Uniform-acceptance force-bias Monte Carlo method with time scale to study solid-state diffusion

Article

关键词: TEMPERATURE-ACCELERATED DYNAMICS;    EMBEDDED-ATOM-METHOD;    MOLECULAR-DYNAMICS;    INFREQUENT EVENTS;    CARBON NANOTUBE;    SELF-DIFFUSION;    SIMULATION;    LIQUIDS;    GROWTH;    METROPOLIS;   

DOI  :  10.1103/PhysRevB.85.134301

来源: SCIE

【 摘 要 】

Monte Carlo (MC) methods have a long-standing history as partners of molecular dynamics (MD) to simulate the evolution of materials at the atomic scale. Among these techniques, the uniform-acceptance force-bias Monte Carlo (UFMC) method [G. Dereli, Mol. Simul. 8, 351 (1992)] has recently attracted attention [M. Timonova et al., Phys. Rev. B 81, 144107 (2010)] thanks to its apparent capacity of being able to simulate physical processes in a reduced number of iterations compared to classical MD methods. The origin of this efficiency remains, however, unclear. In this work we derive a UFMC method starting from basic thermodynamic principles, which leads to an intuitive and unambiguous formalism. The approach includes a statistically relevant time step per Monte Carlo iteration, showing a significant speed-up compared to MD simulations. This time-stamped force-bias Monte Carlo (tfMC) formalism is tested on both simple one-dimensional and three-dimensional systems. Both test-cases give excellent results in agreement with analytical solutions and literature reports. The inclusion of a time scale, the simplicity of the method, and the enhancement of the time step compared to classical MD methods make this method very appealing for studying the dynamics of many-particle systems.

【 授权许可】

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