4 papers
Computational framework for polymer synthesis to study dielectric properties using polarizable reactive molecular dynamics
Ankit Mishra, Lihua Chen, ZongZe Li +11
The increased energy and power density required in modern electronics poses a challenge for designing new dielectric polymer materials with high energy density while maintaining lo…
EZFF: Python Library for Multi-Objective Parameterization and Uncertainty Quantification of Interatomic Forcefields for Molecular Dynamics
Aravind Krishnamoorthy, Ankit Mishra, Deepak Kamal +7
Parameterization of interatomic forcefields is a necessary first step in performing molecular dynamics simulations. This is a non-trivial global optimization problem involving quan…
Differences in Sb2Te3 growth by pulsed laser and sputter deposition
Jing Ning, J. C. Martinez, Jamo Momand +9
High quality Van der Waals chalcogenides are important for phase change data storage, thermoelectrics, and spintronics. Using a combination of statistical design of experiments and…
Growth kinetics and atomistic mechanisms of native oxidation of ZrSSe and MoS crystals
Seong Soon Jo, Akshay Singh, Liqiu Yang +14
A thorough understanding of native oxides is essential for designing semiconductor devices. Here we report a study of the rate and mechanisms of spontaneous oxidation of bulk singl…