Non-empirical interatomic potentials for transition metals, alloys, and semiconductors. Research progress.

摘要

Progress has been made on several fronts in the development and application of simplified energy and force functionals. These elucidate the basic features of bulk and defect structures, and are being coded in a form which can be used in atomistic simulations of materials properties. The main categories of materials which we have treated are transition metals, semiconductors, and aluminium alloys. We have analyzed the basic form of the angular dependence of the interatomic forces in these materials. We have then applied this understanding to the structures of polytetrahedrally packed transition metal compounds, icosahedral phase in the Ti-Mn system, and complex phases in Al-transition metal alloys. A force code for use in atomistic simulations of Si has also been developed. The Principal Investigator has completed a major review article on interatomic potentials for Solid State Physics: Advances in Research and Applications. The significance of the research accomplishment has also been recognized by several invited lectures, as well as solicitation to write an article entitled Cohesion (physics) for the upcoming new edition of the McGraw-Hill Encyclopedia of Science and Technology.