ISSN:
1572-896X
Keywords:
multiscale simulations
;
nanoscale applications
;
molecular dynamics
;
force fields
;
nanorheology
;
nanowires
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
,
Technology
Notes:
Abstract In order to illustrate how atomistic modeling is being used to determine the structure, physical, and chemical properties of materials at the nanoscale, we present here the results of molecular dynamics (MD) simulations on nanoscale assemblies of such materials as carbon nanotubes, diamond surfaces, metal alloy nanowires, and ceramics. We also include here the results of nonequilibrium MD simulations on the nanorheology of a monolayer of wear inhibitor self-assembled on two metal oxide surfaces, separated by hexadecane lubricant, and subjected to steady state shear. We also present recent developments in force fields (FF) required to describe bond breaking and phase transformations in such systems. We apply these to study of plasticity in metal alloy nanowires where we find that depending on the strain rate, the wire may deform plastically (forming twins), neck and fracture, or transition to the amorphous phase.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1010009630519
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