AVS 56th International Symposium & Exhibition
    Thin Film Tuesday Sessions
       Session TF1-TuA

Invited Paper TF1-TuA1
First Principles Modeling of Hydrogen Diffusion in Thin Films: Crystalline Alloys, Amorphous Alloys, and Metal Hydrides

Tuesday, November 10, 2009, 2:00 pm, Room B3

Session: Computational Modeling and Analysis of Thin Films
Presenter: D. Sholl, Georgia Institute of Technology
Authors: D. Sholl, Georgia Institute of Technology
S. Hao, Georgia Institute of Technology
L. Semidey-Flecha, Georgia Institute of Technology
C. Ling, Georgia Institute of Technology
S.-G. Kang, Georgia Institute of Technology
Correspondent: Click to Email
The diffusion of hydrogen through thin films is important in a variety of technological applications, including development of membranes for hydrogen purification and control of hydrogen uptake in solid state storage materials. First principles calculations can play an important complementary role to experimental studies of these phenomena. Examples will be discussed of using first principles approaches in combination with cluster expansions and kinetic Monte Carlo to predict hydrogen permeation rates through crystalline and amorphous metal alloys used as membranes. In these materials, hydrogen exists as an uncharged interstitial atom. We will also discuss the diffusion mechanisms of hydrogen in ionic metal hydrides such as magnesiusm hydride and simple borohydrides. Understanding the diffusion mechanisms that exist in these materials has created opportunities for enhancing hydrogen transport rates in this important class of materials.