Molecular dynamics simulation of Pd and PdH structure

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

1 Citation (Scopus)

Abstract

For materials, science it is important to study the structure and behavior of matter at the deepest level. Currently, modern microscopes allow one to see the atomic structure of matter. Materials should be prepared in a special way, for research in the microscope, but thus the natural structure of the material may changed. Especially, the processes at the atomic level are difficult to explore. In a computer model of matter, one can account the properties of atoms and even its electron structure. In this paper, by molecular dynamics method the structure and evolution of the palladium and its compounds with hydrogen are investigated. In the work equilibrium structure of the crystal lattice of palladium was obtained and determined the equilibrium lattice parameter at different temperatures. The behavior of the hydrogen atom inside the crystal lattice of palladium was studied. The structural and diffusion properties system palladium-hydrogen were obtained.

Original languageEnglish
Title of host publicationMultifunctional Materials
Subtitle of host publicationDevelopment and Application
PublisherTrans Tech Publications Ltd
Pages583-588
Number of pages6
Volume683
ISBN (Print)9783038357292
DOIs
Publication statusPublished - 2016
Event12th International Conference on Prospects of Fundamental Sciences Development, PFSD 2015 - Tomsk, Russian Federation
Duration: 21 Apr 201524 Apr 2015

Publication series

NameKey Engineering Materials
Volume683
ISSN (Print)1013-9826

Conference

Conference12th International Conference on Prospects of Fundamental Sciences Development, PFSD 2015
CountryRussian Federation
CityTomsk
Period21.4.1524.4.15

Fingerprint

Palladium
Molecular dynamics
Hydrogen
Computer simulation
Crystal lattices
Microscopes
Atoms
Materials science
Lattice constants
Electrons
Temperature

Keywords

  • Atomic structure of matter
  • Computer science
  • Diffusion
  • Embedded atom method
  • Hydrogen
  • Interatomic potential
  • Molecular dynamics
  • Morse potential
  • Numerical simulation
  • Palladium

ASJC Scopus subject areas

  • Materials Science(all)
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

Chistyakova, N. (2016). Molecular dynamics simulation of Pd and PdH structure. In Multifunctional Materials: Development and Application (Vol. 683, pp. 583-588). (Key Engineering Materials; Vol. 683). Trans Tech Publications Ltd. https://doi.org/10.4028/www.scientific.net/KEM.683.583

Molecular dynamics simulation of Pd and PdH structure. / Chistyakova, Nadezhda.

Multifunctional Materials: Development and Application. Vol. 683 Trans Tech Publications Ltd, 2016. p. 583-588 (Key Engineering Materials; Vol. 683).

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

Chistyakova, N 2016, Molecular dynamics simulation of Pd and PdH structure. in Multifunctional Materials: Development and Application. vol. 683, Key Engineering Materials, vol. 683, Trans Tech Publications Ltd, pp. 583-588, 12th International Conference on Prospects of Fundamental Sciences Development, PFSD 2015, Tomsk, Russian Federation, 21.4.15. https://doi.org/10.4028/www.scientific.net/KEM.683.583
Chistyakova N. Molecular dynamics simulation of Pd and PdH structure. In Multifunctional Materials: Development and Application. Vol. 683. Trans Tech Publications Ltd. 2016. p. 583-588. (Key Engineering Materials). https://doi.org/10.4028/www.scientific.net/KEM.683.583
Chistyakova, Nadezhda. / Molecular dynamics simulation of Pd and PdH structure. Multifunctional Materials: Development and Application. Vol. 683 Trans Tech Publications Ltd, 2016. pp. 583-588 (Key Engineering Materials).
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