5 citations · 10 across the 3 of their papers we have counts for
6 papers
First-principles calculations of the thermodynamic factor of multicomponent alloys
Damien K. J. Lee, Shashank Saxena, Anton Van der Ven +1
Computing non-dilute diffusion coefficients from Onsager transport coefficients of a multicomponent alloy requires the thermodynamic factor, which measures the curvature of the fre…
Predicting temperature-dependent failure and transformation zones in 2D silica glass through quasistatic Gaussian Phase Packets
Miguel Spínola, Shashank Saxena, Franz Bamer +1
The athermal quasistatic (AQS) method is a powerful technique to study the mechanical behavior of disordered systems. However, its applicability is limited to temperatures near zer…
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…
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…
Finite-temperature surface elasticity of crystalline solids
Shashank Saxena, Miguel Spinola, Prateek Gupta +1
Surface energies and surface elasticity largely affect the mechanical response of nanostructures as well as the physical phenomenon associated with surfaces such as evaporation and…