213 citations · 471 across the 11 of their papers we have counts for
11 papers
The Uhlenbeck-Ford model: Exact virial coefficients and application as a reference system in fluid-phase free-energy calculations
Rodolfo Paula Leite, Rodrigo Freitas, Rodolfo Azevedo +1
The Uhlenbeck-Ford (UF) model was originally proposed for the theoretical study of imperfect gases, given that all its virial coefficients can be evaluated exactly, in principle. H…
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…
Dual phase patterning during a congruent grain boundary phase transition in elemental copper
Lena Frommeyer, Tobias Brink, Rodrigo Freitas +3
The phase behavior of grain boundaries can have a strong influence on interfacial properties. Little is known about the emergence of grain boundary phases in elemental metal system…
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…
A data-centric framework for crystal structure identification in atomistic simulations using machine learning
Heejung Chung, Rodrigo Freitas, Gowoon Cheon +1
Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale…
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…
Quantum effects on dislocation motion from Ring-Polymer Molecular Dynamics
Rodrigo Freitas, Mark Asta, Vasily V. Bulatov
Quantum motion of atoms known as zero-point vibrations is recognized to be important at low temperatures in condensed matter systems comprised of light atoms or ions, affecting suc…
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…
Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface
Rodrigo Freitas, Timofey Frolov, Mark Asta
A theory for the thermodynamic properties of steps on faceted crystalline surfaces is presented. The formalism leads to the definition of step excess quantities, including an exces…