Molecular Dynamics Simulations of Dislocation Activity in Single-Crystal and Nanocrystalline Copper Doped with Antimony

Rajgarhia, Rahul K.; Spearot, Douglas E.; Saxena, Ashok

doi:10.1007/s11661-010-0172-z

Cited by 14 publications

(6 citation statements)

References 32 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Atomistic simulations on nanocrystalline alloys show that structural stabilization is contingent upon the distribution and character of the solute atom. A certain minimum concentration of solute is often found to be necessary for grain size stabilization, as for various solute species in simulated copper [11][12][13][14][15][16][17]. The efficacy of different solute species is variable, and in some studies has been related to the size difference between solute and solvent atoms [11][12][13].…”

mentioning

confidence: 99%

Stability of binary nanocrystalline alloys against grain growth and phase separation

2013

View full text Add to dashboard Cite

Grain boundary segregation has been established through both simulation and experiments as a successful approach to stabilize nanocrystalline materials against grain growth. However, relatively few alloy systems have been studied in this context; these vary in their efficacy, and in many cases the stabilization effect is compromised by second phase precipitation. Here we address the open-ended design problem of how to select alloy systems that may be stable in a nanocrystalline state. We continue the development of a general "regular nanocrystalline solution" model to identify the conditions under which binary nanocrystalline alloy systems with positive heats of mixing are stable with respect to both grain growth (segregation removes the grain boundary energy penalty) and phase separation (the free energy of the nanocrystalline system is lower than the common tangent defining the bulk miscibility gap). We calculate a "nanostructure stability map" in terms of alloy thermodynamic parameters. Three main regions are delineated in these maps: one where grain boundary segregation does not result in a stabilized nanocrystalline structure, one in which macroscopic phase separation would be preferential (despite the presence of a nanocrystalline state stable against grain growth), and one for which the nanocrystalline state is stable against both grain growth and phase separation. Additional details about the stabilized structures are also presented in the map, which can be regarded as a tool for the design of stable nanocrystalline alloys. Atomistic simulations on nanocrystalline alloys show that structural stabilization is contingent upon the distribution and character of the solute atom. A certain minimum concentration of solute is often found to be necessary for grain size stabilization, as for various solute species in simulated copper [11][12][13][14][15][16][17]. The efficacy of different solute species is variable, and in some studies has been related to the size difference between solute and solvent atoms [11][12][13]. However, in these studies, the grain boundaries are manually decorated with solute atoms, which may represent artificial segregation states. There have been fewer simulation works on systems where segregation is thermodynamic (by, e.g., Monte Carlo methods) [16][17][18][19][20]. These suggest that equilibrium solute segregation lowers the grain boundary energy to varying degrees. Experimentally, a reduction in the propensity for grain growth in nanocrystalline materials has been observed in a variety of binary alloys [21][22][23][24][25][26][27][28][29][30][31]. There are many indications in experimental systems that there is a "preferred" grain size which emerges during processing which is closely linked to the solute content [2,24,30,32,33]; this is considered significant evidence for a thermodynamic contribution to stabilization. The grain size that is stable against coarsening is correlated to the solute concentration in these systems, but the system also often exhibits instabilities w...

show abstract

mentioning

confidence: 99%

Stability of binary nanocrystalline alloys against grain growth and phase separation

2013

View full text Add to dashboard Cite

show abstract

“…The MD simulation results [13][14][15] reviewed in this article provide insight into the influence of dopant atoms located at the grain boundaries on grain growth and plasticity in nanocrystalline copper. In agreement with theoretical predictions, MD simulations confirm that antimony dopant atoms segregated to the grain boundaries can stabilize the microstructure of NC copper.…”

Section: Simulation Results and Discussionmentioning

confidence: 99%

“…The objective of this article is to provide a concise review of molecular dynamics (MD) simulation efforts aimed at understanding the behavior of dopant-modifi ed interfaces in nanocrystalline metals, with focus on recent MD simulations by Rajgarhia et al [13][14][15] An excellent review of both thermodynamic and kinetic contributions to microstructure stabilization with experimental results is provided by Koch et al 16 …”

mentioning

confidence: 99%

See 1 more Smart Citation

Behavior of dopant-modified interfaces in metallic nanocrystalline materials

Rajgarhia

Spearot

Saxena

2010

JOM

Self Cite

View full text Add to dashboard Cite

“…[1][2][3][4][5] . For example, the comprehensive anti-wear performance of lubricating oil can be greatly improved when a small amount of antimony nanoparticles were added into lubricating oil [6] .…”

Section: Introductionmentioning

confidence: 99%

Effect of Particle Size on Dispersibility of Antimony Nanoparticles in Lubricating Oil

Wang

Niu

et al. 2015

Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-

View full text Add to dashboard Cite

Antimony nanoparticles, which their surfaces were modified by alkylphenol polyoxyethylene ether, with various particle sizes were prepared by electrochemical method. The dispersibility of antimony nanoparticles in 32# engine oil was characterized by means of steady-state sedimentation experiment and spectrophotometric method when the resulting antimony nanoparticles with various particle sizes were dispersed in lubricating oil with 0.5 % of mass fraction. The results show that the particle size of antimony nanoparticle has significant effect on its dispersibility in lubricating oil. When the mass fraction of antimony nanoparticles in lubricating oil is 0.5%, the steric hindrance effect of surface adsorption layer coating on particles Downloaded by [Emory University] at 06:56 04 August 2015 ACCEPTED MANUSCRIPT ACCEPTED MANUSCRIPT 3surface increases with decreasing of particle size. Meanwhile, the aggregating probability decreases among nanoparticles under the action of the collision generated by Brownian motion.As a result, the sedimentation velocity of nanoparticles in lubricating oil becomes slower and the dispersion stability of antimony nanoparticles in lubricating oil becomes better.

show abstract

Molecular Dynamics Simulations of Dislocation Activity in Single-Crystal and Nanocrystalline Copper Doped with Antimony

Cited by 14 publications

References 32 publications

Stability of binary nanocrystalline alloys against grain growth and phase separation

Stability of binary nanocrystalline alloys against grain growth and phase separation

Behavior of dopant-modified interfaces in metallic nanocrystalline materials

Effect of Particle Size on Dispersibility of Antimony Nanoparticles in Lubricating Oil

Contact Info

Product

Resources

About