Abstract
The total electronic energies of the six electrons per atom (e per atom) alloys W, TaRe, HfOs, and YIr and the seven electrons per atom alloys Re, WOs, TaIr, HfPt, and YAu have been calculated in the local density approximation of density functional theory. When one considers common alloy structures such as atomically ordered variants of the body-centered cubic, face-centered cubic, or hexagonally closest packed structures and plots the total electronic energy as a function of the unit cell parameter, one finds for both the six and seven electrons per atom series energetic isosbestic points. An energetic isosbestic point corresponds to a critical value of the size parameter for which all members of the 6 or 7 e per atom series of compounds have nearly identical total electronic energy. Just as in spectroscopy, where the existence of such isosbestic points is the hallmark of two compounds present in the mixture, an energy isosbestic point implies there are just two separate energy curves. For both series it is found that the total electronic energy can be viewed as the weighted sum of a purely covalent term and a purely ionic term. Two semi-quantitative models are proposed to account for these two separate energies. In the first model the total energy is viewed as the sum of the elemental structural energy plus an ionic energy based on the Born-Mayer ionic model. In the second model one considers within the confines of mu2-Hückel theory the evolution of the total electronic energy as the Coulombic Hii integrals change in value.
Full Text
Topics from this Paper
Total Electronic Energy
Isosbestic Points
Approximation Of Density Functional Theory
Semi-quantitative Models
Total Energy
+ Show 5 more
Create a personalized feed of these topics
Get StartedTalk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Similar Papers
Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
Jul 1, 1995
Chemical Physics
Jun 1, 2009
Chemical Physics Letters
Oct 15, 1969
Philosophical Magazine Letters
Jun 1, 1991
arXiv: Strongly Correlated Electrons
Sep 19, 2006
Journal of Atmospheric and Solar-Terrestrial Physics
Nov 1, 2018
Physical Review A
Apr 1, 1996
The Journal of Chemical Physics
Feb 1, 1988
Theoretical Chemistry Accounts
Aug 19, 2006
Journal of Non-Crystalline Solids
Mar 1, 2010
Physics and Chemistry of Minerals
Feb 20, 2008
The Journal of Physical Chemistry A
Mar 4, 1999
Journal of Molecular Structure: THEOCHEM
Aug 1, 2006
The Journal of Physical Chemistry A
Jul 5, 2012
Chemistry - A European Journal
Chemistry - A European Journal
Aug 2, 2021
Chemistry - A European Journal
Jul 21, 2021
Chemistry - A European Journal
Jul 21, 2021
Chemistry - A European Journal
Jul 21, 2021
Chemistry - A European Journal
Jul 16, 2021
Chemistry - A European Journal
Jul 7, 2021
Chemistry - A European Journal
Jun 30, 2021
Chemistry - A European Journal
Jun 27, 2021
Chemistry - A European Journal
Jun 26, 2021
Chemistry - A European Journal
Jun 25, 2021