Determining Atomic Structure-Property Relationships at Grain Boundaries in High-Tc Superconductors

1997 ◽  
Vol 3 (S2) ◽  
pp. 657-658
Author(s):  
N. D. Browning ◽  
J. P. Buban ◽  
C. Prouteau ◽  
G. Duscher ◽  
M. F. Chisholm ◽  
...  
Keyword(s):  
Grain Boundaries ◽  
Misorientation Angle ◽  
Atomic Scale ◽  
Structure Property ◽  
High Tc ◽  
Structure Property Relationships ◽  
Device Applications ◽  
Bond Valence Sum ◽  
Z Contrast ◽  
Insight Into

The short coherence length in high-Tc superconductors (5-15Å) makes an atomic scale understanding of the electronic properties at defects and interfaces essential for device applications. This understanding is particularly relevant for grain boundaries in YBa2CU3O7-δ (YBCO), where although extensive studies have shown a clear exponential decrease in critical current with misorientation angle, the absolute value can vary by several orders of magnitude at any given misorientation angle.Figure 1 shows Z-contrast images of an [001] low-angle tilt boundary and a 30° [001] asymmetric tilt grain boundary. An interesting feature of both of these boundaries is that there appear to be sites where two atom columns are too close together. However, the problem of like-ion repulsion can be avoided if the columns are taken to be partially occupied. Insight into the effect of this partial occupancy can be obtained through the use of bond-valence sum analysis. Here, the formal valence of an atom is made up of contributions from all of its nearest neighbors, the magnitude of which are determined by the bond length.

Atomic Scale Analysis of a YSZ Bicrystal Grain Boundary

2001 ◽  
Vol 7 (S2) ◽  
pp. 400-401
Author(s):  
Y. Lei ◽  
Y. Ito ◽  
N. D. Browning
Keyword(s):  
Grain Boundary ◽  
Grain Boundaries ◽  
Bulk Material ◽  
Atomic Scale ◽  
Structure Property ◽  
Contrast Imaging ◽  
Structure Property Relationships ◽  
Commercial Applications ◽  
Z Contrast ◽  
Electron Energy Loss

Yttria-stabilized zirconia (YSZ) has been the subject of many experimental and theoretical studies, due to the commercial applications of zirconia-based ceramics in solid state oxide fuel cells. Since the grain boundaries usually dominate the overall macroscopic performance of the bulk material, it is essential to develop a fundamental understanding of their structure-property relationships. Previous research has been performed on the atomic structure of grain boundaries in YSZ, but no precise atomic scale compositional and chemistry characterization has been carried out. Here we report a detailed analytical study of an [001] symmetric 24° bicrystal tilt grain boundary in YSZ prepared with ∼10 mol % Y2O3 by Shinkosha Co., Ltd by the combination of Z-contrast imaging and electron energy loss spectroscopy (EELS).The experimental analysis of the YSZ sample was carried out on a 200kV Schottky field emission JEOL 201 OF STEM/TEM4.

scholarly journals Investigation of the Local Superconducting Properties at Grain Boundaries in High-Tc Superconductors

1998 ◽  
Vol 4 (S2) ◽  
pp. 690-691
Author(s):  
C. Prouteau ◽  
G. Duscher ◽  
N. D. Browning ◽  
S. J. Pennycook ◽  
D. Verebelyi ◽  
...  
Keyword(s):  
Grain Boundaries ◽  
Atomic Scale ◽  
Structure Property ◽  
High Tc Superconductors ◽  
High Tc ◽  
Ohmic Behavior ◽  
Structure Property Relationships ◽  
Linear Differential ◽  
Edge Features ◽  
Current Dissipation

Developing an atomic scale study of the structure-property relationships of grain boundaries in high-Tc superconductors is essential to understand their current dissipation mechanism and for incorporating these materials into viable devices. Thin YBa2Cu3O7-δ films have been deposited by pulsed laser deposition (PLD) on SrTiO3 symmetric bicrystals. Transport measurements in a magnetic field have been conducted across the grain boundaries through a wide bridge. The data obtained are consistent with microstructural observation in a VG Microscopes HB603 U and a VG HB501 UX dedicated STEM. Of particular interest in the study of high-Tc materials is the use of EELS, which can highlight the presence of non-superconducting regions through interpretation of the onset positions and finestructure (ELNES) of characteristic core-edge features.The V(I) curves recorded across a 24° boundary for several magnetic fields (fig. 1 - left) show an onset critical current density followed by a linear differential ohmic behavior which gives a negative intercept.

