/tag/materials-science
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)
Pulse Laser Irradiation and Surface Morphology
Dr. Zhigilei and his team are using Rivanna to perform large-scale atomistic simulations aimed at revealing fundamental processes responsible for the modification of surface morphology and microstructure of metal targets treated by short pulse laser irradiation. The simulations are performed with a highly-optimized parallel computer code capable of reproducing collective dynamics in systems consisting of up to billions of atoms. As a result, the simulations naturally account for the complexity of the material response to the rapid laser energy deposition and provide clear visual representations, or “atomic movies,” of laser-induced dynamic processes. The mechanistic insights revealed in the simulations have an immediate impact on the development of the theoretical understanding of laser-induced processes and assist in optimization of laser processing parameters in current applications based on laser surface modification and nanoparticle generation in laser ablation.
