Development of an inter-atomic potential for the Pd-H binary system.

Zimmerman, Jonathan A. ; Hoyt, Jeffrey John (McMaster University, Hamilton, Ontario, Canada) ; Leonard, Francois Leonard ; Griffin, Joshua D. ; Zhou, Xiao Wang

Sandia National Laboratories

关键词: Alloys;    36 Materials Science;    Solubility;    Palladium Hydrides;    Bubbles;   

DOI  :  10.2172/1028922
RP-ID  :  SAND2007-5976
RP-ID  :  AC04-94AL85000
RP-ID  :  1028922

美国|英语

来源: UNT Digital Library

【 摘 要 】

Ongoing research at Sandia National Laboratories has been in the area of developing models and simulation methods that can be used to uncover and illuminate the material defects created during He bubble growth in aging bulk metal tritides. Previous efforts have used molecular dynamics calculations to examine the physical mechanisms by which growing He bubbles in a Pd metal lattice create material defects. However, these efforts focused only on the growth of He bubbles in pure Pd and not on bubble growth in the material of interest, palladium tritide (PdT), or its non-radioactive isotope palladium hydride (PdH). The reason for this is that existing inter-atomic potentials do not adequately describe the thermodynamics of the Pd-H system, which includes a miscibility gap that leads to phase separation of the dilute (alpha) and concentrated (beta) alloys of H in Pd at room temperature. This document will report the results of research to either find or develop inter-atomic potentials for the Pd-H and Pd-T systems, including our efforts to use experimental data and density functional theory calculations to create an inter-atomic potential for this unique metal alloy system.