Investigating Atomic Scale Structure-property Relationships at Grain Boundaries

1998 ◽  
Vol 4 (S2) ◽  
pp. 790-791
Author(s):  
N. D. Browning ◽  
H. O. Moltaji ◽  
E. M. James ◽  
S. Stemmer ◽  
J. P. Buban ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Grain Boundaries ◽  
Atomic Scale ◽  
Structure Property ◽  
Contrast Imaging ◽  
Structure Property Relationships ◽  
Unique Interpretation ◽  
Conventional Structure ◽  
Compositional Changes ◽  
Z Contrast

Although grain boundaries are known to dominate the bulk properties of many technologically important materials, in most cases there is no fundamental atomic scale understanding of why they should have such an effect. One of the problems in developing this understanding is that conventional structure determination techniques, such as phase contrast imaging in TEM or Z-contrast imaging in STEM, produce only a 2-dimensional projection of the crystal structure. Atomic scale compositional changes must be simulated and a unique interpretation is clouded by boundary reconstructions and strain effects. Furthermore, neither technique provides any information on the local changes in the electronic structure that are critical for both the electrical and mechanical properties of the boundary.EELS provides a means to quantify local changes in both composition and electronic structure. However, without a knowledge of the structure, interpretation of any observed changes at grain boundaries is extremely difficult.

scholarly journals The Atomic-Scale Origins of Grain Boundary Superconducting Properties

1998 ◽  
Vol 4 (S2) ◽  
pp. 688-689
Author(s):  
S. J. Pennycook ◽  
J. Buban ◽  
C. Prouteau ◽  
M. F. Chisholm ◽  
P. D. Nellist ◽  
...  
Keyword(s):  
Grain Boundary ◽  
Grain Boundaries ◽  
Atomic Scale ◽  
Contrast Imaging ◽  
Qualitative Understanding ◽  
Quantitative Understanding ◽  
Bond Valence Sum ◽  
Z Contrast ◽  
Coherence Lengths ◽  
Contrast Image

Due to the extemely short coherence lengths of the high-Tc superconductors (around 30 Å in the a-b plane), defects such as grain boundaries are obvious barriers to the flow of supercurrent. Within a few months of the discovery of these materials, it was shown how the critical current dropped four orders of magnitude as the grain boundary misorientaion increased from zero to 45°. Even today, there is no quantitative understanding of this behavior. A qualitative understanding is however possible through atomic resolution Z-contrast imaging on YBa2cu3O7-δ and SrTiO3 bicrystal grain boundaries, combined with bond-valence-sum analysis.The Z-contrast image of a YBa2cu3O7-δ low angle grain boundary in Fig. 1 shows the same kind of reconstructed dislocation cores as seen in SrTiO3, containing reconstructions on both the Cu and Y/Ba sublattices.

Atomic Scale Structure-Property Relationships of Defects and Interfaces in Ceramics

1998 ◽  
Vol 4 (S2) ◽  
pp. 556-557
Author(s):  
S. Stemmer ◽  
G. Duscher ◽  
E. M. James ◽  
M. Ceh ◽  
N.D. Browning
Keyword(s):  
Point Defects ◽  
High Resolution Electron Microscopy ◽  
Complete Characterization ◽  
Atomic Scale ◽  
Structure Property ◽  
Defect Engineering ◽  
Impurity Atoms ◽  
Structure Property Relationships ◽  
Resolution Electron ◽  
Scale Composition

The evaluation of the two dimensional projected atom column positions around a defect or an interface in an electronic ceramic, as it has been performed in numerous examples by (quantitative) conventional high-resolution electron microscopy (HRTEM), is often not sufficient to relate the electronic properties of the material to the structure of the defect. Information about point defects (vacancies, impurity atoms), and chemistry or bonding changes associated with the defect or interface is also required. Such complete characterization is a necessity for atomic scale interfacial or defect engineering to be attained.One instructive example where more than an image is required to understand the structure property relationships, is that of grain boundaries in Fe-doped SrTi03. Here, the different formation energies of point defects cause a charged barrier at the boundary, and a compensating space charge region around it. The sign and magnitude of the barrier depend very sensitively on the atomic scale composition and chemistry of the boundary plane.

