scholarly journals Computation of Materials Properties at the Atomic Scale

10.5772/59108 ◽  
2015 ◽  
Author(s):  
Karlheinz Schwarz
Keyword(s):  
Atomic Scale ◽  
Materials Properties

scholarly journals Nanotribological Performance Factors for Aqueous Suspensions of Oxide Nanoparticles and Their Relation to Macroscale Lubricity

Lubricants ◽  
2019 ◽  
Vol 7 (6) ◽  
pp. 49 ◽  
Author(s):  
Biplav Acharya ◽  
Tyler N. Pardue ◽  
Liangliang Su ◽  
Alex I. Smirnov ◽  
Donald W. Brenner ◽  
...  
Keyword(s):  
Initial Study ◽  
Atomic Scale ◽  
Frictional Drag ◽  
Friction Coefficients ◽  
Materials Properties ◽  
Performance Factors ◽  
Aqueous Suspensions ◽  
Series Of Experiments ◽  
Motional Resistance ◽  
Solid Liquid

Quartz crystal microbalance (QCM) measurements of nanotribological properties of statistically diverse materials combinations of nanoparticles and substrate electrodes in aqueous suspensions are reported and compared to macroscale measurements of the same materials combinations for a subset of the nanoparticle combinations. Four ceramic nanoparticles, TiO2, SiO2, Al2O3, and maghemite (γ-Fe2O3) and ten substrate materials (Au, Al, Cr, Cu, Mo, Ni, Pt, SiO2, Al2O3, and SS304) were studied. The QCM technique was employed to measure frequency and motional resistance changes upon introduction of nanoparticles into the water surrounding its liquid-facing electrode. This series of experiments expanded prior studies that were often limited to a single nanoparticle - solid liquid combination. The variations in QCM response from one nanoparticle to another are observed to be far greater than the variation from one substrate to another, indicating that the nanoparticles play a larger role than the substrates in determining the frictional drag force levels. The results were categorized according to the direction of the frequency and motional resistance changes and candidate statistical performance factors for the datasets were generated. The performance factors were employed to identify associations between the QCM atomic scale results and the macroscale friction coefficient measurements. Macroscale measurements of friction coefficients for selected systems document that reductions (increases) in motional resistance to shear, as measured by the QCM, are linked to decreases (increases) in macroscale friction coefficients. The performance factors identified in the initial study therefore appear applicable to a broader set of statistically diverse samples. The results facilitate full statistical analyses of the data for identification of candidate materials properties or materials genomes that underlie the performance of nanoparticle systems as lubricants.

EELS in the STEM: Determination of materials properties on the atomic scale

Micron ◽  
1997 ◽  
Vol 28 (5) ◽  
pp. 333-348 ◽  
Author(s):  
N.D Browning ◽  
D.J Wallis ◽  
P.D Nellist ◽  
S.J Pennycook
Keyword(s):  
Atomic Scale ◽  
Materials Properties

Structure and migration of planar defects in crystals observed in atomic scale

1978 ◽  
Vol 36 (1) ◽  
pp. 284-285 ◽  
Author(s):  
H. Hashimoto ◽  
Y. Sugimoto ◽  
Y. Takai ◽  
H. Endoh
Keyword(s):  
Electron Microscope ◽  
Rotation Angle ◽  
Crystal Surface ◽  
Electron Gun ◽  
Atomic Scale ◽  
Present Observation ◽  
Twist Boundary ◽  
Optical Magnification ◽  
Zinc Crystal ◽  
And Migration

As was demonstrated by the present authors that atomic structure of simple crystal can be photographed by the conventional 100 kV electron microscope adjusted at “aberration free focus (AFF)” condition. In order to operate the microscope at AFF condition effectively, highly stabilized electron beams with small energy spread and small beam divergence are necessary. In the present observation, a 120 kV electron microscope with LaB6 electron gun was used. The most of the images were taken with the direct electron optical magnification of 1.3 million times and then magnified photographically.1. Twist boundary of ZnSFig. 1 is the image of wurtzite single crystal with twist boundary grown on the surface of zinc crystal by the reaction of sulphur vapour of 1540 Torr at 500°C. Crystal surface is parallel to (00.1) plane and electron beam is incident along the axis normal to the crystal surface. In the twist boundary there is a dislocation net work between two perfect crystals with a certain rotation angle.

