213 citations · 220 across the 2 of their papers we have counts for
6 papers
Nonequilibrium free-energy calculation of solids using LAMMPS
Rodrigo Freitas, Mark Asta, Maurice de Koning
This article describes nonequilibrium techniques for the calculation of free energies of solids using molecular dynamics (MD) simulations. These methods provide an alternative to s…
Atomic-Level Features for Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics Simulations
Vincent Dufour-Décieux, Rodrigo Freitas, Evan J. Reed
The high computational cost of evaluating atomic interactions recently motivated the development of computationally inexpensive kinetic models, which can be parametrized from MD si…
Uncovering the effects of interface-induced ordering of liquid on crystal growth using machine learning
Rodrigo Freitas, Evan J. Reed
The process of crystallization is often understood in terms of the fundamental microstructural elements of the crystallite being formed, such as surface orientation or the presence…
Metal hardening in atomistic detail
Luis A. Zepeda-Ruiz, Alexander Stukowski, Tomas Oppelstrup +4
Through millennia humans exploited the natural property of metals to get stronger or hardened when mechanically deformed. Ultimately rooted in the motion of dislocations, mechanism…
Free energy of grain boundary phases: Atomistic calculations for 5(310)[001] grain boundary in Cu
Rodrigo Freitas, Robert E. Rudd, Mark Asta +1
Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic struct…
Capillary fluctuations of surface steps: An atomistic simulation study for the model Cu(111) system
Rodrigo Freitas, Timofey Frolov, Mark Asta
Molecular dynamics (MD) simulations are employed to investigate the capillary fluctuations of steps on the surface of a model metal system. The fluctuation spectrum, characterized…