Relaxation mechanisms, structure and properties of semi-coherent interfaces
Abstract
In this work, using the Cu–Ni (111) semi-coherent interface as a model system, we combine atomistic simulations and defect theory to reveal the relaxation mechanisms, structure, and properties of semi-coherent interfaces. By calculating the generalized stacking fault energy (GSFE) profile of the interface, two stable structures and a high-energy structure are located. During the relaxation, the regions that possess the stable structures expand and develop into coherent regions; the regions with high-energy structure shrink into the intersection of misfit dislocations (nodes). This process reduces the interface excess potential energy but increases the core energy of the misfit dislocations and nodes. The core width is dependent on the GSFE of the interface. The high-energy structure relaxes by relative rotation and dilatation between the crystals. The relative rotation is responsible for the spiral pattern at nodes. The relative dilatation is responsible for the creation of free volume at nodes, which facilitates the nodes’ structural transformation. Several node structures have been observed and analyzed. In conclusion, the various structures have significant impact on the plastic deformation in terms of lattice dislocation nucleation, as well as the point defect formation energies.
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Materials at Irradiation and Mechanical Extremes (CMIME); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1329899
- Report Number(s):
- LA-UR-15-26388
Journal ID: ISSN 2075-4701; MBSEC7
- Grant/Contract Number:
- AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Metals
- Additional Journal Information:
- Journal Volume: 5; Journal Issue: 4; Journal ID: ISSN 2075-4701
- Publisher:
- MDPI
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; atomistic simulations; dislocation; interface structure; nucleation; nodes; face-centered-cubic crystals
Citation Formats
Shao, Shuai, and Wang, Jian. Relaxation mechanisms, structure and properties of semi-coherent interfaces. United States: N. p., 2015.
Web. doi:10.3390/met5041887.
Shao, Shuai, & Wang, Jian. Relaxation mechanisms, structure and properties of semi-coherent interfaces. United States. https://doi.org/10.3390/met5041887
Shao, Shuai, and Wang, Jian. Thu .
"Relaxation mechanisms, structure and properties of semi-coherent interfaces". United States. https://doi.org/10.3390/met5041887. https://www.osti.gov/servlets/purl/1329899.
@article{osti_1329899,
title = {Relaxation mechanisms, structure and properties of semi-coherent interfaces},
author = {Shao, Shuai and Wang, Jian},
abstractNote = {In this work, using the Cu–Ni (111) semi-coherent interface as a model system, we combine atomistic simulations and defect theory to reveal the relaxation mechanisms, structure, and properties of semi-coherent interfaces. By calculating the generalized stacking fault energy (GSFE) profile of the interface, two stable structures and a high-energy structure are located. During the relaxation, the regions that possess the stable structures expand and develop into coherent regions; the regions with high-energy structure shrink into the intersection of misfit dislocations (nodes). This process reduces the interface excess potential energy but increases the core energy of the misfit dislocations and nodes. The core width is dependent on the GSFE of the interface. The high-energy structure relaxes by relative rotation and dilatation between the crystals. The relative rotation is responsible for the spiral pattern at nodes. The relative dilatation is responsible for the creation of free volume at nodes, which facilitates the nodes’ structural transformation. Several node structures have been observed and analyzed. In conclusion, the various structures have significant impact on the plastic deformation in terms of lattice dislocation nucleation, as well as the point defect formation energies.},
doi = {10.3390/met5041887},
journal = {Metals},
number = 4,
volume = 5,
place = {United States},
year = {Thu Oct 15 00:00:00 EDT 2015},
month = {Thu Oct 15 00:00:00 EDT 2015}
}
Web of Science
Works referenced in this record:
The role of disconnections in phase transformations
journal, August 2009
- Howe, J. M.; Pond, R. C.; Hirth, J. P.
- Progress in Materials Science, Vol. 54, Issue 6
The dislocation content of a large angle tilt boundary
journal, December 1965
- Bullough, R.
- Philosophical Magazine, Vol. 12, Issue 120
On grain boundary dislocations and ledges
journal, July 1973
- Hirth, J. P.; Balluffi, R. W.
- Acta Metallurgica, Vol. 21, Issue 7
Bicrystallography
journal, March 1983
- Pond, R. C.; Vlachavas, D. S.
- Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 386, Issue 1790
Interface dislocation structures at the onset of coherency loss in nanoscale Ni–Cu bilayer films
journal, October 2005
- Mitlin *, D.; Misra, A.; Mitchell, T. E.
- Philosophical Magazine, Vol. 85, Issue 28
Mechanical properties of highly textured Cu/Ni multilayers
journal, March 2011
- Liu, Y.; Bufford, D.; Wang, H.
