Molecular Dynamics Simulation of Pd and PdH Structure

Nadezhda Chistyakova

doi:10.4028/www.scientific.net/KEM.683.583

Paper Titles

Numerical Study of Heat and Mass Transfer at the Ignition of Condensed Substances by Hot Particles
p.555

Modeling of Uranyl Nitrate Hexahydrate Crystal Growth in Linear Crystallizer for Nano Cleaning Using SimSar Software
p.563

Numerical Simulation of Thermal Processes Involved in Surface Alloying of Aluminum with Titanium by an Intense Pulsed Electron Beam
p.569

Takagi–Sugeno Fuzzy System to Predict Discharge Ignition Probability in the Foreline Pressure Range
p.576

Molecular Dynamics Simulation of Pd and PdH Structure
p.583

Methodology of Nanomodified Binder Examination: Experimental and Numerical Ab Initio Studies
p.589

Classification of Natural and Thermo-Modified Peat by Class-Modeling Techniques
p.596

Numerical Study of Deformation and Fracture of Ceramics Nanocomposite with Different Structural Parameters under Mechanical Loading
p.601

Development of Cross-Platform Cognitive Tools Invariant to Problem Areas and their Integration into Intelligent Systems
p.609

HomeKey Engineering MaterialsKey Engineering Materials Vol. 683Molecular Dynamics Simulation of Pd and PdH...

Molecular Dynamics Simulation of Pd and PdH Structure

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

You might also be interested in these eBooks

Multifunctional Materials: Development and Application

View Preview

Info:

Periodical:

Key Engineering Materials (Volume 683)

Pages:

583-588

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.683.583

Citation:

Cite this paper

Online since:

February 2016

Authors:

Nadezhda Chistyakova*

Keywords:

Atomic Structure of Matter, Computer Science, Diffusion, Embedded Atom Method, Hydrogen, Interatomic Potential, Molecular Dynamics, Morse Potential, Numerical Simulation, Palladium

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

Citation:

* - Corresponding Author

References

[1] D.C. Rapaport, The Art of Molecular Dynamics Simulation, Cambridge University Press, Cambridge, (2004).

Google Scholar

[2] Information on http: /xmd. sourceforge. net.

Google Scholar

[3] H.W. Sheng, M.J. Kramer, A. Cadien, T. Fujita and M.W. Chen, Highly optimized embedded atom method potentials for fourteen fcc metals. Phys. Rev. B. 83(2011) 118-134.

DOI: 10.1103/physrevb.83.134118

Google Scholar

[4] G.M. Poletaev, N.A. Kulabukhova, M.D. Starostenkov, Interaction interatomic potentials in Pd-H and Ni-H systems. Chem. Phys. and Mesoscopy [Khemicheakaya Fizika i Mezoskopiya - in Russian ]. 13 (2011) 155-162.

Google Scholar

[5] M. Katagiri, H. Onodera, Molecular dynamics simulation of hydrogen-induced amorphization: softening effect by incorporation of hydrogen. Materials Transactions 40(1999) 1274-1280.

DOI: 10.2320/matertrans1989.40.1274

Google Scholar