skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Development of a semi-empirical potential for simulation of Ni solute segregation into grain boundaries in Ag

Abstract

An Ag–Ni semi-empirical potential was developed to simulate the segregation of Ni solutes at Ag grain boundaries (GBs). The potential combines a new Ag potential fitted to correctly reproduce the stable and unstable stacking fault energies in this metal and the existing Ni potential from Mendelev et al (2012 Phil. Mag. 92 4454–69). The Ag–Ni cross potential functions were fitted to ab initio data on the liquid structure of the Ag 80Ni 20 alloy to properly incorporate the Ag–Ni interaction at small atomic separations, and to the Ni segregation energies at different sites within a high-energy Σ9 (221) symmetric tilt GB. By deploying this potential with hybrid Monte Carlo/molecular dynamics simulations, it was found that heterogeneous segregation and clustering of Ni atoms at GBs and twin boundary defects occur at low Ni concentrations, 1 and 2 at%. This behavior is profoundly different from the homogeneous interfacial dispersion generally observed for the Cu segregation in Ag. A GB transformation to amorphous intergranular films was found to prevail at higher Ni concentrations (10 at%). In conclusion, the developed potential opens new opportunities for studying the selective segregation behavior of Ni solutes in interface-hardened Ag metals and its effect on plasticity.

Authors:
ORCiD logo [1];  [2];  [2]; ORCiD logo [1]
  1. The Univ. of Vermont, Burlington, VT (United States)
  2. Ames Lab., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1477199
Report Number(s):
IS-J-9767
Journal ID: ISSN 0965-0393
Grant/Contract Number:  
AC02-05CH11231; AC02-07CH11358; SC0016270
Resource Type:
Accepted Manuscript
Journal Name:
Modelling and Simulation in Materials Science and Engineering
Additional Journal Information:
Journal Volume: 26; Journal Issue: 7; Journal ID: ISSN 0965-0393
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; semi-empirical interatomic potential; stacking fault energy; grain boundary segregation; Ag–Ni alloy

Citation Formats

Pan, Zhiliang, Borovikov, Valery, Mendelev, Mikhail I., and Sansoz, Frederic. Development of a semi-empirical potential for simulation of Ni solute segregation into grain boundaries in Ag. United States: N. p., 2018. Web. doi:10.1088/1361-651x/aadea3.
Pan, Zhiliang, Borovikov, Valery, Mendelev, Mikhail I., & Sansoz, Frederic. Development of a semi-empirical potential for simulation of Ni solute segregation into grain boundaries in Ag. United States. doi:10.1088/1361-651x/aadea3.
Pan, Zhiliang, Borovikov, Valery, Mendelev, Mikhail I., and Sansoz, Frederic. Tue . "Development of a semi-empirical potential for simulation of Ni solute segregation into grain boundaries in Ag". United States. doi:10.1088/1361-651x/aadea3. https://www.osti.gov/servlets/purl/1477199.
@article{osti_1477199,
title = {Development of a semi-empirical potential for simulation of Ni solute segregation into grain boundaries in Ag},
author = {Pan, Zhiliang and Borovikov, Valery and Mendelev, Mikhail I. and Sansoz, Frederic},
abstractNote = {An Ag–Ni semi-empirical potential was developed to simulate the segregation of Ni solutes at Ag grain boundaries (GBs). The potential combines a new Ag potential fitted to correctly reproduce the stable and unstable stacking fault energies in this metal and the existing Ni potential from Mendelev et al (2012 Phil. Mag. 92 4454–69). The Ag–Ni cross potential functions were fitted to ab initio data on the liquid structure of the Ag80Ni20 alloy to properly incorporate the Ag–Ni interaction at small atomic separations, and to the Ni segregation energies at different sites within a high-energy Σ9 (221) symmetric tilt GB. By deploying this potential with hybrid Monte Carlo/molecular dynamics simulations, it was found that heterogeneous segregation and clustering of Ni atoms at GBs and twin boundary defects occur at low Ni concentrations, 1 and 2 at%. This behavior is profoundly different from the homogeneous interfacial dispersion generally observed for the Cu segregation in Ag. A GB transformation to amorphous intergranular films was found to prevail at higher Ni concentrations (10 at%). In conclusion, the developed potential opens new opportunities for studying the selective segregation behavior of Ni solutes in interface-hardened Ag metals and its effect on plasticity.},
doi = {10.1088/1361-651x/aadea3},
journal = {Modelling and Simulation in Materials Science and Engineering},
number = 7,
volume = 26,
place = {United States},
year = {2018},
month = {9}
}

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

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Figures / Tables:

Table 1 Table 1: Stable and unstable stacking fault energies of pure Ag calculated with different interatomic potentials

Save / Share:

