Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session F58: Electrons, Phonons, Electron-Phonon Scattering, and Phononics III
8:00 AM–11:00 AM,
Tuesday, March 5, 2024
Room: 205D
Sponsoring
Unit:
DCOMP
Chair: Samuel Poncé, UCLouvain
Abstract: F58.00009 : The Anharmonic LAttice DYNamics (ALADYN) suite of codes and thermal properties of materials from first-principles data*
10:00 AM–10:12 AM
Presenter:
Keivan Esfarjani
(University of Virginia)
Authors:
Keivan Esfarjani
(University of Virginia)
Yuan Liang
(University of Virginia)
Safoura Nayebsadeghi
(U of Virginia)
Bikash Timalsina
(U of Virginia)
Ruoshi Sun
(U of Virginia)
The first code, FOrce Constants EXtraction (FOCEX) is able to extract from a force-displacement data anharmonic force constants up to rank 4. From them, a second code, THERMACOND, calculates the phonon dispersion and solves the Boltzmann equation to calculate the lattice THERMAl CONDuctivity beyond the relaxation time approximation.
Results on simple crystals such as FCC Ge and RbBr, and more complex structures such as the Pnma phase of GeSe, will be illustrated. A third code, ANharmonic FOrce MOlecular Dynamics (ANFOMOD) allows the user to use this force field to perform molecular dynamics and calculate for instance the thermal conductivity by using the Green-Kubo formula.
Finally, at high temperatures, lattice dynamical properties are described using the Self-COnsistent Phonon theory, SCOP. This code calculates, at a given temperature, the effective harmonic force constants, the related phonons and the equilibrium, eventually deformed, crystal structure and the relaxed atomic positions. It is therefore able to predict structural phase transitions in addition to thermal expansion.
These codes are now made available to the public under the GPL-3.0 licence, and can be freely downloaded from our github page.
https://github.com/KeivanS/Anharmonic-lattice-dynamics
The documentation and tutorials can be found at:
https://aladyn.readthedocs.io/en/latest/run.html
*This work was supported by NSF under the Cyberinfrastructure for Sustained Scientific Innovation program.
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