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multiscale
lammps
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5c59eb63
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5c59eb63
authored
7 years ago
by
Ulf R. Pedersen
Committed by
GitHub
7 years ago
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# The Interface Pinning method for studying solid-liquid transitions
This example demonstrate using a bias potential that can be used to study solid-liquid transitions
with the interface pinning method. This is done by adding a harmonic potential to the Hamiltonian
that bias the system towards two-phase configurations.
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@@ -13,7 +15,7 @@ For future reference we note that the structure factor S(k) is given by the vari
S(k)=|rho_k|^2.
## Reference
##
#
Reference
It is recommended to get familiar with the interface pinning method by reading:
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@@ -23,7 +25,7 @@ A detailed bibliography is provided at
<http://urp.dk/interface_pinning.htm>
## Use of rhok fix
##
#
Use of rhok fix
For this example we will be using the rhok fix.
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@@ -36,9 +38,9 @@ The elements of the wave-vector k is given by the nx, ny and nz input:
We will use a k vector that correspond to a Bragg peak.
#
The Interface Pinning method for studying melting transitions of
the Lennard-Jones (LJ)
system
#
# Example:
the Lennard-Jones (LJ)
model
We will use the interface pinning method to study melting of the LJ
system
We will use the interface pinning method to study melting of the LJ
model
at temperature 0.8 and pressure 2.185. This is a coexistence state-point, and the method
can be used to show this. The present directory contains the input files that we will use:
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@@ -61,7 +63,7 @@ The reference [J. Chem. Phys. 139, 104102 (2013)] gives details on using the met
and the reference [J. Chem. Phys. 142, 044104 (2015)] show how the crystal growth rate can be computed from fluctuations.
That method have been experienced to be most effective in the slightly super-heated regime above the melting temperature.
# Contact
#
# Contact
Ulf R. Pedersen
http://www.urp.dk
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