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:
-
- 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}
}
Web of Science
Figures / Tables:
Works referenced in this record:
Positron Lifetime Spectroscopy and Trapping at Vacancies in Aluminium
journal, January 1987
- Schaefer, Hans Eckhardt; Gugelmeier, R.; Schmolz, M.
- Materials Science Forum, Vol. 15-18
A rationalization of secondary defect structures in aluminium-based alloys
journal, March 1971
- Westmacott, K. H.; Peck, R. L.
- Philosophical Magazine, Vol. 23, Issue 183
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
Analytic bond-order potential for the gallium arsenide system
journal, January 2006
- Murdick, D. A.; Zhou, X. W.; Wadley, H. N. G.
- Physical Review B, Vol. 73, Issue 4
Hydrogen Embrittlement of Aluminum: The Crucial Role of Vacancies
journal, April 2005
- Lu, Gang; Kaxiras, Efthimios
- Physical Review Letters, Vol. 94, Issue 15
An analytical bond-order potential for the aluminum copper binary system
journal, September 2016
- Zhou, X. W.; Ward, D. K.; Foster, M. E.
- Journal of Alloys and Compounds, Vol. 680
Solubility of hydrogen in metals under high hydrogen pressures: Thermodynamical calculations
journal, September 1992
- Sugimoto, H.; Fukai, Y.
- Acta Metallurgica et Materialia, Vol. 40, Issue 9
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
An analytical bond-order potential for the copper–hydrogen binary system
journal, January 2015
- Zhou, X. W.; Ward, D. K.; Foster, M.
- Journal of Materials Science, Vol. 50, Issue 7
Surface free energies of solid metals: Estimation from liquid surface tension measurements
journal, January 1977
- Tyson, W. R.; Miller, W. A.
- Surface Science, Vol. 62, Issue 1
Development of suitable interatomic potentials for simulation of liquid and amorphous Cu–Zr alloys
journal, April 2009
- Mendelev, M. I.; Kramer, M. J.; Ott, R. T.
- Philosophical Magazine, Vol. 89, Issue 11
Interactions between hydrogen impurities and vacancies in Mg and Al: A comparative analysis based on density functional theory
journal, November 2009
- Ismer, Lars; Park, Min Sik; Janotti, Anderson
- Physical Review B, Vol. 80, Issue 18
Analytic bond-order potentials beyond Tersoff-Brenner. I. Theory
journal, April 1999
- Pettifor, D. G.; Oleinik, I. I.
- Physical Review B, Vol. 59, Issue 13
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Interatomic interactions in the effective-medium theory
journal, May 1987
- Jacobsen, K. W.; Norskov, J. K.; Puska, M. J.
- Physical Review B, Vol. 35, Issue 14
Calculation of the surface segregation of Ni-Cu alloys with the use of the embedded-atom method
journal, December 1985
- Foiles, S. M.
- Physical Review B, Vol. 32, Issue 12
On the role of the termolecular reactions 2O 2 + H 2 → 2HO 2 and 2O 2 + H 2 → H + HO 2 + O 2 in formation of the first radicals in hydrogen combustion: ab initio predictions of energy barriers
journal, January 2017
- Monge-Palacios, M.; Rafatijo, Homayoon
- Physical Chemistry Chemical Physics, Vol. 19, Issue 3
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
Simple analytical embedded-atom-potential model including a long-range force for fcc metals and their alloys
journal, September 1996
- Cai, J.; Ye, Y. Y.
- Physical Review B, Vol. 54, Issue 12
Embedded-atom interatomic potentials for hydrogen in metals and intermetallic alloys
journal, October 1996
- Ruda, M.; Farkas, D.; Abriata, J.
- Physical Review B, Vol. 54, Issue 14
Structural stability and lattice defects in copper: Ab initio , tight-binding, and embedded-atom calculations
journal, May 2001
- Mishin, Y.; Mehl, M. J.; Papaconstantopoulos, D. A.
- Physical Review B, Vol. 63, Issue 22
Hydrogen surface interactions on clean and on oxidized polycrystalline aluminium and Al 5083 alloy
journal, August 1991
- Shamir, N.; Mintz, M. H.; Atzmony, U.
- Journal of the Less Common Metals, Vol. 172-174
Chemisorption of hydrogen on stepped (410) surfaces of Ni and Cu
journal, September 1995
- Sun, Qiang; Xie, Jianjun; Zhang, Tao
- Surface Science, Vol. 338, Issue 1-3
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu
journal, April 2008
- Mendelev, M. I.; Kramer, M. J.; Becker, C. A.
- Philosophical Magazine, Vol. 88, Issue 12
Atomic scale structure of sputtered metal multilayers
journal, November 2001
- Zhou, X. W.; Wadley, H. N. G.; Johnson, R. A.
- Acta Materialia, Vol. 49, Issue 19
Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys
journal, June 2012
- Jelinek, B.; Groh, S.; Horstemeyer, M. F.
