113 citations · 113 across the 2 of their papers we have counts for
3 papers
Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys
Anirudh Raju Natarajan, Anton Van der Ven
The generalized stacking fault energy is a key ingredient to mesoscale models of dislocations. Here we develop an approach to quantify the dependence of generalized stacking fault…
Machine learning the DFT potential energy surface for inorganic halide perovskite CsPbBr
John C. Thomas, Jonathon S. Bechtel, Anirudh Raju Natarajan +1
Structural phase transitions as a function of temperature dictate the structure--functionality relationships in many technologically important materials. Harmonic Hamiltonians have…
Machine learning materials physics: Integrable deep neural networks enable scale bridging by learning free energy functions
G. H. Teichert, A. R. Natarajan, A. Van der Ven +1
The free energy of a system is central to many material models. Although free energy data is not generally found directly, its derivatives can be observed or calculated. In this wo…