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Title: Dislocation nucleation facilitated by atomic segregation

Abstract

Surface segregation—the enrichment of one element at the surface, relative to the bulk—is ubiquitous to multi-component materials. Using the example of a Cu–Au solid solution, we demonstrate that compositional variations induced by surface segregation are accompanied by misfit strain and the formation of dislocations in the subsurface region via a surface di˙usion and trapping process. The resulting chemically ordered surface regions acts as an e˙ective barrier that inhibits subsequent dislocation annihilation at free surfaces. Using dynamic, atomic-scale resolution electron microscopy observations and theory modelling, we show that the dislocations are highly active, and we delineate the specific atomic-scale mechanisms associated with their nucleation, glide, climb, and annihilation at elevated temperatures. As a result, these observations provide mechanistic detail of how dislocations nucleate and migrate at heterointerfaces in dissimilar-material systems.

Authors:
 [1];  [2]; ORCiD logo [3];  [4];  [3]; ORCiD logo [4];  [1];  [1];  [3]; ORCiD logo [4];  [3];  [2];  [3]; ORCiD logo [1]
  1. State Univ. of New York at Binghamton, Binghamton, NY (United States)
  2. Univ. of Michigan, Ann Arbor, MI (United States)
  3. Univ. of Pittsburgh, Pittsburgh, PA (United States)
  4. Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1434777
Report Number(s):
BNL-203569-2018-JAAM
Journal ID: ISSN 1476-1122; TRN: US1802822
Grant/Contract Number:  
SC0012704
Resource Type:
Accepted Manuscript
Journal Name:
Nature Materials
Additional Journal Information:
Journal Volume: 17; Journal Issue: 1; Journal ID: ISSN 1476-1122
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Atomistic models; Metals and alloys; Structural properties; Surfaces; interfaces and thin films; Transmission electron microscopy

Citation Formats

Zou, Lianfeng, Yang, Chaoming, Lei, Yinkai, Zakharov, Dmitri, Wiezorek, Jorg M. K., Su, Dong, Yin, Qiyue, Li, Jonathan, Liu, Zhenyu, Stach, Eric A., Yang, Judith C., Qi, Liang, Wang, Guofeng, and Zhou, Guangwen. Dislocation nucleation facilitated by atomic segregation. United States: N. p., 2017. Web. doi:10.1038/nmat5034.
Zou, Lianfeng, Yang, Chaoming, Lei, Yinkai, Zakharov, Dmitri, Wiezorek, Jorg M. K., Su, Dong, Yin, Qiyue, Li, Jonathan, Liu, Zhenyu, Stach, Eric A., Yang, Judith C., Qi, Liang, Wang, Guofeng, & Zhou, Guangwen. Dislocation nucleation facilitated by atomic segregation. United States. https://doi.org/10.1038/nmat5034
Zou, Lianfeng, Yang, Chaoming, Lei, Yinkai, Zakharov, Dmitri, Wiezorek, Jorg M. K., Su, Dong, Yin, Qiyue, Li, Jonathan, Liu, Zhenyu, Stach, Eric A., Yang, Judith C., Qi, Liang, Wang, Guofeng, and Zhou, Guangwen. Mon . "Dislocation nucleation facilitated by atomic segregation". United States. https://doi.org/10.1038/nmat5034. https://www.osti.gov/servlets/purl/1434777.
@article{osti_1434777,
title = {Dislocation nucleation facilitated by atomic segregation},
author = {Zou, Lianfeng and Yang, Chaoming and Lei, Yinkai and Zakharov, Dmitri and Wiezorek, Jorg M. K. and Su, Dong and Yin, Qiyue and Li, Jonathan and Liu, Zhenyu and Stach, Eric A. and Yang, Judith C. and Qi, Liang and Wang, Guofeng and Zhou, Guangwen},
abstractNote = {Surface segregation—the enrichment of one element at the surface, relative to the bulk—is ubiquitous to multi-component materials. Using the example of a Cu–Au solid solution, we demonstrate that compositional variations induced by surface segregation are accompanied by misfit strain and the formation of dislocations in the subsurface region via a surface di˙usion and trapping process. The resulting chemically ordered surface regions acts as an e˙ective barrier that inhibits subsequent dislocation annihilation at free surfaces. Using dynamic, atomic-scale resolution electron microscopy observations and theory modelling, we show that the dislocations are highly active, and we delineate the specific atomic-scale mechanisms associated with their nucleation, glide, climb, and annihilation at elevated temperatures. As a result, these observations provide mechanistic detail of how dislocations nucleate and migrate at heterointerfaces in dissimilar-material systems.},
doi = {10.1038/nmat5034},
journal = {Nature Materials},
number = 1,
volume = 17,
place = {United States},
year = {Mon Nov 27 00:00:00 EST 2017},
month = {Mon Nov 27 00:00:00 EST 2017}
}

