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

Abstract

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.

Authors:
ORCiD logo [1];  [1];  [1]
  1. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1429693
Report Number(s):
SAND-2017-12659J
Journal ID: ISSN 1144-0546; NJCHE5; 658934; TRN: US1802480
Grant/Contract Number:  
AC04-94AL85000
Resource 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
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

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., 2018. 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. https://doi.org/10.1039/c8nj00513c
Zhou, X. W., Ward, D. K., and Foster, M. E. Tue . "A bond-order potential for the Al–Cu–H ternary system". United States. https://doi.org/10.1039/c8nj00513c. https://www.osti.gov/servlets/purl/1429693.
@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 = {Tue Feb 27 00:00:00 EST 2018},
month = {Tue Feb 27 00:00:00 EST 2018}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 11 works
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Figures / Tables:

Table B-II Table B-II: One-body BOP parameters for Al-Cu-H system.

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Works referenced in this record:

Positron Lifetime Spectroscopy and Trapping at Vacancies in Aluminium
journal, January 1987


A rationalization of secondary defect structures in aluminium-based alloys
journal, March 1971


Atomistic simulations of the vapor deposition of Ni/Cu/Ni multilayers: The effects of adatom incident energy
journal, August 1998

  • Zhou, X. W.; Wadley, H. N. G.
  • Journal of Applied Physics, Vol. 84, Issue 4
  • DOI: 10.1063/1.368297

Analytic bond-order potential for the gallium arsenide system
journal, January 2006


Hydrogen Embrittlement of Aluminum: The Crucial Role of Vacancies
journal, April 2005


An analytical bond-order potential for the aluminum copper binary system
journal, September 2016


Solubility of hydrogen in metals under high hydrogen pressures: Thermodynamical calculations
journal, September 1992


Effect of Fe Segregation on the Migration of a Non-Symmetric Σ5 Tilt Grain Boundary in Al
journal, January 2005

  • Mendelev, M. I.; Srolovitz, D. J.; Ackland, G. J.
  • Journal of Materials Research, Vol. 20, Issue 1
  • DOI: 10.1557/JMR.2005.0024

An analytical bond-order potential for the copper–hydrogen binary system
journal, January 2015


Surface free energies of solid metals: Estimation from liquid surface tension measurements
journal, January 1977


Development of suitable interatomic potentials for simulation of liquid and amorphous Cu–Zr alloys
journal, April 2009


Interactions between hydrogen impurities and vacancies in Mg and Al: A comparative analysis based on density functional theory
journal, November 2009


Analytic bond-order potentials beyond Tersoff-Brenner. I. Theory
journal, April 1999


Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Interatomic interactions in the effective-medium theory
journal, May 1987


Calculation of the surface segregation of Ni-Cu alloys with the use of the embedded-atom method
journal, December 1985


Single‐crystal elastic constants of Al 2 Cu
journal, June 1978

  • Eshelman, F. R.; Smith, J. F.
  • Journal of Applied Physics, Vol. 49, Issue 6
  • DOI: 10.1063/1.325278

Simple analytical embedded-atom-potential model including a long-range force for fcc metals and their alloys
journal, September 1996


Embedded-atom interatomic potentials for hydrogen in metals and intermetallic alloys
journal, October 1996


Structural stability and lattice defects in copper: Ab initio , tight-binding, and embedded-atom calculations
journal, May 2001


Hydrogen surface interactions on clean and on oxidized polycrystalline aluminium and Al 5083 alloy
journal, August 1991


Chemisorption of hydrogen on stepped (410) surfaces of Ni and Cu
journal, September 1995


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu
journal, April 2008


Atomic scale structure of sputtered metal multilayers
journal, November 2001


Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys
journal, June 2012


Atomistic modeling of the Al–H and Ni–H systems
journal, June 2011

  • Ko, Won-Seok; Shim, Jae-Hyeok; Lee, Byeong-Joo
  • Journal of Materials Research, Vol. 26, Issue 12
  • DOI: 10.1557/jmr.2011.95

Analytic bond-order potentials for multicomponent systems
journal, January 2004

  • Pettifor, D. G.; Finnis, M. W.; Nguyen-Manh, D.
  • Materials Science and Engineering: A, Vol. 365, Issue 1-2
  • DOI: 10.1016/j.msea.2003.09.001

Methods of conjugate gradients for solving linear systems
journal, December 1952

  • Hestenes, M. R.; Stiefel, E.
  • Journal of Research of the National Bureau of Standards, Vol. 49, Issue 6
  • DOI: 10.6028/jres.049.044

Simulations of hydrogen diffusion at grain boundaries in aluminum
journal, August 2009


