation fault probability a (.003). and negligible growth fault probability β(0). Compared to other hep metals which have been studied earlier and which have higher melting temperatures, metal Cd is much less affected by mechanical deformation at room temperature.

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 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.

scholarly journals Crystal Structures of Al2Cu Revisited: Understanding Existing Phases and Exploring Other Potential Phases

Metals ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 1037 ◽  
Author(s):  
Sai Wang ◽  
Changzeng Fan
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Single Crystal ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structural Relationships ◽  
Al2cu Phase ◽  
High Pressure Sintering

When processing single crystal X-ray diffraction datasets for twins of Al2Cu sample synthesized by the high-pressure sintering (HPS) method, we have clarified why the crystal structure of Al2Cu was incorrectly solved about a century ago. The structural relationships between all existing Al2Cu phases, including the Owen-, θ-, θ’-, and Ω-Al2Cu phases, were investigated and established based on a proposed pseudo Al2Cu phase. Two potential phases have been built up by adjusting the packing sequences of A/B layers of Al atoms that were inherent in all existing Al2Cu phases. The mechanical, thermal, and dynamical stability of two such novel phases and their electronic properties were investigated by first-principles calculations.

scholarly journals New Insights on the Reversible Lithiation Mechanism of TiO2(B) by Operando X-ray Absorption Spectroscopy and X-ray Diffraction Assisted by First-Principles Calculations

2014 ◽  
Vol 118 (47) ◽  
pp. 27210-27218 ◽  
Author(s):  
Marcus Fehse ◽  
Mouna Ben Yahia ◽  
Laure Monconduit ◽  
Frédéric Lemoigno ◽  
Marie-Liesse Doublet ◽  
...  
Keyword(s):  
Absorption Spectroscopy ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
X Ray Absorption

A Chemical Solution Route to Rapid Synthesis of Homogeneous Bi100−xSbx Alloys Nanoparticles at Room Temperature

2007 ◽  
Vol 7 (2) ◽  
pp. 525-529 ◽  
Author(s):  
Bo Zhou ◽  
Jun-Jie Zhu
Keyword(s):  
Room Temperature ◽  
Raw Materials ◽  
X Ray Diffraction ◽  
X Ray ◽  
Selected Area Electron Diffraction ◽  
Transmission Electron ◽  
Solution Route ◽  
Diffraction Patterns ◽  
Co Reduction ◽  
Chemical Solution Route

A chemical co-reduction route in aqueous solution was developed to synthesize Bi100−xSbx alloys at room temperature. The hydrolyses of Bi(III) and Sb(III) were effectively avoided by selecting proper raw materials and coordinator. X-ray diffraction analysis indicated that the as-prepared Bi100−xSbx alloys were homogeneous and phase-pure, and the Bi/Sb ratios in the alloys were very close to those in the aqueous solutions. The transmission electron microscope observation showed that the as-prepared Bi100−xSbx (x = 0∼100) alloys were particles with a size of tens of nanometers. The selected area electron diffraction patterns confirmed the high crystallinity, the homogeneousness, and the composition controllability of as-prepared alloys. All these characters and the nanometer-scaled size of the alloys are believed to be beneficial to the thermoelectric property of the Bi100−xSbx alloys.

Structural analysis of Gd6FeBi2 from single-crystal X-ray diffraction methods and electronic structure calculations

2019 ◽  
Vol 75 (5) ◽  
pp. 562-567 ◽  
Author(s):  
Jiliang Zhang ◽  
Yong-Mook Kang ◽  
Guangcun Shan ◽  
Svilen Bobev
Keyword(s):  
Electronic Structure ◽  
Single Crystal ◽  
First Principles ◽  
Earth Metal ◽  
Magnetic Ordering ◽  
Additional Contribution ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
Magnetic Exchange ◽  
X Ray

The crystal structure of the gadolinium iron bismuthide Gd6FeBi2 has been characterized by single-crystal X-ray diffraction data and analyzed in detail using first-principles calculations. The structure is isotypic with the Zr6CoAl2 structure, which is a variant of the ZrNiAl structure and its binary prototype Fe2P (Pearson code hP9, Wyckoff sequence g f d a). As such, the structure is best viewed as an array of tricapped trigonal prisms of Gd atoms centered alternately by Fe and Bi. The magnetic-ordering temperature of this compound (ca 350 K) is much higher than that of other rare-earth metal-rich phases with the same or related structures. It is also higher than the ordering temperature of many other Gd-rich ternary phases, where the magnetic exchange is typically governed by Ruderman–Kittel–Kasuya–Yosida (RKKY) interactions. First-principles calculations reveal a larger than expected Gd magnetic moment, with the additional contribution arising from the Gd 5d electrons. The electronic structure analysis suggests strong Gd 5d–Fe 3d hybridization to be the cause of this effect, rather than weak interactions between Gd and Bi. These details are of importance for understanding the magnetic response and explaining the high ordering temperature in this material.

X-ray powder diffraction data for compound DyNiSn

1997 ◽  
Vol 12 (3) ◽  
pp. 134-135
Author(s):  
Liangqin Nong ◽  
Lingmin Zeng ◽  
Jianmin Hao
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Figure Of Merit ◽  
Room Temperature ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Diffraction Patterns

The compound DyNiSn has been studied by X-ray powder diffraction. The X-ray diffraction patterns for this compound at room temperature are reported. DyNiSn is orthorhombic with lattice parameters a=7.1018(1) Å, b=7.6599(2) Å, c=4.4461(2) Å, space group Pna21 and 4 formula units of DyNiSn in unit cell. The Smith and Snyder Figure-of-Merit F30 for this powder pattern is 26.7(0.0178,63).

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