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Physical and chemical properties of bimetallic surfaces
journal, January 1996


<110> {110} Slip in copper slightly deformed at room temperature
journal, November 1980


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


Direct imaging of surface cusp evolution during strained-layer epitaxy and implications for strain relaxation
journal, September 1993


Defects in epitaxial multilayers: I. Misfit dislocations
journal, December 1974


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
  • DOI: 10.1088/0965-0393/14/5/002

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

The Au−Cu (Gold-Copper) system
journal, October 1987

  • Okamoto, H.; Chakrabarti, D. J.; Laughlin, D. E.
  • Journal of Phase Equilibria, Vol. 8, Issue 5
  • DOI: 10.1007/BF02893155

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Stress relaxation and misfit dislocation nucleation in the growth of misfitting films: A molecular dynamics simulation study
journal, January 1998

  • Dong, Liang; Schnitker, Jurgen; Smith, Richard W.
  • Journal of Applied Physics, Vol. 83, Issue 1
  • DOI: 10.1063/1.366676

Inhomogeneous Electron Gas
journal, November 1964


Defects in epitaxial multilayers
journal, February 1976


Crack-Like Sources of Dislocation Nucleation and Multiplication in Thin Films
journal, May 1995


Defects in epitaxial multilayers: II. Dislocation pile-ups, threading dislocations, slip lines and cracks
journal, July 1975


Cracklike surface instabilities in stressed solids
journal, September 1993


Inhomogeneous Electron Gas
journal, March 1973


Surface Roughening of Heteroepitaxial thin Films
journal, August 1999


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


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


Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Kinetic Pathways to Strain Relaxation in the Si-Ge System
journal, April 1996


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


Selection of the glide systems activated at low stresses in copper
journal, September 1981


Modified embedded-atom potentials for cubic materials and impurities
journal, August 1992


Cu-Au, Ag-Au, Cu-Ag, and Ni-Au intermetallics: First-principles study of temperature-composition phase diagrams and structures
journal, March 1998


Second nearest-neighbor modified embedded-atom-method potential
journal, October 2000


Enhancement of dislocation velocities by stress-assisted kink nucleation at the native oxide/SiGe interface
journal, July 2001

  • Stach, E. A.; Hull, R.
  • Applied Physics Letters, Vol. 79, Issue 3
  • DOI: 10.1063/1.1384904

Modeling surface segregation phenomena in the (111) surface of ordered Pt3Ti crystal
journal, September 2010

  • Duan, Zhiyao; Zhong, Jun; Wang, Guofeng
  • The Journal of Chemical Physics, Vol. 133, Issue 11
  • DOI: 10.1063/1.3490792

Lattice-strain control of the activity in dealloyed core–shell fuel cell catalysts
journal, April 2010

  • Strasser, Peter; Koh, Shirlaine; Anniyev, Toyli
  • Nature Chemistry, Vol. 2, Issue 6
  • DOI: 10.1038/nchem.623

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Works referencing / citing this record:

Octahedral gold-silver nanoframes with rich crystalline defects for efficient methanol oxidation manifesting a CO-promoting effect
journal, August 2019


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journal, December 2019


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journal, December 2019


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journal, January 2020


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journal, February 2020

  • Peng, Shenyou; Wei, Yujie; Gao, Huajian
  • Proceedings of the National Academy of Sciences, Vol. 117, Issue 10
  • DOI: 10.1073/pnas.1914615117

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journal, January 2020

  • Li, Chaoran; Liu, Qianqian; Boscoboinik, Jorge Anibal
  • Physical Chemistry Chemical Physics, Vol. 22, Issue 6
  • DOI: 10.1039/c9cp05729c

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journal, August 2019


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journal, November 2019

  • Sun, Xianhu; Zhu, Wenhui; Wu, Dongxiang
  • Advanced Functional Materials, Vol. 30, Issue 4
  • DOI: 10.1002/adfm.201906504

Latest Developments in Modeling and Characterization of Joining Metal Based Hybrid Materials
journal, May 2018

  • Khoddam, Shahin; Tian, Liang; Sapanathan, Thaneshan
  • Advanced Engineering Materials, Vol. 20, Issue 9
  • DOI: 10.1002/adem.201800048

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journal, January 2020


Surface-reaction induced structural oscillations in the subsurface
journal, January 2020