Heteroepitaxy of FCC-on-FCC systems of large misfit
Abstract
Here, to understand the effects of lattice mismatch on heteroepitaxial growth, we have studied the equilibrium structure and orientation relationships (ORs) of FCC films grown epitaxially on FCC substrates, using molecular dynamics simulations in conjunction with embedded atom method potentials. Three film/substrate systems have been investigated, namely: Ag on Cu, Ag on Ni and Pb on Al. These systems cover a significant range of lattice mismatch, from 12.6% for Ag/Cu to 21.8% for Pb/Al. For each system, the ORs of films on six different substrate orientations, namely: (100), (511), (311), (211), (322) and (111), have been investigated. Films on these susbstrates cover a gradual transition from the oct-cube orientation relationship, which occurs only on (100) substrates, to the heterotwin orientation relationship, which often occurs on (111) substrates. It is found that the resulting ORs vary systematically with substrate orientation, but that the pattern of variation is almost identical for all three systems, and therefore largely independent of mismatch. However, the manner in which mismatch is accommodated does depend on the magnitude of mismatch. Simulations point to an important role for edge-to-edge matching and defects such as stacking faults. An analysis of these results in terms of transformation strains highlights themore »
- Authors:
-
- Carnegie Mellon Univ., Pittsburgh, PA (United States)
- Aix-Marseille Univ., Marseille (France)
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); Agence Nationale de la Recherche (ANR)
- OSTI Identifier:
- 1906105
- Alternate Identifier(s):
- OSTI ID: 1836594
- Grant/Contract Number:
- AC02-05CH11231; ANR-GIBBS-15-CE30-0016
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Acta Materialia
- Additional Journal Information:
- Journal Volume: 225; Journal ID: ISSN 1359-6454
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Orientation relationship; Molecular dynamics simulations; Stacking faults; Strain accommodation; Transformation strain
Citation Formats
Wynblatt, Paul, Chatain, Dominique, and Dahmen, Ulrich. Heteroepitaxy of FCC-on-FCC systems of large misfit. United States: N. p., 2022.
Web. doi:10.1016/j.actamat.2021.117550.
Wynblatt, Paul, Chatain, Dominique, & Dahmen, Ulrich. Heteroepitaxy of FCC-on-FCC systems of large misfit. United States. https://doi.org/10.1016/j.actamat.2021.117550
Wynblatt, Paul, Chatain, Dominique, and Dahmen, Ulrich. Thu .
"Heteroepitaxy of FCC-on-FCC systems of large misfit". United States. https://doi.org/10.1016/j.actamat.2021.117550. https://www.osti.gov/servlets/purl/1906105.
@article{osti_1906105,
title = {Heteroepitaxy of FCC-on-FCC systems of large misfit},
author = {Wynblatt, Paul and Chatain, Dominique and Dahmen, Ulrich},
abstractNote = {Here, to understand the effects of lattice mismatch on heteroepitaxial growth, we have studied the equilibrium structure and orientation relationships (ORs) of FCC films grown epitaxially on FCC substrates, using molecular dynamics simulations in conjunction with embedded atom method potentials. Three film/substrate systems have been investigated, namely: Ag on Cu, Ag on Ni and Pb on Al. These systems cover a significant range of lattice mismatch, from 12.6% for Ag/Cu to 21.8% for Pb/Al. For each system, the ORs of films on six different substrate orientations, namely: (100), (511), (311), (211), (322) and (111), have been investigated. Films on these susbstrates cover a gradual transition from the oct-cube orientation relationship, which occurs only on (100) substrates, to the heterotwin orientation relationship, which often occurs on (111) substrates. It is found that the resulting ORs vary systematically with substrate orientation, but that the pattern of variation is almost identical for all three systems, and therefore largely independent of mismatch. However, the manner in which mismatch is accommodated does depend on the magnitude of mismatch. Simulations point to an important role for edge-to-edge matching and defects such as stacking faults. An analysis of these results in terms of transformation strains highlights the distinction between the ORs, which are largely independent of mismatch, and the local interfacial structure, which changes directly with mismatch.},
doi = {10.1016/j.actamat.2021.117550},
journal = {Acta Materialia},
number = ,
volume = 225,
place = {United States},
year = {Thu Dec 08 00:00:00 EST 2022},
month = {Thu Dec 08 00:00:00 EST 2022}
}
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Works referenced in this record:
Combinatorial substrate epitaxy: A high-throughput method for determining phase and orientation relationships and its application to BiFeO3/TiO2 heterostructures
journal, November 2012
- Zhang, Yiling; Schultz, Andrew M.; Li, Li
- Acta Materialia, Vol. 60, Issue 19
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
Theoretical prediction and direct observation of the 9 R structure in Ag
journal, July 1992
- Ernst, F.; Finnis, M. W.; Hofmann, D.
- Physical Review Letters, Vol. 69, Issue 4
A dislocation-based description of grain boundary dissociation: application to a 90° 〈110〉 tilt boundary in gold
journal, October 2001
- Medlin, D. L.; Foiles, S. M.; Cohen, D.
- Acta Materialia, Vol. 49, Issue 18
Reciprocal-space formulation and prediction of misfit accommodation in rigid and strained epitaxial systems
journal, August 2002
- Braun, Max W. H.; Van Der Merwe, Jan H.
- Metallurgical and Materials Transactions A, Vol. 33, Issue 8
Solid–solid interface reconstruction at equilibrated Ni–Al2O3 interfaces
journal, June 2012
- Meltzman, Hila; Mordehai, Dan; Kaplan, Wayne D.
