224 citations · 388 across the 11 of their papers we have counts for
12 papers
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…
Automated Analysis to Reveal Grain Boundary Phase Microstructures
R. Daniel Moore, Ian S. Winter, Robert E. Rudd +2
We develop a method for analyzing grain boundary (GB) microstructures that identifies distinct interfacial phases and the dislocation line defects separating them. Similar to bulk…
Ductility and Brittle Fracture of Tungsten by Disconnection Pile-up on Twin Boundaries
Omar Hussein, Nicolas Bertin, Jakub Veverka +5
Refractory body-centered cubic (BCC) metals and alloys are of extraordinary importance in modern technological and structural applications. However, their wider adoption in science…
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…
Quantifying and Visualizing the Microscopic Degrees of Freedom of Grain Boundaries in the Wigner-Seitz Cell of the Displacement-Shift-Complete Lattice
Ian S. Winter, Timofey Frolov
We introduce a grain boundary (GB) translation vector, , to describe and quantify the domain of the microscopic degrees of freedom of GBs. It has long been recogni…
Quasi-aperiodic grain boundary phases of Σ5 tilt grain boundaries in refractory metals
Enze Chen, Timofey Frolov
We report new ground-state structures and phase transitions in 5[001] tilt grain boundaries (GBs) in body-centered cubic (BCC) refractory metals Nb, Ta, Mo, and W. 5 tilt GBs…
Grand canonical generative diffusion model for crystalline phases and grain boundaries
Bo Lei, Enze Chen, Hyuna Kwon +5
The diffusion model has emerged as a powerful tool for generating atomic structures for materials science. This work calls attention to the deficiency of current particle-based dif…
Topological grain boundary segregation transitions
Vivek Devulapalli, Enze Chen, Tobias Brink +2
Engineering structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Theoretically it has been sugge…
Grand canonically optimized grain boundary phases in hexagonal close-packed titanium
Enze Chen, Tae Wook Heo, Brandon C. Wood +2
Grain boundaries (GBs) profoundly influence the properties and performance of materials, emphasizing the importance of understanding the GB structure and phase behavior. As recent…
Phase Pattern Formation in Grain Boundaries
Ian S. Winter, Timofey Frolov
In this work we derive conditions that predict the existence of two-phase periodic-pattern grain boundary structures that are stable against coarsening. While previous research has…
Effect of interface phase transformations on diffusion and segregation in high-angle grain boundaries
T. Frolov, S. V. Divinski, M. Asta +1
Recent experimental measurements of Ag impurity diffusion in the Σ5 (310) grain boundary (GB) in Cu revealed an unusual non-Arrhenius behavior suggestive of a possible structural t…
Thermodynamics of coherent interfaces under mechanical stresses. I. Theory
T. Frolov, Y. Mishin
We present a thermodynamic theory of plane coherent solid-solid interfaces in multicomponent systems subject to nonhydrostatic mechanical stresses. The interstitial and substitutio…