4 papers
Higher order anharmonicity and polymorphism in the lattice thermal conductivity of transition metal dichalcogenides
Marta Loletti, Qi Ren, Zhuyao Chang +6
We present a comprehensive {\it ab initio} study of the effect of higher-order anharmonicity and polymorphism on the lattice thermal conductivity, , of single-layer transi…
Computational uncertainties in lattice thermal conductivity prediction of crystalline solids
Yagyank Srivastava, Amey G. Gokhale, Ankit Jain
We report computational uncertainties in Boltzmann Transport Equation (BTE)-based lattice thermal conductivity prediction of 50 diverse semiconductors from the use of different BTE…
Accelerating Phonon Thermal Conductivity Prediction by an Order of Magnitude Through Machine Learning-Assisted Extraction of Anharmonic Force Constants
Yagyank Srivastava, Ankit Jain
The calculation of material phonon thermal conductivity from density functional theory calculations requires computationally expensive evaluation of anharmonic interatomic force co…
End-to-end Material Thermal Conductivity Prediction through Machine Learning
Yagyank Srivastava, Ankit Jain
We investigated the accelerated prediction of the thermal conductivity of materials through end- to-end structure-based approaches employing machine learning methods. Due to the no…