135 citations · 751 across the 43 of their papers we have counts for
46 papers
High-Throughput Density Functional Theory Screening of Double Transition Metal MXene Precursors
Kat Nykiel, Alejandro Strachan
MXenes are an emerging class of 2D materials of interest in applications ranging from energy storage to electromagnetic shielding. MXenes are synthesized by selective etching of la…
nanoHUB services for FAIR simulations and data: ResultsDB and Sim2Ls
Daniel Mejia, Steven Clark, Juan Carlos Verduzco +4
nanoHUB is an open cyber platform for online simulation, data, and education that seeks to make scientific software and associated data widely available and useful. This paper desc…
Atomistic mechanisms underlying the maximum in diffusivity in doped LiLaZrO
Juan C. Verduzco, Ernesto E. Marinero, Alejandro Strachan
Doped lithium lanthanum zirconium oxide (LLZO) is a promising class of solid electrolytes for lithium-ion batteries due to their good electrochemical stability and compatibility wi…
Mapping microstructure to shock-induced temperature fields using deep learning
Chunyu Li, Juan Carlos Verduzco, Brian H. Lee +2
The response of materials to dynamical, or shock, loading is important to planetary science, aerospace engineering, and energetic materials. Thermal-activated processes, including…
Intergranular Hotspots: A Molecular Dynamics Study on the Influence of Compressive and Shear Work
Brenden W. Hamilton, Matthew P. Kroonblawd, Jalen Macatangay +2
Numerous crystal- and microstructural-level mechanisms are at play in the formation of hotspots, which are known to govern high explosive initiation behavior. Most of these mechani…
High Pressure and Temperature Neural Network Reactive Force Field for Energetic Materials
Brenden W. Hamilton, Pilsun Yoo, Michael N. Sakano +2
Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to el…