359 citations · 917 across the 10 of their papers we have counts for
10 papers
Treatment and Aging Studies of GaAs(111)B Substrates for van der Waals Chalcogenide Film Growth
Mingyu Yu, Jiayang Wang, Sahani A. Iddawela +5
GaAs(111)B is a semiconductor substrate widely used in research and commercial fields due to its low cost, mature synthesis technology, and excellent properties for manufacturing e…
What is in a Name: Defining -High Entropy- Oxides
Matthew Brahlek, Maria Gazda, Veerle Keppens +10
High entropy oxides are emerging as an exciting new avenue to design highly tailored functional behaviors that have no traditional counterparts. Study and application of these mate…
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…
Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials
Michael Ashton, Joshua Paul, Susan B. Sinnott +1
The Materials Project crystal structure database has been searched for materials possessing layered motifs in their crystal structures using a topology-scaling algorithm. The algor…
MPInterfaces: A Materials Project based Python Tool for High-Throughput Computational Screening of Interfacial Systems
Kiran Mathew, Arunima K. Singh, Joshua J. Gabriel +5
A Materials Project based open-source Python tool, MPInterfaces, has been developed to automate the high-throughput computational screening and study of interfacial systems. The fr…
Behavior of molecules and molecular ions near a field emitter
Baptiste Gault, David W. Saxey, Michael V. Ashton +4
The cold emission of particles from surfaces under intense electric fields is a process which underpins a variety of applications including atom probe tomography (APT), an analytic…