Kinetic Monte Carlo simulation of the effective diffusivity in grain boundary networks

Efficient kinetic Monte Carlo simulation

This paper concerns Kinetic Monte Carlo (KMC) algorithms that have a singleevent execution time independent of the system size. Two methods are presented— one that combines the use of inverted-list data structures with rejection Monte Carlo and a second that combines inverted lists with the Marsaglia-Norman-Cannon algorithm. The resulting algorithms apply to models with rates that are determine...

Grain-boundary melting: A Monte Carlo study.

Monte Carlo Simulation of Grain Growth

Understanding and predicting grain growth in Metallurgy is meaningful. Monte Carlo methods have been used in computer simulations in many different fields of knowledge. Grain growth simulation using this method is especially attractive as • the statistical behavior of the atoms is properly reproduced; • microstructural evolution depends only on the real topology of the grains and not on any kin...

Kinetic Monte Carlo simulation of titin unfolding

Recently, it has become possible to unfold a single protein molecule titin, by pulling it with an atomic-force-microscope tip. In this paper, we propose and study a stochastic kinetic model of this unfolding process. Our model assumes that each immunoglobulin domain of titin is held together by six hydrogen bonds. The external force pulls on these bonds and lowers the energy barrier that preven...

Monte Carlo simulation of abnormal grain growth during nucleation

Abstract. In materials that possess a well developed sub-grain structure in the deformed state, nucleation can be considered as a type of abnormal (sub-)grain growth. The critical condition for this type of nucleation was investigated with a Monte Carlo code. The findings were as follows. (1) The nucleus size is a key factor for survival of an embryo. An embryo with a size below a critical valu...