- Physical Review B, Vol. 85, Issue 24
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
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
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
Simulations of hydrogen diffusion at grain boundaries in aluminum
journal, August 2009
- Pedersen, Andreas; Jónsson, Hannes
- Acta Materialia, Vol. 57, Issue 14
The Nelder-Mead Simplex Procedure for Function Minimization
journal, February 1975
- Olsson, Donald M.; Nelson, Lloyd S.
- Technometrics, Vol. 17, Issue 1
Statistical model of defects in Al-H system
journal, January 2010
- Ji, Min; Wang, Cai-zhuang; Ho, Kai-ming
- Physical Review B, Vol. 81, Issue 2
Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys
journal, June 1986
- Foiles, S. M.; Baskes, M. I.; Daw, M. S.
- Physical Review B, Vol. 33, Issue 12
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
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
Bounded Analytic Bond-Order Potentials for and Bonds
journal, May 2000
- Pettifor, D. G.; Oleinik, I. I.
- Physical Review Letters, Vol. 84, Issue 18
Valence-dependent analytic bond-order potential for magnetic transition metals
journal, December 2011
- Drautz, Ralf; Pettifor, D. G.
- Physical Review B, Vol. 84, Issue 21
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
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
Interatomic potential for the Al-Cu system
journal, February 2011
- Apostol, F.; Mishin, Y.
- Physical Review B, Vol. 83, Issue 5
Molecular dynamic simulation of aluminum–water reactions using the ReaxFF reactive force field
journal, May 2011
- Russo, Michael F.; Li, Rong; Mench, Matthew
- International Journal of Hydrogen Energy, Vol. 36, Issue 10
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
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
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
journal, June 1984
- Daw, Murray S.; Baskes, M. I.
- Physical Review B, Vol. 29, Issue 12
On the stacking-fault energies of copper alloys
journal, January 1977
- Carter, C. B.; Ray, I. L. F.
- Philosophical Magazine, Vol. 35, Issue 1
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
Vacancy concentrations in metals
journal, February 1978
- Siegel, R. W.
- Journal of Nuclear Materials, Vol. 69-70
Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers
journal, April 2004
- Zhou, X. W.; Johnson, R. A.; Wadley, H. N. G.
- Physical Review B, Vol. 69, Issue 14
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
Theory of structural trends within and transition metal topologically close-packed phases
journal, June 2011
- Seiser, B.; Hammerschmidt, T.; Kolmogorov, A. N.
- Physical Review B, Vol. 83, Issue 22
Interatomic potentials for monoatomic metals from experimental data and ab initio calculations
journal, February 1999
- Mishin, Y.; Farkas, D.; Mehl, M. J.
- Physical Review B, Vol. 59, Issue 5
Analytic bond-order potential for open and close-packed phases
journal, April 2002
- Pettifor, D. G.; Oleinik, I. I.
- Physical Review B, Vol. 65, Issue 17
An Interatomic Pair Potential for Aluminium Calculation of Stacking Fault Energy
journal, July 1982
- Rautioaho, R. H.
- physica status solidi (b), Vol. 112, Issue 1
Atomistics of void formation in irradiated copper
journal, October 1993
- Shimomura, Y.; Guinan, M. W.; de la Rubia, T. Diaz
- Journal of Nuclear Materials, Vol. 205
Analytic bond-order potential for predicting structural trends across the -valent elements
journal, October 2005
- Drautz, Ralf; Murdick, Dewey A.; Nguyen-Manh, Duc
- Physical Review B, Vol. 72, Issue 14
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
Optimization by Simulated Annealing
journal, May 1983
- Kirkpatrick, S.; Gelatt, C. D.; Vecchi, M. P.
- Science, Vol. 220, Issue 4598
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
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
Atomic-scale simulation of intergranular segregation of H in Al–Mg: implications for H-induced damage
journal, December 2003
- Tanguy, D.; Magnin, T.
- Philosophical Magazine, Vol. 83, Issue 35
Hydrogen in aluminum: First-principles calculations of structure and thermodynamics
journal, April 2004
- Wolverton, C.; Ozoliņš, V.; Asta, M.
- Physical Review B, Vol. 69, Issue 14
Hydrogen interactions with metals
journal, March 1975
- McLellan, R. B.; Harkins, C. G.
- Materials Science and Engineering, Vol. 18, Issue 1
High-resolution X-ray luminescence extension imaging
journal, February 2021
- Ou, Xiangyu; Qin, Xian; Huang, Bolong
- Nature, Vol. 590, Issue 7846
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
Van der Waals density functionals applied to solids
text, January 2011
- Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
- arXiv
Works referencing / citing this record:
An Analytical Bond Order Potential for Mg−H Systems
journal, January 2019
- Zhou, Xiaowang; Kang, Shinyoung; Heo, Tae Wook
- ChemPhysChem, Vol. 20, Issue 10
Impact of Molecular Dynamics Simulations on Research and Development of Semiconductor Materials
journal, January 2019
- Zhou, Xiaowang
- MRS Advances, Vol. 4, Issue 61-62
Figures / Tables found in this record: