Interatomic Potentials for Atomistic Simulations

Extract

Atomistic simulations are playing an increasingly prominent role in materials science. From relatively conventional studies of point and planar defects to large-scale simulations of fracture and machining, atomistic simulations offer a microscopic view of the physics that cannot be obtained from experiment. Predictions resulting from this atomic-level understanding are proving increasingly accurate and useful. Consequently, the field of atomistic simulation is gaining ground as an indispensable partner in materials research, a trend that can only continue. Each year, computers gain roughly a factor of two in speed. With the same effort one can then simulate a system with twice as many atoms or integrate a molecular-dynamics trajectory for twice as long. Perhaps even more important, however, are the theoretical advances occurring in the description of the atomic interactions, the so-called “interatomic potential” function.

The interatomic potential underpins any atomistic simulation. The accuracy of the potential dictates the quality of the simulation results, and its functional complexity determines the amount of computer time required. Recent developments that fit more physics into a compact potential form are increasing the accuracy available per simulation dollar.

This issue of MRS Bulletin offers an introductory survey of interatomic potentials in use today, as well as the types of problems to which they can be applied. This is by no means a comprehensive review. It would be impractical here to attempt to present all the potentials that have been developed in recent years. Rather, this collection of articles focuses on a few important forms of potential spanning the major classes of materials bonding: covalent, metallic, and ionic.