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Now showing items 11-15 of 15
Sensitivity of gold nano conductors to voids, substitutions and electric field: ab initio results
(2014-09-26)
Gold nanowires are good candidates for nanoelectronics devices. A previous study has shown that the beryllium terminated BeO (0001) surface may be a useful platform for supporting nano gold conductors, since it preserves ...
TiO_X
(2014-09-29)
First principles based phase diagram calculations were performed for the hexagonal closest packed
octahedral-interstitial solid solution system aTiOX, or aTi½ 1 XOX ([ ]¼Vacancy; 0rXr1=2), by the
cluster expansion (CE) ...
Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization
(2014-12-08)
The Materials Genome Initiative seeks to significantly decrease the cost and time of development of new materials. Within the domain of atomistic simulations, several roadblocks stand in the way of reaching this goal. While ...
A thermodynamic assessment of the Ni-Al-B system
(2014-11-20)
The thermodynamics of the Ni-Al-B system are assessed based on available literature data. Both the Ni-B and Al-B systems were revised to treat B as an interstitial element in a face-centered cubic structure, rather than ...
A Modified Embedded Atom Method Potential for the Titanium-Oxygen System
(2014-07-15)
These data files correspond to our publication listed above. The files included here are:
1) LAMMPS and VASP input files describing the structures specified in the article.
2) LAMMPS and VASP output files describing the ...