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 language | English |
|---|---|
| Title of host publication | Multifunctional Materials |
| Subtitle of host publication | Development and Application |
| Publisher | Trans Tech Publications Ltd |
| Pages | 583-588 |
| Number of pages | 6 |
| Volume | 683 |
| ISBN (Print) | 9783038357292 |
| DOIs | |
| Publication status | Published - 2016 |
| Event | 12th International Conference on Prospects of Fundamental Sciences Development, PFSD 2015 - Tomsk, Russian Federation Duration: 21 Apr 2015 → 24 Apr 2015 |
Publication series
| Name | Key Engineering Materials |
|---|---|
| Volume | 683 |
| ISSN (Print) | 1013-9826 |
Conference
| Conference | 12th International Conference on Prospects of Fundamental Sciences Development, PFSD 2015 |
|---|---|
| Country | Russian Federation |
| City | Tomsk |
| Period | 21.4.15 → 24.4.15 |
Fingerprint
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
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 proceeding › Conference contribution
}
TY - GEN
T1 - Molecular dynamics simulation of Pd and PdH structure
AU - Chistyakova, Nadezhda
PY - 2016
Y1 - 2016
N2 - 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.
AB - 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.
KW - Atomic structure of matter
KW - Computer science
KW - Diffusion
KW - Embedded atom method
KW - Hydrogen
KW - Interatomic potential
KW - Molecular dynamics
KW - Morse potential
KW - Numerical simulation
KW - Palladium
UR - http://www.scopus.com/inward/record.url?scp=84959139523&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84959139523&partnerID=8YFLogxK
U2 - 10.4028/www.scientific.net/KEM.683.583
DO - 10.4028/www.scientific.net/KEM.683.583
M3 - Conference contribution
SN - 9783038357292
VL - 683
T3 - Key Engineering Materials
SP - 583
EP - 588
BT - Multifunctional Materials
PB - Trans Tech Publications Ltd
ER -