Works referenced in this record:

Grain Boundary Segregation
journal, October 1973

  • Seah, M. P.; Hondros, E. D.
  • Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 335, Issue 1601
  • DOI: 10.1098/rspa.1973.0121

Embrittlement of Grain Boundaries by Equilibrium Segregation
journal, December 1961


Embrittlement of interfaces by solute segregation
journal, January 1989


The Role of a Bilayer Interfacial Phase on Liquid Metal Embrittlement
journal, September 2011


Atomic mechanism and prediction of hydrogen embrittlement in iron
journal, November 2012

  • Song, Jun; Curtin, W. A.
  • Nature Materials, Vol. 12, Issue 2
  • DOI: 10.1038/nmat3479

Design of Stable Nanocrystalline Alloys
journal, August 2012


Stability of binary nanocrystalline alloys against grain growth and phase separation
journal, April 2013


Grain boundary stability governs hardening and softening in extremely fine nanograined metals
journal, March 2017


Grain boundary segregation engineering in metallic alloys: A pathway to the design of interfaces
journal, August 2014

  • Raabe, D.; Herbig, M.; Sandlöbes, S.
  • Current Opinion in Solid State and Materials Science, Vol. 18, Issue 4
  • DOI: 10.1016/j.cossms.2014.06.002

Effect of grain boundary character on segregation-induced structural transitions
journal, April 2016


Grain boundary complexions
journal, January 2014


The role of complexions in metallic nano-grain stability and deformation
journal, October 2016


The importance of grain boundary complexions in affecting physical properties of polycrystals
journal, October 2016

  • Dillon, Shen J.; Tai, Kaiping; Chen, Song
  • Current Opinion in Solid State and Materials Science, Vol. 20, Issue 5
  • DOI: 10.1016/j.cossms.2016.06.003

Influence of Grain Boundary Segregation on Mechanical Properties of Activated Sintered Tungsten
journal, April 1985


Solute segregation and hydrogen-induced intergranular fracture in an alloy steel
journal, April 1983

  • Kameda, Jun; Mcmahon, C. J.
  • Metallurgical Transactions A, Vol. 14, Issue 4
  • DOI: 10.1007/BF02644295

Segregation-affected yielding and stability in nanotwinned silver by microalloying
journal, November 2017


Effect of grain boundary segregation of Co or Ti on cyclic deformation of aluminium bi-crystals
journal, September 2017


Effect of Interface Phase Transformations on Diffusion and Segregation in High-Angle Grain Boundaries
journal, June 2013


Formation of ordered and disordered interfacial films in immiscible metal alloys
journal, March 2017


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

Stabilization and strengthening of nanocrystalline copper by alloying with tantalum
journal, March 2012


The ag-cu (silver-copper) system
journal, February 1993

  • Subramanian, P. R.; Perepezko, J. H.
  • Journal of Phase Equilibria, Vol. 14, Issue 1
  • DOI: 10.1007/BF02652162

Cu-Zr (Copper-Zirconium)
journal, October 1990

  • Arias, D.; Abriata, J. P.
  • Journal of Phase Equilibria, Vol. 11, Issue 5
  • DOI: 10.1007/BF02898260

The Cu-Ta (Copper-Tantalum) system
journal, December 1989

  • Subramanian, P. R.; Laughlin, D. E.
  • Bulletin of Alloy Phase Diagrams, Vol. 10, Issue 6
  • DOI: 10.1007/BF02877637

The Cu−Nb (Copper-Niobium) system
journal, March 1982

  • Chakrabarti, D. J.; Laughlin, D. E.
  • Journal of Phase Equilibria, Vol. 2, Issue 4
  • DOI: 10.1007/BF02876162

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

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


Interatomic potential for the Cu-Ta system and its application to surface wetting and dewetting
journal, March 2008


Amorphous intergranular films as toughening structural features
journal, May 2015


Manipulating the interfacial structure of nanomaterials to achieve a unique combination of strength and ductility
journal, February 2016

  • Khalajhedayati, Amirhossein; Pan, Zhiliang; Rupert, Timothy J.
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms10802

Effects of Ag and Zr solutes on dislocation emission from Σ11(332)[110] symmetric tilt grain boundaries in Cu: Bigger is not always better
journal, October 2018

  • Borovikov, Valery; Mendelev, Mikhail I.; King, Alexander H.
  • International Journal of Plasticity, Vol. 109
  • DOI: 10.1016/j.ijplas.2018.05.009

Thermodynamic Assessments of the Ag-Ni Binary and Ag-Cu-Ni Ternary Systems
journal, October 2007


A new approach to correlate grain boundary diffusion and segregation deduced from experimental measurements
journal, January 1989


