Home Technology Simulations of the inert gas condensation processes
Article
Licensed
Unlicensed Requires Authentication

Simulations of the inert gas condensation processes

  • Pavel Krasnochtchekov EMAIL logo , K. Albe and R. S. Averback
Published/Copyright: February 7, 2022
Become an author with De Gruyter Brill
Submit Manuscript Author Information
International Journal of Materials Research
From the journal International Journal of Materials Research Volume 94 Issue 10

Abstract

Inert gas condensation of metallic and covalently bonded nanoparticles has been investigated using molecular-dynamics computer simulations. Using Ge as an example, the different phases of particle growth, nucleation, monomeric growth, and cluster aggregation, have been identified and the kinetics of each described. In addition, the evolutions of the morphologies of the different types of nanoparticles have been studied. It is shown that while covalently bonded nanoparticles tend toward a ramified structure, metallic nanoparticles remain compact, owing to deformation in the crystallized state. Finally, the strong influence of surface segregation on the structure of alloy nanoparticles is illustrated using a model system.

Keywords: Molecular dynamics; Inert gas condensation; Nanoparticles

Dedicated to Professor Dr. Dr. h. c. Herbert Gleiter on the occasion of his 65th birthday

Pavel Krasnochtchekov Dept. of Materials Science and Engineering University of Illinois at Urbana-Champaign 1304 W. Green St. Urbana, IL 61801 U. S. A. Tel.: +01 217 244 3825

  1. The research was supported by the U.S. Department of Energy, Basic Energy Sciences, under grant DEFG02-91-ER45439 and through the University of California under subcontract 8341494 (the U.S. Department of Energy). Grants of computer time from the National Center for Supercomputing Applications (NCSA) and the National Energy Research Scientific Computing Center (NERSC) are also gratefully acknowledged.

References

[1] C.G. Granqvist, R.A. Buhrman: J. of Appl.Phys. 70 (1976) 2200.10.1063/1.322870Search in Google Scholar

[2] H. Gleiter: Z. Metallkd. 75 (1984) 263.10.1017/S0252921100101253Search in Google Scholar

[3] R. Birringer, H. Gleiter: Physics Letters A 102 (1984) 365.10.1016/0375-9601(84)90300-1Search in Google Scholar

[4] U. Herr, J. Jing, R. Birringer, R. Gonser, H. Gleiter: Appl. Phys. Letters 50 (1987) 472.10.1063/1.98177Search in Google Scholar

[5] J. Karch, R. Birringer, H. Gleiter: Nature 330 (1987) 556.10.1038/330556a0Search in Google Scholar

[6] U. Herr, J. Jing, U. Gonser, H. Gleiter: Sol. State Comms. 76 (1990) 197.10.1016/0038-1098(90)90542-JSearch in Google Scholar

[7] P. Gao, H. Gleiter: Acta Metall. 35 (1987) 1571.10.1016/0001-6160(87)90103-9Search in Google Scholar

[8] K. Yasuoka, M. Matsumoto: J. of Chem. Phys. 109 (1998) 8451.10.1063/1.477509Search in Google Scholar

[9] K. Nordlund, M. Ghaly, R.S. Averback, M. Caturla, T. Diaz de la Rubia, J. Tarus: Phys. Rev. B 57 (1998) 7556.10.1103/PhysRevB.57.7556Search in Google Scholar

[10] K. Nordlund, R.S. Averback: Phys. Rev. B 59 (1999) 20.10.1103/PhysRevB.59.20Search in Google Scholar

[11] F.H. Stillinger, T.A. Weber: Phys. Rev. B 31 (1985) 5262.10.1103/PhysRevB.31.5262Search in Google Scholar PubMed

[12] K. Nordlund, R.S. Averback: J. Nucl. Mater. 276 (2000) 194.10.1016/S0022-3115(99)00178-6Search in Google Scholar

[13] M.J. Sabochick, N.Q. Lam: Phys. Rev. B 43 (1991) 5243.10.1103/PhysRevB.43.5243Search in Google Scholar

