544 citations · 721 across the 7 of their papers we have counts for
9 papers
MOSAIC: Addressing Space for Local, Steerable, and Scalable Atomistic Generation
Ishan Nadkarni, Sebastien Hamel, Flynn Walsh +1
Generative models are opening new possibilities in molecular discovery and materials science. Realizing this potential, however, requires both local control over atomic placement a…
Finite-temperature grain boundary phases, transformations, and diagrams in alloys
Flynn Walsh, Timofey Frolov
Current understanding of alloy grain boundaries is limited by the incompleteness of atomistic simulation techniques, which either neglect entropy or artificially constrain the atom…
Monte Carlo Simulations of Crystal Defects in Open Ensembles
Flynn Walsh, Babak Sadigh, Joseph T. McKeown +1
Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. Th…
Ductility mechanisms in complex concentrated refractory alloys from atomistic fracture simulations
Wenqing Wang, Punit Kumar, David H. Cook +6
The striking variation in damage tolerance among refractory complex concentrated alloys is examined through the analysis of atomistic fracture simulations, contrasting behavior in…
Multiple origins of extra electron diffractions in fcc metals
Flynn Walsh, Mingwei Zhang, Robert O. Ritchie +2
Diffuse intensities in the electron diffraction patterns of concentrated face-centered cubic solid solutions have been widely attributed to chemical short-range order, although thi…
Theoretical antiferromagnetism of ordered face-centered cubic Cr-Ni alloys
Flynn Walsh, Robert O. Ritchie, Mark Asta
Contrary to prior calculations, the Ni-rich ordered structures of the Cr-Ni alloy system are found to be antiferromagnetic under semi-local density-functional theory. The optimizat…
Extra electron reflections in concentrated alloys do not necessitate short-range order
Flynn Walsh, Mingwei Zhang, Robert O. Ritchie +2
In many concentrated alloys of current interest, the observation of diffuse superlattice intensities by transmission electron microscopy has been attributed to chemical short-range…
Exceptional fracture toughness of CrCoNi-based medium- and high-entropy alloys close to liquid helium temperatures
Dong Liu, Qin Yu, Saurabh Kabra +10
Medium- and high-entropy alloys based on the CrCoNi-system have been shown to display outstanding strength, tensile ductility and fracture toughness (damage-tolerance properties),…
Magnetically driven short-range order can explain anomalous measurements in CrCoNi
Flynn Walsh, Mark Asta, Robert O. Ritchie
The presence, nature, and impact of chemical short-range order in the multi-principal element alloy CrCoNi are all topics of current interest and debate. First-principles calculati…