29 citations · 40 across the 2 of their papers we have counts for
5 papers
Optimized utilization of COMB3 reactive potentials in LAMMPS
Robert Slapikas, Ismaila Dabo, Susan B. Sinnott
An investigation to optimize the application of the third-generation charge optimized many-body (COMB3) interatomic potential and associated input parameters was carried out throug…
Quantifying multi-point ordering in alloys
James M. Goff, Bryant Y. Li, Susan B. Sinnott +1
A central problem in multicomponent lattice systems is to systematically quantify multi-point ordering. Ordering in such systems is often described in terms of pairs, even though t…
The influence of alloying on the stacking fault energy of gold from density functional theory calculations
Anuj Goyal, Yanzhong Li, Aleksandr Chernatynskiy +4
The generalized stacking fault (SFE) energy curves of pure gold (Au) and its binary alloys with transition metals are determined from density functional theory (DFT). Alloy element…
Dynamics of Graphene/Al Interfaces using COMB3 Potentials
Difan Zhang, Alexandre F. Fonseca, Tao Liang +2
This work describes the development of a third-generation charge optimized many-body (COMB3) potential for Al-C and its application to the investigation of aluminum/graphene nanost…
The Structure of Graphene on Graphene/C60/Cu Interfaces: A Molecular Dynamics Study
Alexandre F. Fonseca, Sócrates O. Dantas, Douglas S. Galvão +2
Two experimental studies reported the spontaneous formation of amorphous and crystalline structures of C60 intercalated between graphene and a substrate. They observed interesting…