[14] J.F. Ziegler, J.P. Biersack, U. Littmark: The Stopping and Range of Ions in Matter, Pergamon, New York (1985).10.1007/978-1-4615-8103-1_3Search in Google Scholar

[15] H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, A. DiNola, J.R. Haak: J. Chem. Phys. 81 (1984) 3684.10.1063/1.448118Search in Google Scholar

[16] P. Krasnochtchekov, K. Albe, Y. Ashkenazy, R.S. Averback: unpublished.Search in Google Scholar

[17] R.C. Flagan, M.M. Lunden: Materials Science & Engineering A 204 (1995) 113.10.1016/0921-5093(95)09947-6Search in Google Scholar

[18] J. Rudnick, G. Gaspari: J. Phys. A 19 (1986) L191.10.1088/0305-4470/19/4/004Search in Google Scholar

[19] P. Meakin: Phys. Rev. A 29 (1984) 997.10.1103/PhysRevA.29.997Search in Google Scholar

[20] J. Frenkel: J. Phys. 9 (1945) 385.Search in Google Scholar

[21] D. Faken, H. Jonsson: Comput. Mater. Sci. 2 (1994) 279.10.1016/0927-0256(94)90109-0Search in Google Scholar

[22] K.L. Zhu, R.S. Averback: Phil. Mag. Lett. 73 (1996) 27.10.1080/095008396181073Search in Google Scholar

[23] S. Valkealahti, M. Manninen: J. Phys. Condens. Matter 9 (1997) 4041.10.1088/0953-8984/9/20/004Search in Google Scholar

[24] D. Reinhard, B.D. Hall, P. Berthoud, S. Valkealahti, R. Monot: Phys. Rev. B 58 (1998) 4917.10.1103/PhysRevB.58.4917Search in Google Scholar

[25] Y.G. Chushak, L.S. Bartell: J. Phys. Chem. B 105 (2001) 11605.10.1021/jp0109426Search in Google Scholar

[26] G. Mazzone, V. Rosato, M. Pintore: Phys. Rev. B 55 (1997) 837.10.1103/PhysRevB.55.837Search in Google Scholar

[27] M.R. Zachariah, M.J. Carrier: J. Aerosol. Sci. 30 (1999) 1139.10.1016/S0021-8502(98)00782-4Search in Google Scholar

Appendix 1

We have examined whether Eq. (3) can be applied to nanoscale systems by determining the sintering time of liquid Cu drops as a function of their initial size. Similar simulations were previously performed for liquid silicon particles, however this study, unlike the present, employed experimental values of viscosity and surface tension, and these can differ significantly from the predictions of MD potentials [27].

During the course of sintering in our simulations on Cu, the asphericity of the combined particle was calculated. These results are shown in Fig. 16a for two 9 nm droplets. The sintering temperature was 1000 K, which is below the freezing point, so that the particles in our simulation were supercooled. The characteristic time of sintering can thus be associated with the point on the time scale where the asphericity reaches some specified, small value; we chose A = 0.05. Results for particles of different sizes are plotted in Fig. 16b. The sintering time is clearly linear with particle size, in agreement with the prediction of Eq. (3). In order to evaluate the constant in this equation, γ and η were extracted from our simulations. While surface energy could be calculated directly (γ = 0.070 eV/Å2), the value of viscosity was estimated from the value of the diffusion coefficient, using the Stokes–Einstein relationship, Eq. (4), where R0 is the radius of a Cu atom, 1.28 Å. Based on the value of the diffusion coefficient of Cu at 1000 K, D = 9.9 × 10– 2 Å2/ps, one obtains a viscosity, η = 0.0376 eV ps/Å3. With these values of surface energy and viscosity, the characteristic time of sintering for two Cu clusters with radius 4.5 nm, would be τ = 24 ps using Eq. (1). This time compares with τ = 76 ps. found from the simulations. Thus, the theory of sintering expressed by Eq. (1) agrees quite well with simulation results although a factor of ≈3.2 is required to yield sintering times corresponding to the chosen value of our threshold asphericity A = 0.05. Quite significant is that Eq. (1) is valid for cluster sizes as small as ≈2 nm.

