Monte Carlo based alghoritms used to simulate thermodynamic and kinetic properties in the alloys
author: Piotr Sowa e-mail: [email protected]
NOTE: In development.
Dependancies: GNUtoolkit: make, gcc
To compile: make clean make
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