Resolution in the scanning tunneling microscope

1991 ◽  
Vol 49 ◽  
pp. 488-489
Author(s):  
R. J. Wilson ◽  
D. D. Chambliss ◽  
S. Chiang ◽  
V. M. Hallmark
Keyword(s):  
Scanning Tunneling Microscope ◽  
Fundamental Principle ◽  
Atomic Scale ◽  
Lateral Resolution ◽  
Scanning Tunneling ◽  
Electronic Noise ◽  
Vertical Resolution ◽  
Tunneling Microscopy ◽  
Spatial Profile ◽  
Theoretical Analyses

Scanning tunneling microscopy (STM) has been used for many atomic scale observations of metal and semiconductor surfaces. The fundamental principle of the microscope involves the tunneling of evanescent electrons through a 10Å gap between a sharp tip and a reasonably conductive sample at energies in the eV range. Lateral and vertical resolution are used to define the minimum detectable width and height of observed features. Theoretical analyses first discussed lateral resolution in idealized cases, and recent work includes more general considerations. In all cases it is concluded that lateral resolution in STM depends upon the spatial profile of electronic states of both the sample and tip at energies near the Fermi level. Vertical resolution is typically limited by mechanical and electronic noise.

Applications of Transmission Electron Microscopy in the Characterization of Metal Machinability

1968 ◽  
Vol 26 ◽  
pp. 442-443 ◽  
Author(s):  
L.E. Murr ◽  
A.B. Draper
Keyword(s):  
Electron Microscopy ◽  
State Physics ◽  
Test Material ◽  
Milling Machine ◽  
Rotary Table ◽  
Solid State Physics ◽  
Materials Properties ◽  
Transmission Electron ◽  
Selection Of

The industrial characterization of the machinability of metals and alloys has always been a very arbitrarily defined property, subject to the selection of various reference or test materials; and the adoption of rather naive and misleading interpretations and standards. However, it seems reasonable to assume that with the present state of knowledge of materials properties, and the current theories of solid state physics, more basic guidelines for machinability characterization might be established on the basis of the residual machined microstructures. This approach was originally pursued by Draper; and our presentation here will simply reflect an exposition and extension of this research.The technique consists initially in the production of machined chips of a desired test material on a horizontal milling machine with the workpiece (specimen) mounted on a rotary table vice. A single cut of a specified depth is taken from the workpiece (0.25 in. wide) each at a new tool location.

What catalysis needs from the electron microscopist

1988 ◽  
Vol 46 ◽  
pp. 694-695
Author(s):  
Alexis T. Bell
Keyword(s):  
Active Sites ◽  
Heterogeneous Catalysts ◽  
Catalyst Deactivation ◽  
Surface Composition ◽  
Internal Surface ◽  
Active Phase ◽  
Atomic Scale ◽  
Metal Catalyst ◽  
Internal Surface Area ◽  
Porous Support

Heterogeneous catalysts, used in industry for the production of fuels and chemicals, are microporous solids characterized by a high internal surface area. The catalyticly active sites may occur at the surface of the bulk solid or of small crystallites deposited on a porous support. An example of the former case would be a zeolite, and of the latter, a supported metal catalyst. Since the activity and selectivity of a catalyst are known to be a function of surface composition and structure, it is highly desirable to characterize catalyst surfaces with atomic scale resolution. Where the active phase is dispersed on a support, it is also important to know the dispersion of the deposited phase, as well as its structural and compositional uniformity, the latter characteristics being particularly important in the case of multicomponent catalysts. Knowledge of the pore size and shape is also important, since these can influence the transport of reactants and products through a catalyst and the dynamics of catalyst deactivation.

Electron holography of catalysts

1995 ◽  
Vol 53 ◽  
pp. 416-417
Author(s):  
A. K. Datye ◽  
D. S. Kalakkad ◽  
L. F. Allard ◽  
E. Völkl
Keyword(s):  
Heterogeneous Catalysts ◽  
High Surface ◽  
High Surface Area ◽  
Atomic Scale ◽  
Nano Particles ◽  
Phase Image ◽  
Electron Holography ◽  
Specimen Thickness ◽  
Phase Information ◽  
Particle Structure

The active phase in heterogeneous catalysts consists of nanometer-sized metal or oxide particles dispersed within the tortuous pore structure of a high surface area matrix. Such catalysts are extensively used for controlling emissions from automobile exhausts or in industrial processes such as the refining of crude oil to produce gasoline. The morphology of these nano-particles is of great interest to catalytic chemists since it affects the activity and selectivity for a class of reactions known as structure-sensitive reactions. In this paper, we describe some of the challenges in the study of heterogeneous catalysts, and provide examples of how electron holography can help in extracting details of particle structure and morphology on an atomic scale.Conventional high-resolution TEM imaging methods permit the image intensity to be recorded, but the phase information in the complex image wave is lost. However, it is the phase information which is sensitive at the atomic scale to changes in specimen thickness and composition, and thus analysis of the phase image can yield important information on morphological details at the nanometer level.

