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

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 H 2 dissociation, chemisorption, and absorption on Al–Cu surfaces.
Authors:
ORCiD logo [1] ;  [1] ;  [1]
  1. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Publication Date:
Report Number(s):
SAND-2017-12659J
Journal ID: ISSN 1144-0546; NJCHE5; 658934
Grant/Contract Number:
AC04-94AL85000
Type:
Accepted Manuscript
Journal Name:
New Journal of Chemistry
Additional Journal Information:
Journal Volume: 42; Journal Issue: 7; Journal ID: ISSN 1144-0546
Publisher:
Royal Society of Chemistry
Research Org:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1429693

Zhou, X. W., Ward, D. K., and Foster, M. E.. A bond-order potential for the Al–Cu–H ternary system. United States: N. p., Web. doi:10.1039/c8nj00513c.
Zhou, X. W., Ward, D. K., & Foster, M. E.. A bond-order potential for the Al–Cu–H ternary system. United States. doi:10.1039/c8nj00513c.
Zhou, X. W., Ward, D. K., and Foster, M. E.. 2018. "A bond-order potential for the Al–Cu–H ternary system". United States. doi:10.1039/c8nj00513c.
@article{osti_1429693,
title = {A bond-order potential for the Al–Cu–H ternary system},
author = {Zhou, X. W. and Ward, D. K. and Foster, M. E.},
abstractNote = {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.},
doi = {10.1039/c8nj00513c},
journal = {New Journal of Chemistry},
number = 7,
volume = 42,
place = {United States},
year = {2018},
month = {2}
}

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
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