Investigating Ca Segregated to a Grain Boundaries in MgO Using Multiple Scattering Analysis of Electron Energy Loss Spectra

1998 ◽  
Vol 4 (S2) ◽  
pp. 776-777
Author(s):  
J. P. Buban ◽  
J. Zaborac ◽  
H. Moltaji ◽  
G. Duscher ◽  
N. D. Browning
Keyword(s):  
Energy Loss ◽  
Grain Boundaries ◽  
Electron Energy ◽  
Structural Model ◽  
Boundary Structure ◽  
Structure Property ◽  
Contrast Imaging ◽  
Scale Properties ◽  
Z Contrast ◽  
Electron Energy Loss

Although grain boundaries typically account for only a small fraction of a material, they can have far reaching effects on the overall bulk scale properties. These effects are usually simply linked to the boundary having a different atomic arrangement to the bulk. A necessary first step in understanding the structure-property relationships is therefore a detailed determination of the boundary structure.One means of obtaining detailed information on the structure of grain boundaries is through correlated Z-contrast imaging and electron energy loss spectroscopy (EELS). The Z-contrast image generates a map of the grain boundary which can be used to position the probe in defined locations for spectroscopy. In the case of oxides, a structural model of the metal atom positions can be determined directly from the image. Furthermore, using a simple bond-valence sum minimization routine, the oxygen atoms can be placed so that the structure contains atoms that have valences consistent with their expected formal valence state.

scholarly journals Capturing Waste Heat Energy with Charge-Transfer Organic Thermoelectrics

Synthesis ◽  
2018 ◽  
Vol 50 (19) ◽  
pp. 3833-3842 ◽  
Author(s):  
Vladimir Dimitrov ◽  
Simon Woodward
Keyword(s):  
Waste Heat ◽  
Electrical Power ◽  
Structure Property ◽  
Future Perspectives ◽  
New Materials ◽  
Organic Salts ◽  
Electrically Conducting ◽  
Structure Property Relationships ◽  
Device Applications ◽  
Key Aspects

Electrically conducting organic salts, known for over 60 years, have recently demonstrated new abilities to convert waste heat directly into electrical power via the thermoelectric effect. Multiple opportunities are emerging for new structure–property relationships and for new materials to be obtained through synthetic organic chemistry. This review highlights key aspects of this field, which is complementary to current efforts based on polymeric, nanostructured or inorganic thermoelectric materials and indicates opportunities whereby mainstream organic chemists can contribute.1 What Are Thermoelectrics? And Why Use Them?2 Current Organic and Hybrid Thermoelectrics3 Unique Materials from Tetrathiotetracenes4 Synthesis of Tetrathiotetracenes5 Materials and Device Applications6 Future Perspectives

Structure/Property Relationships of Seashells

2004 ◽  
Vol 844 ◽  
Author(s):  
David J. Scurr ◽  
Stephen J. Eichhorn
Keyword(s):  
Raman Band ◽  
Surface Damage ◽  
Structure Property ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Property Relationships ◽  
Energy Variable ◽  
Insight Into ◽  
Characterisation Techniques ◽  
Scanning Electron

ABSTRACTThis study uses various characterisation techniques on the razor shell (Ensis siliqua), to relate the shell's microstructure to its mechanical properties. Scanning electron microscopy (SEM) has shown that the outer and inner regions of the shell are composed of simple and complex crossed lamellar microstructures respectively. These layers are interspersed by prismatic layers of a completely different crystallographic orientation. Nanoindentation and microhardness measurements have shown that the structure is anisotropic, and Raman band shifts have been observed within these indented/deformed areas of shell, showing that the microstructure deforms rather than generating surface damage. The use of energy variable synchrotron X-ray diffraction has shown that the calcium carbonate crystals of the shell are preferentially orientated as a function of depth and that opposing residual stresses exist at the outer and inner regions of the shell. This study has analysed several microstructural features of the shell and provided an insight into how they prevent failure of the material.

Crystal and electronic structure of the new ternary phosphide Ho5Pd19P12

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Olha Zhak ◽  
Oksana Karychort ◽  
Volodymyr Babizhetskyy ◽  
Chong Zheng
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Structure Property ◽  
X Ray Diffraction ◽  
Structure Property Relationships ◽  
Metallic Bonding ◽  
Crystal And Electronic Structure ◽  
Insight Into

Abstract The title compound was prepared from the pure elements by sintering. The crystal structure was investigated by means of powder X-ray diffraction data. Ho5Pd19P12 exhibits the hexagonal Ho5Ni19P12-type structure with space group P 6 ‾ 2 m $P‾{6}2m$ , a = 13.1342(2), c = 3.9839(1) Å, R I = 0.060, R p = 0.080. The crystal structure can be described as a combination of two types of the structural units, [HoPd6P3] and [Ho3Pd10P6], respectively, mutually displaced by 1/2 along the crystallographic c axis. Quantum chemical calculations have been performed to analyze the electronic structure and provide deeper insight into the structure-property relationships. The results of the quantum chemical calculations indicate that the material features metallic bonding between Ho and Pd and covalent bonding between Pd and P.

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