Thermal properties of materials from first-principles

Thermal properties of materials from first-principles

Prof. Esfarjani’s group is using the HPC cluster to develop the Anharmonic LAttice DYNamics (ALADYN) software suite to calculate thermal transport properties and phase transitions from first-principles. The codes can extract force constants, solve the Boltzmann transport equation, predict thermal equilibrium based on the self-consistent phonon theory, and run molecular dynamics simulations within an anharmonic force field. The figure shows the phonon density of states and dispersion curve of Ge obtained from ALADYN.

PI: Keivan Esfarjani, PhD (Department of Materials Science & Engineering)


Publications

  • Keivan Esfarjani, Harold Stokes, Safoura Nayeb Sadeghi, Yuan Liang, Bikash Timalsina, Han Meng, Junichiro Shiomi, Bolin Liao, Ruoshi Sun. "ALADYN: a set of Anharmonic LAttice DYNamics codes to compute thermodynamic and thermal transport properties of crystalline solids." Computer Programs in Physics, Volume ?, Issue ?, ? 2025. https://doi.org/10.1016/j.cpc.2025.109575