3 papers
cond-mat.mtrl-sci2025
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…
cond-mat.mes-hall2025
Higher-order thermal transport theory for phonon thermal transport in semiconductors using lattice dynamics calculations and the Boltzmann transport equation
Ankit Jain, Yagyank Srivastava, Amey G. Gokhale +2
The phonon thermal conductivity of semiconducting periodic solids can be obtained using the lattice dynamics calculations along with the Boltzmann transport equation and with input…
cond-mat.mtrl-sci2024
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…