The Nelder-Mead Simplex Procedure for Function Minimization
journal, February 1975


Statistical model of defects in Al-H system
journal, January 2010


Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys
journal, June 1986


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Dynamics of H 2 dissociation on Cu(100): Effects of surface defects
journal, June 1996

  • Xie, Jianjun; Jiang, Ping; Zhang, Kaiming
  • The Journal of Chemical Physics, Vol. 104, Issue 24
  • DOI: 10.1063/1.471727

Bounded Analytic Bond-Order Potentials for σ and π Bonds
journal, May 2000


Valence-dependent analytic bond-order potential for magnetic transition metals
journal, December 2011


Hydrogen diffusion and trapping in a low copper 7xxx aluminium alloy investigated by Scanning Kelvin Probe Force Microscopy
journal, October 2017

  • Oger, Loïc; Lafouresse, Manon Chloé; Odemer, Grégory
  • Materials Science and Engineering: A, Vol. 706
  • DOI: 10.1016/j.msea.2017.08.119

General application of Tolman’s concept of activation energy
journal, December 2017

  • Rafatijo, Homayoon; Thompson, Donald L.
  • The Journal of Chemical Physics, Vol. 147, Issue 22
  • DOI: 10.1063/1.5009751

Interatomic potential for the Al-Cu system
journal, February 2011


Molecular dynamic simulation of aluminum–water reactions using the ReaxFF reactive force field
journal, May 2011


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Development of a ReaxFF Reactive Force Field for Ettringite and Study of its Mechanical Failure Modes from Reactive Dynamics Simulations
journal, April 2012

  • Liu, Lianchi; Jaramillo-Botero, Andres; Goddard, William A.
  • The Journal of Physical Chemistry A, Vol. 116, Issue 15
  • DOI: 10.1021/jp210135j

Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
journal, June 1984


On the stacking-fault energies of copper alloys
journal, January 1977


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


Vacancy concentrations in metals
journal, February 1978


Hydrogen adsorption on Al(100)
journal, April 1988


Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers
journal, April 2004


Differential Evolution – A Simple and Efficient Heuristic for global Optimization over Continuous Spaces
journal, January 1997

  • Storn, Rainer; Price, Kenneth
  • Journal of Global Optimization, Vol. 11, Issue 4, p. 341-359
  • DOI: 10.1023/A:1008202821328

Theory of structural trends within 4 d and 5 d transition metal topologically close-packed phases
journal, June 2011


Interatomic potentials for monoatomic metals from experimental data and ab initio calculations
journal, February 1999


Analytic bond-order potential for open and close-packed phases
journal, April 2002


An Interatomic Pair Potential for Aluminium Calculation of Stacking Fault Energy
journal, July 1982


Atomistics of void formation in irradiated copper
journal, October 1993


Analytic bond-order potential for predicting structural trends across the s p -valent elements
journal, October 2005


Thermodynamic evaluation of the Al-H system
journal, November 2004

  • Qiu, Caian; Olson, Gregory B.; Opalka, Susanne M.
  • Journal of Phase Equilibria and Diffusion, Vol. 25, Issue 6
  • DOI: 10.1007/s11669-004-0065-1

Optimization by Simulated Annealing
journal, May 1983


Parametrization of a reactive force field for aluminum hydride
journal, July 2009

  • Ojwang, J. G. O.; van Santen, Rutger A.; Kramer, Gert Jan
  • The Journal of Chemical Physics, Vol. 131, Issue 4
  • DOI: 10.1063/1.3182853

Trapping of hydrogen to lattice defects in nickel
journal, May 1995

  • Angelo, J. E.; Moody, N. R.; Baskes, M. I.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 3, Issue 3
  • DOI: 10.1088/0965-0393/3/3/001

Atomic-scale simulation of intergranular segregation of H in Al–Mg: implications for H-induced damage
journal, December 2003


Hydrogen in aluminum: First-principles calculations of structure and thermodynamics
journal, April 2004


Hydrogen interactions with metals
journal, March 1975


High-resolution X-ray luminescence extension imaging
journal, February 2021


Thermodynamic Evaluation of the Al-H System
journal, December 2004

  • Qiu, Caian; Olson, Gregory B.; Opalka, Susanne M.
  • Journal of Phase Equilibria & Diffusion, Vol. 25, Issue 6
  • DOI: 10.1361/15477020421043

Van der Waals density functionals applied to solids
text, January 2011


Works referencing / citing this record:

An Analytical Bond Order Potential for Mg−H Systems
journal, January 2019


Impact of Molecular Dynamics Simulations on Research and Development of Semiconductor Materials
journal, January 2019