- Acta Materialia, Vol. 59, Issue 5
A formation mechanism for ultra-thin nanotwins in highly textured Cu/Ni multilayers
journal, April 2012
- Liu, Y.; Bufford, D.; Rios, S.
- Journal of Applied Physics, Vol. 111, Issue 7
Interface defects, reference spaces and the Frank–Bilby equation
journal, June 2013
- Hirth, J. P.; Pond, R. C.; Hoagland, R. G.
- Progress in Materials Science, Vol. 58, Issue 5
Single-dislocation-based strengthening mechanisms in nanoscale metallic multilayers
journal, November 2002
- Misra, A.; Hirth, J. P.; Kung, H.
- Philosophical Magazine A, Vol. 82, Issue 16
Strain hardening in nanolayered thin films
journal, February 2014
- Wang, J.; Misra, A.
- Current Opinion in Solid State and Materials Science, Vol. 18, Issue 1
Length-scale-dependent deformation mechanisms in incoherent metallic multilayered composites
journal, October 2005
- Misra, A.; Hirth, J. P.; Hoagland, R. G.
- Acta Materialia, Vol. 53, Issue 18
Direct Observations of Confined Layer Slip in Cu/Nb Multilayers
journal, October 2012
- Li, Nan; Wang, Jian; Misra, Amit
- Microscopy and Microanalysis, Vol. 18, Issue 5
Dislocation-Based Deformation Mechanisms in Metallic Nanolaminates
journal, February 1999
- Anderson, P. M.; Foecke, T.; Hazzledine, P. M.
- MRS Bulletin, Vol. 24, Issue 2
Dislocation-based modeling of the mechanical behavior of epitaxial metallic multilayer thin films
journal, February 2005
- Li, Qizhen; Anderson, Peter M.
- Acta Materialia, Vol. 53, Issue 4
Achieving maximum hardness in semi-coherent multilayer thin films with unequal layer thickness
journal, April 2012
- Carpenter, John S.; Misra, Amit; Anderson, Peter M.
- Acta Materialia, Vol. 60, Issue 6-7
Effect of Interfaces in the Work Hardening of Nanoscale Multilayer Metallic Composites During Nanoindentation: A Molecular Dynamics Investigation
journal, March 2013
- Shao, S.; Zbib, H. M.; Mastorakos, I.
- Journal of Engineering Materials and Technology, Vol. 135, Issue 2
Deformation mechanisms, size effects, and strain hardening in nanoscale metallic multilayers under nanoindentation
journal, August 2012
- Zbib, H. M.; Mastorakos, I. N.; Bahr, D. F.
- Journal of Applied Physics, Vol. 112, Issue 4
The influence of interface shear strength on the glide dislocation–interface interactions
journal, May 2011
- Wang, J.; Hoagland, R. G.; Liu, X. Y.
- Acta Materialia, Vol. 59, Issue 8
Atomistic simulations of the shear strength and sliding mechanisms of copper–niobium interfaces
journal, August 2008
- Wang, J.; Hoagland, R. G.; Hirth, J. P.
- Acta Materialia, Vol. 56, Issue 13
Atomistic modeling of the interaction of glide dislocations with “weak” interfaces
journal, November 2008
- Wang, J.; Hoagland, R. G.; Hirth, J. P.
- Acta Materialia, Vol. 56, Issue 19
The multiscale modeling of plastic deformation in metallic nanolayered composites
journal, April 2008
- Misra, A.; Demkowicz, M. J.; Wang, J.
- JOM, Vol. 60, Issue 4
A Peierls analysis of the critical stress for transmission of a screw dislocation across a coherent, sliding interface
journal, December 2001
- Anderson, Peter M.; Li, Zhiyong
- Materials Science and Engineering: A, Vol. 319-321
Transmission of a screw dislocation across a coherent, non-slipping interface
journal, May 2007
- Shen, Y.; Anderson, P.
- Journal of the Mechanics and Physics of Solids, Vol. 55, Issue 5
Interface dislocation patterns and dislocation nucleation in face-centered-cubic and body-centered-cubic bicrystal interfaces
journal, February 2014
- Wang, J.; Zhang, R. F.; Zhou, C. Z.
- International Journal of Plasticity, Vol. 53
Dislocation nucleation mechanisms from fcc/bcc incoherent interfaces
journal, December 2011
- Zhang, R. F.; Wang, J.; Beyerlein, I. J.
- Scripta Materialia, Vol. 65, Issue 11
Atomic-scale study of nucleation of dislocations from fcc–bcc interfaces
journal, April 2012
- Zhang, R. F.; Wang, J.; Beyerlein, I. J.
