Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session E20: First-principles Modeling of Excited-state Phenomena in Materials IV: Time-dependent Density Functional Theory
8:00 AM–11:00 AM,
Tuesday, March 5, 2019
BCEC
Room: 157A
Sponsoring
Units:
DCOMP DMP
Chair: Sahar Sharifzadeh, Boston University
Abstract: E20.00009 : Vicinage effects in the stopping power of molecular hydrogen in aluminum*
10:00 AM–10:12 AM
Presenter:
Edwin Quashie
(Quantum Simulation Group, Lawrence Livermore National Laboratory)
Authors:
Edwin Quashie
(Quantum Simulation Group, Lawrence Livermore National Laboratory)
Xavier Andrade
(Quantum Simulation Group, Lawrence Livermore National Laboratory)
Alfredo A. Correa
(Quantum Simulation Group, Lawrence Livermore National Laboratory)
We observed that the stopping power strongly depends on the orientation of the H2 molecule and differs significantly from the stopping of He and (twice) the stopping of H. The position of the maximum stopping changes from v = 1.3 a.u. for H to v = 1.8 a.u. for H2 projectiles. We also study the effect of the interatomic forces and equilibrium distances as a function of the projectile velocity, allowing us to make a prediction of the behavior of the molecule during the stopping process. Our results agree with the available experimental results for the stopping of H2 molecules in aluminum thin films and allows us to understand those results.
*Prepared by LLNL under Contract DE-AC52-07NA27344. Computing support for this work came from the Lawrence Livermore National Laboratory Institutional Computing Grand Challenge program.
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