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Preprints
Nonequilibrium chemical short-range order in metallic alloys
Mahmudul Islam*, Killian Sheriff*, Yifan Cao*, and Rodrigo Freitas
Capturing short-range order in high-entropy alloys with machine learning potentials
Yifan Cao, Killian Sheriff, and Rodrigo Freitas
2024
Roadmap on machine learning-based interatomic potentials
Section: “Capturing chemical complexity in high-entropy materials”
Killian Sheriff* , Yifan Cao*, and Rodrigo Freitas
Modelling and Simulation in Materials Science and Engineering
Simultaneous discovery of reaction coordinates and committor functions using equivariant graph neural networks
Killian Sheriff, Rodrigo Freitas, Amalie Trewartha, Steven Torrisi
NeurIPS 2024 – AI for Accelerated Materials Discovery (AI4Mat) Workshop
Na vs Li metal anodes for batteries: unraveling thermodynamic and electronic origins of voids and developing descriptors for artificial surface coatings
Victor Venturi, Rodrigo Freitas, Iwnetim Abate
Journal of Materials Chemistry A
Chemical-motif characterization of short-range order with E(3)-equivariant graph neural networks
Killian Sheriff, Yifan Cao, and Rodrigo Freitas
npj Computational Materials
See highlight in the Nobel Prize in Physics 2024 collection.
Comprehensive analysis of ordering in CoCrNi and CrNi₂ alloys
Vinícius Bacurau, Pedro A. Moreira, Gustavo Bertoli, Angelo F. Andreoli, Eric Mazzer, Flavio F. de Assis, Piter Gargarella, Santiago Figueroa, Michael Widom, Michael Kaufman, Andrea Fantin, Yifan Cao, Rodrigo Freitas, Daniel Miracle, Francisco Gil Coury
Nature Communications
Quantifying chemical short-range order in metallic alloys
Killian Sheriff*, Yifan Cao*, Tess Smidt, Rodrigo Freitas
Proceedings of the National Academy of Sciences
See also: MIT News, DMSE News, ACCESS News, and Kudos
2022
Machine-learning potentials for crystal defects
Rodrigo Freitas and Yifan Cao
MRS Communications
Data-centric framework for crystal structure identification in atomistic simulations using machine learning
Heejung W. Chung*, Rodrigo Freitas*, Gowoon Cheon, and Evan J. Reed
Physical Review Materials
Editors’ Suggestion
Dual phase patterning during a congruent grain boundary phase transition in elemental copper
Lena Langenohl*, Tobias Brink*, Rodrigo Freitas, Timofey Frolov, Gerhard Dehm, and Christian H. Liebscher
Nature Communications
Temperature-extrapolatable kinetic model for extension of molecular dynamics of complex chemistry to microsecond timescales: application to hydrocarbon pyrolysis
Vincent Dufour-Decieux, Brandi Ransom, Rodrigo Freitas, Jose Blanchet, and Evan J. Reed
Journal of Chemical Theory and Computation
2021
Atomic-level features for kinetic monte carlo models of complex chemistry from molecular dynamics simulations
V. Dufour-Décieux, R. Freitas, and E. J. Reed
The Journal of Physical Chemistry A
Spectrum of exfoliable 1D van der Waals molecular wires and their electronic properties
Y. Zhu, D. A. Rehn, E. R. Antoniuk, G. Cheon, R. Freitas, A. Krishnapriyan, and E. J. Reed
ACS Nano
2020
Atomistic insights into metal hardening
L. A. Zepeda-Ruiz, A. Stukowski, T. Oppelstrup, N. Bertin, N. R. Barton, R. Freitas, and V. V. Bulatov.
Nature Materials
Uncovering the effects of interface-induced ordering of liquid on crystal growth using machine learning
R. Freitas and E. J. Reed
Nature Communications
2019
Transferable kinetic monte carlo models with thousands of reactions learned from molecular dynamics simulations
E. Chen, Q. Yang, V. D’ecieux, C. A. Sing-Long, R. Freitas, and E. J. Reed
The Journal of Physical Chemistry A
2018
Free energy of grain boundary phases: Atomistic calculations for Σ5 (310)[001] grain boundary in Cu
R. Freitas, R. E. Rudd, M. Asta, T. Frolov
Physical Review Materials
Quantum effects on dislocation motion from ring-polymer molecular dynamics”
R. Freitas, M. Asta, and V. V. Bulatov
npj Computational Materials
Anomalous diffusion of water molecules at grain boundaries in ice Ih
P. A. F. P. Moreira, R. G. de A. Veiga, I. de A. Ribeiro, R. Freitas, J. Helfferich, M. de Koning
Physical Chemistry Chemical Physics
2017
Capillary fluctuations of surface steps: An atomistic simulation study for the model Cu (111) system
R. Freitas, T. Frolov, and M. Asta
Physical Review E
Free energy of steps at faceted (111) solid-liquid interfaces in the Si-Al system calculated using capillary fluctuation method
P. Saidi, R. Freitas, T. Frolov, M. Asta, and J. J. Hoyt
Computational Materials Science
Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu (111) surface
R. Freitas, T. Frolov, and M. Asta
Physical Review B
2016
The Uhlenbeck-Ford model: Exact virial coefficients and application as a reference system in fluid-phase free-energy calculations
R. P. Leite, R. Freitas, R. Azevedo, and M. de Koning
The Journal of Chemical Physics
Nonequilibrium free-energy calculation of solids using LAMMPS
R. Freitas, M. Asta, and M. de Koning
Computational Materials Science
Editor’s Choice