A bond-order potential for the Al–Cu–H ternary system

Zhou, X. W.; Ward, D. K.; Foster, M. E.

doi:10.1039/c8nj00513c

A bond-order potential for the Al–Cu–H ternary system

Journal Article · Mon Feb 26 23:00:00 EST 2018 · New Journal of Chemistry

DOI:https://doi.org/10.1039/c8nj00513c· OSTI ID:1429693

^[1]; Ward, D. K. ^[1]; Foster, M. E. ^[1]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Al-Based Al–Cu alloys have a very high strength to density ratio, and are therefore important materials for transportation systems including vehicles and aircrafts. These alloys also appear to have a high resistance to hydrogen embrittlement, and as a result, are being explored for hydrogen related applications. To enable fundamental studies of mechanical behavior of Al–Cu alloys under hydrogen environments, we have developed an Al–Cu–H bond-order potential according to the formalism implemented in the molecular dynamics code LAMMPS. Our potential not only fits well to properties of a variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces, but also passes stringent molecular dynamics simulation tests that sample chaotic configurations. Careful studies verified that this Al–Cu–H potential predicts structural property trends close to experimental results and quantum-mechanical calculations; in addition, it properly captures Al–Cu, Al–H, and Cu–H phase diagrams and enables simulations of H₂ dissociation, chemisorption, and absorption on Al–Cu surfaces.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1429693

Report Number(s):: SAND--2017-12659J; 658934

Journal Information:: New Journal of Chemistry, Journal Name: New Journal of Chemistry Journal Issue: 7 Vol. 42; ISSN NJCHE5; ISSN 1144-0546

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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