12 citations · 25 across the 3 of their papers we have counts for
5 papers
Long-term atomistic finite-temperature substitutional diffusion
Shashank Saxena, Prateek Gupta, Dennis M. Kochmann
Simulating long-term mass diffusion kinetics with atomic precision is important to predict chemical and mechanical properties of alloys over time scales of engineering interest in…
Finite-temperature grain boundary properties from quasistatic atomistics
Miguel Spínola, Shashank Saxena, Prateek Gupta +2
Grain boundary (GB) properties greatly influence the mechanical, electrical, and thermal response of polycrystalline materials. Most computational studies of GB properties at finit…
Baroclinic interaction of forced shock waves with random thermal gradients
Joaquim P. Jossy, Prateek Gupta
Density gradients aligned at an angle to pressure gradients result in baroclinic torque in fluid flows, generating vorticity. In this work, we study the vorticity generated by the…
GNN-Assisted Phase Space Integration with Application to Atomistics
Shashank Saxena, Jan-Hendrik Bastek, Miguel Spinola +2
Overcoming the time scale limitations of atomistics can be achieved by switching from the state-space representation of Molecular Dynamics (MD) to a statistical-mechanics-based rep…
Nonequilibrium thermomechanics of Gaussian phase packet crystals: application to the quasistatic quasicontinuum method
Prateek Gupta, Michael Ortiz, Dennis M. Kochmann
The quasicontinuum method was originally introduced to bridge across length scales -- from atomistics to significantly larger continuum scales -- thus overcoming a key limitation o…