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Ab initio elasticity at finite temperature and stress in ferroelectrics
Mark A. Mathis, Chris A. Marianetti
Computing the temperature and stress dependence of the full elastic constant tensor from first-principles in non-cubic materials remains a challenging problem. Here we circumvent t…
Benchmarking phonon anharmonicity in machine learning interatomic potentials
Sasaank Bandi, Chao Jiang, Chris A. Marianetti
Machine learning approaches have recently emerged as powerful tools to probe structure-property relationships in crystals and molecules. Specifically, Machine learning interatomic…
Phonon thermal transport in UO via self-consistent perturbation theory
Shuxiang Zhou, Enda Xiao, Hao Ma +5
Computing thermal transport from first-principles in UO is complicated due to the challenges associated with Mott physics. Here we use irreducible derivative approaches to comp…
First-principles determination of the phonon-point defect scattering and thermal transport due to fission products in ThO2
Linu Malakkal, Ankita Katre, Shuxiang Zhou +4
This work presents the first principles calculations of the lattice thermal conductivity degradation due to point defects in thorium dioxide using an alternative solution of the Pi…
Precisely computing phonons via irreducible derivatives
Sasaank Bandi, C. A. Marianetti
Computing phonons from first-principles is typically considered a solved problem, yet inadequacies in existing techniques continue to yield deficient results in systems with sensit…
Anharmonic phonon behavior via irreducible derivatives: self-consistent perturbation theory and molecular dynamics
Enda Xiao, Chris A. Marianetti
Cubic phonon interactions are now regularly computed from first principles, and the quartic interactions have begun to receive more attention. Given this realistic anharmonic vibra…