Monte Carlo simulations of intermetallic compounds

Computational physics can often provide microstructural insights that have not been obtained by experiment, providing the basis for development of innovative materials. Specifically, Monte Carlo simulations may link electronic structure analysis by quantum mechanics to material properties and macroscopic phenomena. Although many characteristics can be explained on the basis of electronic structures, it is also frequently necessary to analyze atomistic motions in which dynamic or thermal effects may play a crucial role. These simulations apply statistical mechanics to predict structure. In Monte Carlo simulations, component events such as the exchange of atoms and changes in crystal phase and orientation are simulated. The usual procedure is to randomly choose a number in the range of 0 to 1 as the probability that the event will actually take place. Acceptance of the trial depends on the acceptance probability. It the chosen number is smaller than the estimated acceptance probability, then the trial is accepted and the event occurs. It is expected that fruitful understandings will result from these simulations, leading to the design of structural steels having improved mechanical strength. In particular, texture control of silicon steels should be enhanced, increasing the number of high-performance applications.