Three decades of many-body potentials in materials research

MRS BULLETIN • VOLUME 37 • MAY 2012 • www.mrs.org/bulletin © 2012 Materials Research Society Intent of this issue The introduction of physically sound interatomic potential energy functions that go beyond simple pair-additive interactions (e.g., many-body potentials) beginning in the 1980s opened tremendous modeling capabilities that continue to shape new directions and create critical breakthroughs in materials research. 1–5 The key to their proven usefulness is a combination of relative accuracy in reproducing important structures (including defects) across a wide range of material types and their overall computational effi ciency. This combination of features allows atomic simulations that are large enough to explore phenomena such as correlated dynamics associated with plastic fl ow in metals and accurate enough to be compared to specifi c materials and structures. With this capability, continuum concepts can be tested at the atomic scale, experimental results interpreted in new ways, and virtual experiments carried out that are at the forefront of the development of new materials. Our intentions with this issue of MRS Bulletin are to celebrate the rapid succession of many-body potentials that were introduced in the early to mid-1980s, to review the impact that these potentials have had on research carried out by the materials community in general, and to outline where the fi eld is headed in the next three decades. Contributions in this issue are included from some of the original potential developers, from researchers who have made seminal contributions to materials research using these potentials, and from researchers who are at the forefront of developing and applying the next generation of methods. We expect that this “continuum” of modeling concepts and applications will help guide and inspire the next generation of computational materials scientists and engineers as they expand this capability to new and exciting areas of materials research.

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