51 citations · 174 across the 9 of their papers we have counts for
6 papers · 1 filter
Neighborhoods and Functionality in Metals
Malavikha Rajivmoorthy, Timothy R. Wilson, M. E. Eberhart
The fundamental construct of organic chemistry involves understanding molecular behavior through functional groups. Much of computational chemistry focuses on this very principle,…
Nearsightedness of Crystalline Materials and Intergranular Embrittlement
M. Rajivmoorthy, T. R. Wilson, M. E. Eberhart
Our quest to design materials often envisions as a first step the conceptual decomposition of a material into meaningful atomic scale neighborhoods. The performance of the monolith…
Topological Catastrophe and Isostructural Phase Transition in Calcium
Travis E. Jones, Mark E. Eberhart, Dennis P. Clougherty
We predict a quantum phase transition in fcc Ca under hydrostatic pressure. Using density functional theory, we find at pressures below 80 kbar, the topology of the electron charge…
Electronic Selection Rules Controlling Dislocation Glide in bcc Metals
Travis E. Jones, Mark E. Eberhart, Dennis P. Clougherty +1
The validity of the structure-property relationships governing the deformation behavior of bcc metals was brought into question with recent {\it ab initio} density functional studi…
Topology of the Spin-polarized Charge Density in bcc and fcc Iron
Travis E. Jones, Mark E. Eberhart, Dennis P. Clougherty
We investigate the topology of the spin-polarized charge density in bcc and fcc iron. While the total spin-density is found to possess the topology of the non-magnetic prototypical…
Looking for Design in Materials Design
M. E. Eberhart, D. P. Clougherty
Despite great advances in computation, materials design is still science fiction. The construction of structure-property relations on the quantum scale will turn computational empi…