Reverse Monte Carlo modelling of the structure of disordered materials with RMC++ : a new implementation of the algorithm in C++

The basic reverse Monte Carlo algorithm, as applied primarily for the study of disordered systems, is introduced, using an example of a new reverse Monte Carlo computer code. RMC++ is a new implementation of the RMC algorithm in C++. Its main purpose is to provide the community with a fast, flexible and documented code for RMC simulations, compatible with the rmca distribution. The source code, the documentation and the executable files are made available through the Internet. The flexibility of the code is exemplified by the implementation of a 'molecular move' step in the Metropolis algorithm. This feature, as well as a performance comparison, is illustrated with simulations performed for molecular liquids such as CCl4 and C2Cl4.

[1]  G. Tóth.  Monte Carlo determination of the radii and the pair-correlation function of spherical colloids , 2000 .

[2]  R. Mcgreevy,et al.  MCGR: An Inverse Method for Deriving the Pair Correlation Function , 1999 .

[3]  P. Jóvári,et al.  Structural models of amorphous selenium , 2003 .

[4]  L. Pusztai.  Partial pair correlation functions of liquid water , 1999 .

[5]  R. L. McGreevy.  La modélisation par Reverse Monte Carlo (RMC) , 2003 .

[6]  R. L. McGreevy,et al.  Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures , 1988 .

[7]  G. Tóth,et al.  Determination of the Radial Distribution Function of Small-Particle Polymer Latices Using Reverse Monte Carlo Simulation. , 1992 .

[8]  L. Pusztai,et al.  Modelling the structure of Ni65B35 metallic glass by reverse Monte Carlo simulation , 1993 .

[9]  Pusztai,et al.  Reverse Monte Carlo study of structure changes in amorphous Pd52Ni32P16 upon annealing. , 1994, Physical review. B, Condensed matter.

[10]  Roy Kaplow,et al.  Atomic Arrangement in Vitreous Selenium , 1968 .

[11]  G. Tóth.  The structure of dilute polymer colloid suspensions as seen by the reverse Monte Carlo method , 1997 .

[12]  R. Mcgreevy,et al.  Reverse Monte Carlo modelling , 2001 .

[13]  P. Jóvári,et al.  Extended x-ray absorption fine structure, x-ray diffraction and reverse Monte Carlo studies of an amorphous Ga50Se50 alloy produced by mechanical alloying , 2004 .

[14]  P. Jóvári,et al.  The structure of liquid tetrachlorides CCl4,SiCl4,GeCl4,TiCl4,VCl4, and SnCl4 , 2001 .

[15]  L. Pusztai,et al.  Structure study of Ni62Nb38 metallic glass using reverse Monte Carlo simulation , 1993 .

[16]  I. Kaban,et al.  Short-range order in amorphous germanium-tellurium alloys , 2003 .

[17]  J. C. Lima,et al.  EXAFS, x-ray diffraction, and reverse Monte Carlo simulations of an amorphous Ni 60 Ti 40 alloy produced by mechanical alloying , 2002 .