Monte Carlo based alghoritms used to simulate thermodynamic and kinetic properties in the alloys
author: Piotr Sowa e-mail: piotrsowa87@gmail.com
NOTE: In development.
Dependancies: GNUtoolkit: make, gcc
To compile: make clean make
Windows executable can be build with cygwin. Latest builds available in bin.
To run: ./mcdif_{version} conf.in
Definition of simulation is stored in files labeled *.in
conf.in - declaration of simulation parameters
structure.in - definition of a crystall structure
energy.in - definition of energy interaction (Ising type)
barriers.in - definition of energy barriers (Transition-State-Theory)
chem.in - input chemical potentials (Gran Cannonical Ensamble)
stech_curve - equlibrium vacancy concentration (for EQULIBRIUM option)
Output: .dat .xyz control_output.dat - log file
See examples for usage.
Recommended softwares: gnuplot for plotting http://www.gnuplot.info/ rasmol for 3D view http://www.rasmol.org/software/RasMol_Latest_Manual.html