403 citations · 957 across the 25 of their papers we have counts for
6 papers · 1 filter
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
Atomistic mechanisms of binary alloy surface segregation from nanoseconds to seconds using accelerated dynamics
Richard B. Garza, Jiyoung Lee, Mai H. Nguyen +6
Although the equilibrium composition of many alloy surfaces is well understood, the rate of transient surface segregation during annealing is not known, despite its crucial effect…
Statistical mechanics of kinks on a gliding screw dislocation
M. Boleininger, M. Gallauer, S. L. Dudarev +3
The ability of a body-centered cubic metal to deform plastically is limited by the thermally activated glide motion of screw dislocations, which are line defects with a mobility ex…
Evidence for percolation diffusion of cations and material recovery in disordered pyrochlore from accelerated molecular dynamics simulations
Romain Perriot, Blas P. Uberuaga, Richard J. Zamora +2
We used classical and accelerated molecular dynamics simulations to characterize vacancy-mediated diffusion of cations in GdTiO pyrochlore as a function of the disorder…
Diffusion and transformation kinetics of small Helium clusters in bulk Tungsten
Danny Perez, Thomas Vogel, Blas P. Uberuaga
The production of energy through nuclear fusion poses serious challenges related to the stability and performance of materials in extreme conditions. In particular, the constant bo…
Sampling in the multicanonical ensemble: Small He clusters in W
Thomas Vogel, Danny Perez
We carry out generalized-ensemble molecular dynamics simulations of the formation of small Helium (He) clusters in bulk Tungsten (W), a process of practical relevance for fusion en…