Nickel and selenium grain boundary solute diffusion and segregation in silver
journal, March 1998


Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr 2 alloy
journal, July 2012


Considerations for choosing and using force fields and interatomic potentials in materials science and engineering
journal, December 2013

  • Becker, Chandler A.; Tavazza, Francesca; Trautt, Zachary T.
  • Current Opinion in Solid State and Materials Science, Vol. 17, Issue 6
  • DOI: 10.1016/j.cossms.2013.10.001

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


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

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992


Projector augmented-wave method
journal, December 1994


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


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


Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys
journal, May 2012


Molecular dynamics study of melting and freezing of small Lennard-Jones clusters
journal, September 1987

  • Honeycutt, J. Dana.; Andersen, Hans C.
  • The Journal of Physical Chemistry, Vol. 91, Issue 19, p. 4950-4963
  • DOI: 10.1021/j100303a014

A simple empirical N -body potential for transition metals
journal, July 1984


The interaction mechanism of screw dislocations with coherent twin boundaries in different face-centred cubic metals
journal, March 2006


Connecting interatomic potential characteristics with deformation response in FCC materials
journal, May 2018


Effect of stacking fault energy on mechanism of plastic deformation in nanotwinned FCC metals
journal, May 2015

  • Borovikov, Valery; Mendelev, Mikhail I.; King, Alexander H.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 23, Issue 5
  • DOI: 10.1088/0965-0393/23/5/055003

Effects of stable and unstable stacking fault energy on dislocation nucleation in nano-crystalline metals
journal, November 2016

  • Borovikov, Valery; Mendelev, Mikhail I.; King, Alexander H.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 24, Issue 8
  • DOI: 10.1088/0965-0393/24/8/085017

Cu/Ag EAM potential optimized for heteroepitaxial diffusion from ab initio data
journal, December 2009


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


Self-diffusion and impurity diffusion of fee metals using the five-frequency model and the Embedded Atom Method
journal, February 1989

  • Adams, J. B.; Foiles, S. M.; Wolfer, W. G.
  • Journal of Materials Research, Vol. 4, Issue 1
  • DOI: 10.1557/JMR.1989.0102

Simple N -body potentials for the noble metals and nickel
journal, December 1987


Highly optimized embedded-atom-method potentials for fourteen fcc metals
journal, April 2011


A universal scaling of planar fault energy barriers in face-centered cubic metals
journal, April 2011


Ab initio calculations of generalized-stacking-fault energy surfaces and surface energies for FCC metals
journal, August 2010


Predicting twinning stress in fcc metals: Linking twin-energy pathways to twin nucleation
journal, December 2007


Deformation twinning in silver-gold alloys
journal, March 1958


Peierls barriers and stresses for edge dislocations in Pd and Al calculated from first principles
journal, August 1998


Calculated stacking-fault energies of elemental metals
journal, May 1993


Ab initio calculation of stacking-fault energies in noble metals
journal, December 1992


Topology of Electronic Charge Density and Energetics of Planar Faults in fcc Metals
journal, March 2002


Stacking fault energies and slip in nanocrystalline metals
journal, May 2004

  • Van Swygenhoven, H.; Derlet, P. M.; Frøseth, A. G.
  • Nature Materials, Vol. 3, Issue 6
  • DOI: 10.1038/nmat1136

Generalized stacking fault energies for embedded atom FCC metals
journal, February 2000

  • Zimmerman, Jonathan A.; Gao, Huajian; Abraham, Farid F.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 8, Issue 2
  • DOI: 10.1088/0965-0393/8/2/302

Transition of dislocation nucleation induced by local stress concentration in nanotwinned copper
journal, July 2015


High strength, epitaxial nanotwinned Ag films
journal, January 2011


On the mechanical performance and deformation of nanotwinned Ag
journal, April 2014


Optimization of strength and ductility in nanotwinned ultra-fine grained Ag: Twin density and grain orientations
journal, September 2015


Mechanical behavior of Σ tilt grain boundaries in nanoscale Cu and Al: A quasicontinuum study
journal, April 2005


Defective twin boundaries in nanotwinned metals
journal, May 2013

  • Wang, Y. Morris; Sansoz, Frederic; LaGrange, Thomas
  • Nature Materials, Vol. 12, Issue 8
  • DOI: 10.1038/nmat3646

Determination of alloy interatomic potentials from liquid-state diffraction data
journal, July 2002


Grain boundary phase transformations in PtAu and relevance to thermal stabilization of bulk nanocrystalline metals
journal, October 2017


Radiotracer Diffusion of Ni and Ag in Ag and Ni Grain Boundaries and Oriented Ag/Ni Interphase Boundaries
journal, November 1998


Amorphous Structures in the Immiscible Ag-Ni System
journal, March 2001