September 29 2004
Continuous heating of {100} and {110} rods
Gold {111} planes were built up layer by layer to form an fcc body, and carved
out to form the two rods covered all by four {100} facets and four {110}
facets, respectively. The rods have an aspect ratio
of 3 and cross sectional area of 2.44nm x 2.44 nm. Each end cap has one
{100} facet. Rod100 has 3126 atoms, and Rod110 has 2546 atoms.
The constructed rod went through a constant temperature MD at 5K for 10^6 steps
(4.3 ns) to relax the surface. They were then heated up continuously with
the same heating rate as for the 2624-atom rod.
During relaxation, the cross-sectional area of both rods reduce, but {100}
rod shrinks in length for about 4%, while {110} rod extends in length for
about 6%.
Heating configurations with conjugate gradient minimization
rod100.cgmin.xyz
rod110.cgmin.xyz
Relaxed configurations at T=5K
Rod100
Rod110
Temperature vs. time
Radius of gyration vs. time
Bond order parameters for interior atoms vs. time
Radius of gyration vs. T
Bond order parameters for interior atoms vs. T
