(Non-empirical interatomic potentials for transition metals, alloys, and semiconductors)

Technical Report · Mon Jan 01 04:00:00 EST 1990

DOI:https://doi.org/10.2172/6521472· OSTI ID:6521472

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.

• Research Organization: Washington Univ., St. Louis, MO (USA). Dept. of Physics
• Sponsoring Organization: DOE/ER
• DOE Contract Number: FG02-84ER45130
• OSTI ID: 6521472
• Report Number(s): DOE/ER/45130-5; ON: DE91002396
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
360603 -- Materials-- Properties
ALLOYS
ALUMINIUM
ANGULAR DISTRIBUTION
DISTRIBUTION
DOCUMENT TYPES
ELEMENTS
INTERATOMIC FORCES
MANGANESE
MATERIALS
METALS
PROGRESS REPORT
SEMICONDUCTOR MATERIALS
TITANIUM
TRANSITION ELEMENTS