Fig. 16 (a) Evolution of the asphericity of sintering 9 nm drops, and (b) the dependence of sintering time on cluster size.
Fig. 16

(a) Evolution of the asphericity of sintering 9 nm drops, and (b) the dependence of sintering time on cluster size.
Received: 2003-05-24
Published Online: 2022-02-07

© 2003 Carl Hanser Verlag, München

Articles in the same Issue

  1. Frontmatter
  2. Articles/Aufsätze
  3. From atomistics to macro-behavior: structural superplasticity in micro- and nano-crystalline materials
  4. Interface stress in nanocrystalline materials
  5. Microstructure, frequency and localisation of pseudo-elastic fatigue strain in NiTi
  6. Intercrystalline defects and some properties of electrodeposited nanocrystalline nickel and its alloys
  7. Positrons as chemically sensitive probes in interfaces of multicomponent complex materials: Nanocrystalline Fe90Zr7B3
  8. Annealing treatments to enhance thermal and mechanical stability of ultrafine-grained metals produced by severe plastic deformation
  9. Nanoceramics by chemical vapour synthesis
  10. Deformation mechanism and inverse Hall – Petch behavior in nanocrystalline materials
  11. Simulations of the inert gas condensation processes
  12. Unconventional deformation mechanism in nanocrystalline metals?
  13. Alloying reactions in nanostructured multilayers during intense deformation
  14. Impact of grain boundary character on grain boundary kinetics
  15. Nanostructured (CoxFe1– x)3–yO4 spinel – mechanochemical synthesis
  16. Nanostructure formation and thermal stability of nanophase materials prepared by mechanical means
  17. Low-temperature plasma nitriding of AISI 304 stainless steel with nano-structured surface layer
  18. New materials from non-intuitive composite effects
  19. On the line defects associated with grain boundary junctions
  20. Young’s modulus in nanostructured metals
  21. The kinetics of phase formation in an ultra-thin nanoscale layer
  22. Notifications/Mitteilungen
  23. Personal/Personelles
  24. News
  25. DGM Events
https://doi.org/10.1515/ijmr-2003-0200
Keywords for this article
Molecular dynamics; Inert gas condensation; Nanoparticles

Articles in the same Issue

  1. Frontmatter
  2. Articles/Aufsätze
  3. From atomistics to macro-behavior: structural superplasticity in micro- and nano-crystalline materials
  4. Interface stress in nanocrystalline materials
  5. Microstructure, frequency and localisation of pseudo-elastic fatigue strain in NiTi
  6. Intercrystalline defects and some properties of electrodeposited nanocrystalline nickel and its alloys
  7. Positrons as chemically sensitive probes in interfaces of multicomponent complex materials: Nanocrystalline Fe90Zr7B3
  8. Annealing treatments to enhance thermal and mechanical stability of ultrafine-grained metals produced by severe plastic deformation
  9. Nanoceramics by chemical vapour synthesis
  10. Deformation mechanism and inverse Hall – Petch behavior in nanocrystalline materials
  11. Simulations of the inert gas condensation processes
  12. Unconventional deformation mechanism in nanocrystalline metals?
  13. Alloying reactions in nanostructured multilayers during intense deformation
  14. Impact of grain boundary character on grain boundary kinetics
  15. Nanostructured (CoxFe1– x)3–yO4 spinel – mechanochemical synthesis
  16. Nanostructure formation and thermal stability of nanophase materials prepared by mechanical means
  17. Low-temperature plasma nitriding of AISI 304 stainless steel with nano-structured surface layer
  18. New materials from non-intuitive composite effects
  19. On the line defects associated with grain boundary junctions
  20. Young’s modulus in nanostructured metals
  21. The kinetics of phase formation in an ultra-thin nanoscale layer
  22. Notifications/Mitteilungen
  23. Personal/Personelles
  24. News
  25. DGM Events
Sign up now to receive a 20% welcome discount
Institutional Access
How does access work?
Have an idea on how to improve our website?
Please write us.
© 2026 De Gruyter Brill
Downloaded on 1.1.2026 from https://www.degruyterbrill.com/document/doi/10.1515/ijmr-2003-0200/pdf
Scroll to top button