3 papers
physics.comp-ph2019
MXE: A package for simulating long-term diffusive mass transport phenomena in nanoscale systems
Juan Pedro Mendez, Mauricio Ponga
We present a package to simulate long-term diffusive mass transport in systems with atomic scale resolution. The implemented framework is based on a non-equilibrium statistical the…
physics.comp-ph2019
Large scale ab-initio simulations of dislocations
Mauricio Ponga, Kaushik Bhattacharya, Michael Ortiz
We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulatio…
physics.comp-ph2018
A new approach for electronic heat conduction in molecular dynamics simulations
Mohammad W. Ullah, Mauricio Ponga
We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed…