The Future of Simulations in Materials Science

Abstract

The early part of the 21st century is rapidly developing into the era of man-made “materials by design.” The full realization of this situation requires the requisite understanding of the microscopic origins of diverse phenomena and the subsequent incorporation of this knowledge into the process which leads to the production of new materials. The optimum approach to scientific research now often requires the interplay between theory, experiment, and simulation as shown schematically in Fig. 1 below. Of course, each vertex of this triangular array represents a spectrum of different methods, some of which are more sensitive than others. From the perspective of computer simulations the situation has been brightening rapidly with the passage of time. Nevertheless, even with the dramatic increase in algorithmic sophistication and computer speed that has occurred during the past several decades, the treatment of models with large numbers of atoms is quite difficult. Moreover, because of the need to examine diverse, imperfect systems over wide ranges of temperature and other applied “fields,” it is quite likely that fully classical simulations employing approximate potentials will continue to play an exceedingly important role for a number of years to come. Heretofore, these potentials have been empirical; but because of the limitations of many such potentials, the interplay between quantum studies of smaller systems and the extraction of more fundamentally based and quantitatively accurate effective interactions for classical simulations will become increasingly important.