Limits for high-resolution electron microscopy of inorganic materials?

1987 ◽  
Vol 45 ◽  
pp. 4-5
Author(s):  
David J. Smith
Keyword(s):  
Electron Microscopy ◽  
Spherical Aberration ◽  
High Resolution Electron Microscopy ◽  
Inorganic Materials ◽  
Atomic Scale ◽  
Resolution Limit ◽  
Contrast Transfer Function ◽  
Existing Problems ◽  
Resolution Electron ◽  
Electron Microscopes

The era of atomic-resolution electron microscopy has finally arrived. In virtually all inorganic materials, including oxides, metals, semiconductors and ceramics, it is possible to image individual atomic columns in low-index zone-axis projections. A whole host of important materials’ problems involving defects and departures from nonstoichiometry on the atomic scale are waiting to be tackled by the new generation of intermediate voltage (300-400keV) electron microscopes. In this review, some existing problems and limitations associated with imaging inorganic materials are briefly discussed. The more immediate problems encountered with organic and biological materials are considered elsewhere.Microscope resolution. It is less than a decade since the state-of-the-art, commercially available TEM was a 200kV instrument with a spherical aberration coefficient of 1.2mm, and an interpretable resolution limit (ie. first zero crossover of the contrast transfer function) of 2.5A.

Off-axis electron holography applied to the study of interfaces

1992 ◽  
Vol 50 (1) ◽  
pp. 244-245
Author(s):  
J.K. Weiss ◽  
M. Gajdardziska-Josifovska ◽  
M. R. McCartney ◽  
David J. Smith
Keyword(s):  
Electric Fields ◽  
Resolution Enhancement ◽  
Interfacial Structure ◽  
Atomic Scale ◽  
Bulk Property ◽  
Electron Holography ◽  
Specimen Thickness ◽  
Composition And Structure ◽  
Chemical Segregation ◽  
Diffraction Effects

Interfacial structure is a controlling parameter in the behavior of many materials. Electron microscopy methods are widely used for characterizing such features as interface abruptness and chemical segregation at interfaces. The problem for high resolution microscopy is to establish optimum imaging conditions for extracting this information. We have found that off-axis electron holography can provide useful information for the study of interfaces that is not easily obtained by other techniques.Electron holography permits the recovery of both the amplitude and the phase of the image wave. Recent studies have applied the information obtained from electron holograms to characterizing magnetic and electric fields in materials and also to atomic-scale resolution enhancement. The phase of an electron wave passing through a specimen is shifted by an amount which is proportional to the product of the specimen thickness and the projected electrostatic potential (ignoring magnetic fields and diffraction effects). If atomic-scale variations are ignored, the potential in the specimen is described by the mean inner potential, a bulk property sensitive to both composition and structure. For the study of interfaces, the specimen thickness is assumed to be approximately constant across the interface, so that the phase of the image wave will give a picture of mean inner potential across the interface.

Quasiperiodic interfaces: HREM observations of grain and phase boundaries

1990 ◽  
Vol 48 (4) ◽  
pp. 332-333
Author(s):  
K. L. Merkle
Keyword(s):  
Atomic Structure ◽  
Direct Determination ◽  
Lattice Parameter ◽  
Atomic Scale ◽  
Misfit Dislocations ◽  
Oxide Systems ◽  
Atomic Structures ◽  
Periodic Arrays ◽  
Parameter Ratio ◽  
Metal Metal

The atomic structures of internal interfaces have recently received considerable attention, not only because of their importance in determining many materials properties, but also because the atomic structure of many interfaces has become accessible to direct atomic-scale observation by modem HREM instruments. In this communication, several interface structures are examined by HREM in terms of their structural periodicities along the interface.It is well known that heterophase boundaries are generally formed by two low-index planes. Often, as is the case in many fcc metal/metal and metal/metal-oxide systems, low energy boundaries form in the cube-on-cube orientation on (111). Since the lattice parameter ratio between the two materials generally is not a rational number, such boundaries are incommensurate. Therefore, even though periodic arrays of misfit dislocations have been observed by TEM techniques for numerous heterophase systems, such interfaces are quasiperiodic on an atomic scale. Interfaces with misfit dislocations are semicoherent, where atomically well-matched regions alternate with regions of misfit. When the misfit is large, misfit localization is often difficult to detect, and direct determination of the atomic structure of the interface from HREM alone, may not be possible.

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