479 citations · 1.1k across the 19 of their papers we have counts for
4 papers · 1 filter
Grain boundary phases in bcc metals
T. Frolov, W. Setyawan, R. J. Kurtz +4
We report a computational discovery of novel grain boundary structures and multiple grain boundary phases in elemental bcc tungsten. While grain boundary structures created by the…
Predicting phase behavior of grain boundaries with evolutionary search and machine learning
Qiang Zhu, Amit Samanta, Bingxi Li +2
The study of grain boundary phase transitions is an emerging field until recently dominated by experiments. The major bottleneck in exploration of this phenomenon with atomistic mo…
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…