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