- Acta Materialia, Vol. 60, Issue 6-7
Interface-dependent nucleation in nanostructured layered composites
journal, September 2013
- Beyerlein, Irene J.; Wang, Jian; Zhang, Ruifeng
- APL Materials, Vol. 1, Issue 3
Mapping dislocation nucleation behavior from bimetal interfaces
journal, November 2013
- Beyerlein, Irene J.; Wang, Jian; Zhang, Ruifeng
- Acta Materialia, Vol. 61, Issue 19
Modeling Interface-Dominated Mechanical Behavior of Nanolayered Crystalline Composites
journal, November 2013
- Wang, Jian; Zhou, Caizhi; Beyerlein, Irene J.
- JOM, Vol. 66, Issue 1
Spiral Patterns of Dislocations at Nodes in (111) Semi-coherent FCC Interfaces
journal, August 2013
- Shao, Shuai; Wang, Jian; Misra, Amit
- Scientific Reports, Vol. 3, Issue 1
Tunable helium bubble superlattice ordered by screw dislocation network
journal, August 2011
- Di, Zengfeng; Bai, Xian-Ming; Wei, Qiangmin
- Physical Review B, Vol. 84, Issue 5
Incoherent twin boundary migration induced by ion irradiation in Cu
journal, January 2013
- Li, N.; Wang, J.; Wang, Y. Q.
- Journal of Applied Physics, Vol. 113, Issue 2
Instability of irradiation induced defects in nanostructured materials
journal, May 1997
- Rose, M.; Balogh, A. G.; Hahn, H.
- Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 127-128
Accumulation and recovery of defects in ion-irradiated nanocrystalline gold
journal, September 2001
- Chimi, Y.; Iwase, A.; Ishikawa, N.
- Journal of Nuclear Materials, Vol. 297, Issue 3
Atomistic modeling of long-term evolution of twist boundaries under vacancy supersaturation
journal, December 2012
- Martínez, Enrique; Caro, Alfredo
- Physical Review B, Vol. 86, Issue 21
Structure of a 2 (010) Cu twist boundary interface and the segregation of vacancies and He atoms
journal, February 2012
- Martínez, Enrique; Hirth, John P.; Nastasi, Michael
- Physical Review B, Vol. 85, Issue 6
Formation, migration, and clustering of delocalized vacancies and interstitials at a solid-state semicoherent interface
journal, May 2012
- Kolluri, Kedarnath; Demkowicz, Michael J.
- Physical Review B, Vol. 85, Issue 20
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
Accurate Interatomic Potentials for Ni, Al and Ni3Al
journal, January 1986
- Voter, Arthur F.; Chen, Shao Ping
- MRS Proceedings, Vol. 82
Ternary Fe–Cu–Ni many-body potential to model reactor pressure vessel steels: First validation by simulated thermal annealing
journal, December 2009
- Bonny, G.; Pasianot, R. C.; Castin, N.
- Philosophical Magazine, Vol. 89, Issue 34-36
Energy minimization mechanisms of semi-coherent interfaces
journal, July 2014
- Shao, Shuai; Wang, J.; Misra, Amit
- Journal of Applied Physics, Vol. 116, Issue 2
Interface structure and the inception of plasticity in Nb/NbC nanolayered composites
journal, March 2015
- Salehinia, I.; Shao, S.; Wang, J.
- Acta Materialia, Vol. 86
Relaxation of Misfit Dislocations at Nodes
journal, May 2014
- Shao, Shuai; Wang, Jian; Misra, Amit
- Materials Science Forum, Vol. 783-786
Glide dislocation nucleation from dislocation nodes at semi-coherent {1 1 1} Cu–Ni interfaces
journal, October 2015
- Shao, Shuai; Wang, Jian; Beyerlein, Irene J.
- Acta Materialia, Vol. 98
Works referencing / citing this record:
Micro-scale modeling of interface-dominated mechanical behavior
journal, October 2017
- Shao, Shuai; Misra, Amit; Huang, Hanchen
- Journal of Materials Science, Vol. 53, Issue 8
Interfacial effect on deformation and failure of Al/Cu nanolaminates under shear loading
journal, July 2018
- Lv, Chao; Yang, Jie; Zhang, Xuping
- Journal of Physics D: Applied Physics, Vol. 51, Issue 33
Deformation behavior of core–shell nanowire structures with coherent and semi-coherent interfaces
journal, February 2019
- Ke, Hang; Mastorakos, Ioannis
- Journal of Materials Research, Vol. 34, Issue 07
Inapparent Strengthening Effect of Twin Interface in Cu/Pd Multilayered Films with a Large Lattice Mismatch
journal, December 2019
- Weng, Shayuan; Chen, Xiang; Yue, Xing
- Nanomaterials, Vol. 9, Issue 12
Inapparent Strengthening Effect of Twin Interface in Cu/Pd Multilayered Films with a Large Lattice Mismatch
journal, December 2019
- Weng, Shayuan; Chen, Xiang; Yue, Xing
- Nanomaterials, Vol. 9, Issue 12