Calculation of Promotion Energies and Atomic Sizes for Atoms with Two Valence 'S'Electrons: Supplement to Engel-Brewer Theory for Alloy Design

摘要

Bonding angles, promotion energies, and relative atomic sizes can be estimatedthrough the solution of a set of algebraic equations generated from simple atomic models, and quantum mechanical parameters such as bond strength can be estimated from simple, hydrogenic form-wave functions. The precepts of The Engel-Brewer Theory are melded with the 'Crystal Approximation Model' to produce atomic-structure models making these predictions. The two-valence-electron case is presented in the report. For the candidate atoms Be, Mg, Ca, Sr, and Ba the calculated promotion energies agreed within a few percent of their experimental values. These atomic parameters determine the possible crystal structure of the candidate atoms when alloyed. This is part of the effort at the U.S. Bureau of Mines to develop methods for alloy design in response to requirements for new high-performance alloys that conserve critical or rare materials.