Multiscale molecular dynamics simulations of nanostructured materials

Kenji Tsuruta, Atsushi Uchida, Chieko Totsuji, Hiroo Totsuji

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

Abstract

We present some attempts to simulate nanoscale phenomena, which involve different length-scales and time-scales, using multiscale molecular-dynamics approaches. To simulate realistically an impurity-segregated nanostructure, we have developed the hybrid quantum/classical approach. The method can describe seamlessly both dynamical changes of local chemical bonding and nanoscale atomic relaxations. We apply the method to hydrogen diffusion in Si grain boundary. We find that the hydrogen is strongly trapped in (001)Σ5 twist boundary below 1000K, whereas it starts diffusing along the grain boundary above 1000K. For long-time processes in nanostructure formation, we apply the stochastic-difference-equation method to accelerate the simulations for microstructure evolution. The method bridges the states separated by high-energy barriers in a configuration space by optimizing an action, defined as an error accumulation along a reaction pathway. As an example, a SDE simulation is performed for Cu thin-film formation via nanocluster deposition. We show that the method can be applied effectively to search for the long-time process which involves a rare event due to a large potential barrier between two atomic configurations.

Original languageEnglish
Title of host publicationMaterials Science Forum
Pages2804-2809
Number of pages6
Volume539-543
EditionPART 3
Publication statusPublished - 2007
Event5th International Conference on Processing and Manufacturing of Advanced Materials - THERMEC'2006 - Vancouver, Canada
Duration: Jul 4 2006Jul 8 2006

Publication series

NameMaterials Science Forum
NumberPART 3
Volume539-543
ISSN (Print)02555476

Other

Other5th International Conference on Processing and Manufacturing of Advanced Materials - THERMEC'2006
CountryCanada
CityVancouver
Period7/4/067/8/06

Fingerprint

Nanostructured materials
Molecular dynamics
Hydrogen
Nanostructures
Grain boundaries
molecular dynamics
Nanoclusters
Energy barriers
Computer simulation
Difference equations
grain boundaries
simulation
difference equations
hydrogen
Impurities
configurations
nanoclusters
Thin films
Microstructure
impurities

Keywords

  • Hybrid molecular dynamics
  • Hydrogen diffusion
  • Multiscale modeling
  • Silicon grain boundary
  • Stochastic-difference- equation method
  • Thin-film formation

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanical Engineering
  • Mechanics of Materials

Cite this

Tsuruta, K., Uchida, A., Totsuji, C., & Totsuji, H. (2007). Multiscale molecular dynamics simulations of nanostructured materials. In Materials Science Forum (PART 3 ed., Vol. 539-543, pp. 2804-2809). (Materials Science Forum; Vol. 539-543, No. PART 3).

Multiscale molecular dynamics simulations of nanostructured materials. / Tsuruta, Kenji; Uchida, Atsushi; Totsuji, Chieko; Totsuji, Hiroo.

Materials Science Forum. Vol. 539-543 PART 3. ed. 2007. p. 2804-2809 (Materials Science Forum; Vol. 539-543, No. PART 3).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Tsuruta, K, Uchida, A, Totsuji, C & Totsuji, H 2007, Multiscale molecular dynamics simulations of nanostructured materials. in Materials Science Forum. PART 3 edn, vol. 539-543, Materials Science Forum, no. PART 3, vol. 539-543, pp. 2804-2809, 5th International Conference on Processing and Manufacturing of Advanced Materials - THERMEC'2006, Vancouver, Canada, 7/4/06.
Tsuruta K, Uchida A, Totsuji C, Totsuji H. Multiscale molecular dynamics simulations of nanostructured materials. In Materials Science Forum. PART 3 ed. Vol. 539-543. 2007. p. 2804-2809. (Materials Science Forum; PART 3).
Tsuruta, Kenji ; Uchida, Atsushi ; Totsuji, Chieko ; Totsuji, Hiroo. / Multiscale molecular dynamics simulations of nanostructured materials. Materials Science Forum. Vol. 539-543 PART 3. ed. 2007. pp. 2804-2809 (Materials Science Forum; PART 3).
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