Speaker: Dr. Yong Lu, Beijing Computational Science Research Center

Abstract: The phonon quasiparticles approach is a hybrid strategy to obtain anharmonic frequency shifts from first principles molecular dynamics simulations in modest size supercells. This approach is effective irrespective of crystal structure complexity and facilitates calculation of full anharmonic phonon dispersions, as long as phonon quasiparticles are well defined. We validate this approach to obtain anharmonic effects with calculations in multiphase of Be metal, which has been considered as a possible ablator material for fuel capsules in inertial confinement fusion (ICF) experiments. Combining thoroughly sampled quasiparticle dispersions with the phonon gas model we can obtain first-principles anharmonic free energy.

Date&Time: January 30, 2015 (Friday), 14:30–15:30
Location: 606 Conference Room