- Acta Materialia, Vol. 60, Issue 11
An embedded-atom potential for the Cu–Ag system
journal, May 2006
- Williams, P. L.; Mishin, Y.; Hamilton, J. C.
- Modelling and Simulation in Materials Science and Engineering, Vol. 14, Issue 5
A comparison of the phenomenological theory of martensitic transformations with a model based on interfacial defects
journal, October 2003
- Pond, R. C.; Celotto, S.; Hirth, J. P.
- Acta Materialia, Vol. 51, Issue 18
A review of wetting versus adsorption, complexions, and related phenomena: the rosetta stone of wetting
journal, June 2013
- Kaplan, Wayne D.; Chatain, Dominique; Wynblatt, Paul
- Journal of Materials Science, Vol. 48, Issue 17
Strong asymmetric effect of lattice mismatch on epilayer structure in thin-film deposition
journal, April 2009
- Hsiao, Pai-Yi; Tsai, Zhuo-Han; Huang, Jia-Hong
- Physical Review B, Vol. 79, Issue 15
Importance of interfacial step alignment in hetero-epitaxy and orientation relationships: the case of Ag equilibrated on Ni substrates. Part 2 experiments
journal, May 2015
- Chatain, Dominique; Wynblatt, Paul; Rollett, Anthony D.
- Journal of Materials Science, Vol. 50, Issue 15
Importance of interfacial step alignment in hetero-epitaxy and orientation relationships: the case of Ag equilibrated on Ni substrates. Part 1 computer simulations
journal, May 2015
- Wynblatt, Paul; Chatain, Dominique
- Journal of Materials Science, Vol. 50, Issue 15
The {111}/{100} Interface in Cubic Materials and Related Systems
journal, March 1998
- Ramamurthy, S.; Carter, C. B.
- physica status solidi (a), Vol. 166, Issue 1
Crystallographic features of phase transformations in solids
journal, November 2009
- Zhang, Ming-Xing; Kelly, Patrick M.
- Progress in Materials Science, Vol. 54, Issue 8
Epitaxial growth of (001) Al on (111) Si by vapor deposition
journal, August 1992
- Thangaraj, N.; Westmacott, K. H.; Dahmen, U.
- Applied Physics Letters, Vol. 61, Issue 8
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Pb Nanoprecipitates in Al: Magic-Shape Effects due to Elastic Strain
journal, June 2007
- Hamilton, J. C.; Léonard, F.; Johnson, E.
- Physical Review Letters, Vol. 98, Issue 23
Edge-to-edge matching—The fundamentals
journal, March 2006
- Kelly, P. M.; Zhang, M. -X.
- Metallurgical and Materials Transactions A, Vol. 37, Issue 3
Energy and structure of (001) twist interphase boundaries in the Ag/Ni system
journal, June 1989
- Gao, Y.; Dregia, S. A.; Shewmon, P. G.
- Acta Metallurgica, Vol. 37, Issue 6
Ag on a Ni vicinal surface: Coupling Stranski-Krastanov and “magic” heteroepitaxial growth
journal, August 2017
- Bellec, Amandine; Garreau, Yves; Creuze, Jérôme
- Physical Review B, Vol. 96, Issue 8
Systematic analysis of local atomic structure combined with 3D computer graphics
journal, March 1994
- Faken, Daniel; Jónsson, Hannes
- Computational Materials Science, Vol. 2, Issue 2
Tilted and nontilted Ag overlayer on a Ni(111) substrate: Structure and energetics
journal, March 2009
- Chambon, Carole; Creuze, Jérôme; Coati, Alessandro
- Physical Review B, Vol. 79, Issue 12
A new microfacet notation for high-Miller-index surfaces of cubic materials with terrace, step and kink structures
journal, February 1980
- Van Hove, M. A.; Somorjai, G. A.
- Surface Science, Vol. 92, Issue 2-3
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
Magic-Size Equilibrium Shapes of Nanoscale Pb Inclusions in Al
journal, January 1997
- Dahmen, U.; Xiao, Sq.; Paciornik, S.
- Physical Review Letters, Vol. 78, Issue 3
Substrate-induced strain and orientational ordering in adsorbed monolayers
journal, May 1979
- McTague, J. P.; Novaco, A. D.
- Physical Review B, Vol. 19, Issue 10
Investigation of low energy interphase boundaries in agni by computer simulation and crystallite rotation
journal, December 1989
- Gao, Y.; Shewmon, P. G.; Dregia, S. A.
- Acta Metallurgica, Vol. 37, Issue 12
Development of glue-type potentials for the Al–Pb system: phase diagram calculation
journal, May 2000
- Landa, A.; Wynblatt, P.; Siegel, D. J.
- Acta Materialia, Vol. 48, Issue 8
Orientation and Phase Relationships between Titania Films and Polycrystalline BaTiO3 Substrates as Determined by Electron Backscatter Diffraction Mapping: Rapid Communications of the American Ceramic Society
journal, June 2010
- Burbure, Nina V.; Salvador, Paul A.; Rohrer, Gregory S.
- Journal of the American Ceramic Society, Vol. 93, Issue 9
Origin of an unusual systematic variation in the heteroepitaxy of Ag on Ni – The roles of twinning and step alignment
journal, April 2019
- Wynblatt, P.; Chatain, D.; Rollett, A. D.
- Acta Materialia, Vol. 168
Physical vapour deposition growth and transmission electron microscopy characterization of epitaxial thin metal films on single-crystal Si and Ge substrates
journal, June 2001
- Westmacott, K. H.; Hinderberger, S.; Dahmen, U.
- Philosophical Magazine A, Vol. 81, Issue 6