The melting of a monatomic amorphous surface: A molecular dynamics study

1981 ◽  
Vol 103 (2-3) ◽  
pp. 353-360 ◽  
Author(s):  
M.R. Mruzik ◽  
S.H. Garofalini ◽  
G.M. Pound
1981 ◽  
Vol 103 (2-3) ◽  
pp. A53
Author(s):  
M.R. Mruzik ◽  
S.H. Garofalini ◽  
G.M. Pound

2015 ◽  
Vol 17 (26) ◽  
pp. 17494-17500 ◽  
Author(s):  
Colin L. Freeman ◽  
John H. Harding ◽  
David Quigley ◽  
P. Mark Rodger

Molecular dynamics simulations of the protein ovocleidin-17 binding to the surface of amorphous calcium carbonate highlighting the residues contacting the surface.


1997 ◽  
Vol 481 ◽  
Author(s):  
Shuji Ogata ◽  
Timothy J. Campbell ◽  
Kenji Tsuruta ◽  
Aiichiro Nakano ◽  
Rajiv K. Kalia ◽  
...  

ABSTRACTOxidation of an aluminum nanocluster (252,158 atoms) of radius 100Å placed in gaseous oxygen (530,727 atoms) is investigated by performing molecular-dynamics simulations on parallel computers. The simulation takes into account the effect of charge transfer between Al and 0 based on the electronegativity equalization principles. We find that the oxidation starts at the surface of the cluster and the oxide layer grows to a thickness of ∼28Å. Evolutions of local temperature and densities of Al and 0 are investigated. The surface oxide melts because of the high temperature resulting from the release of energy associated with Al-O bondings. Amorphous surface-oxides are obtained by quenching the cluster. Vibrational density-of-states for the surface oxide is analyzed through comparisons with those for crystalline Al, Al nanocluster, and α-Al2O3


Author(s):  
T. E. Mitchell ◽  
R. B. Schwarz

Traditional oxide glasses occur naturally as obsidian and can be made easily by suitable cooling histories. In the past 30 years, a variety of techniques have been discovered which amorphize normally crystalline materials such as metals. These include [1-3]:Rapid quenching from the vapor phase.Rapid quenching from the liquid phase.Electrodeposition of certain alloys, e.g. Fe-P.Oxidation of crystals to produce amorphous surface oxide layers.Interdiffusion of two pure crystalline metals.Hydrogen-induced vitrification of an intermetal1ic.Mechanical alloying and ball-milling of intermetal lie compounds.Irradiation processes of all kinds using ions, electrons, neutrons, and fission products.We offer here some general comments on the use of TEM to study these materials and give some particular examples of such studies.Thin specimens can be prepared from bulk homogeneous materials in the usual way. Most often, however, amorphous materials are in the form of surface films or interfacial films with different chemistry from the substrates.


Author(s):  
R. Vincent

Microanalysis and diffraction on a sub-nanometre scale have become practical in modern TEMs due to the high brightness of field emission sources combined with the short mean free paths associated with both elastic and inelastic scattering of incident electrons by the specimen. However, development of electron diffraction as a quantitative discipline has been limited by the absence of any generalised theory for dynamical inelastic scattering. These problems have been simplified by recent innovations, principally the introduction of spectrometers such as the Gatan imaging filter (GIF) and the Zeiss omega filter, which remove the inelastic electrons, combined with annual improvements in the speed of computer workstations and the availability of solid-state detectors with high resolution, sensitivity and dynamic range.Comparison of experimental data with dynamical calculations imposes stringent requirements on the specimen and the electron optics, even when the inelastic component has been removed. For example, no experimental CBED pattern ever has perfect symmetry, departures from the ideal being attributable to residual strain, thickness averaging, inclined surfaces, incomplete cells and amorphous surface layers.


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