Realistic interatomic potential for MD simulations
The coefficients of interatomic potential of simple form Exp-6 for neon are obtained. Repulsive part is calculated ab-initio in the Hartree-Fock approximation using the basis of atomic orbitals orthogonalized exactly on different lattice sites. Attractive part is determined empirically using single...
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| Veröffentlicht in: | Физика и техника высоких давлений |
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| Datum: | 2003 |
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| Sprache: | English |
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Донецький фізико-технічний інститут ім. О.О. Галкіна НАН України
2003
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| Zitieren: | Realistic interatomic potential for MD simulations / Yu.V. Eremeichenkova, L.S. Metlov, A.F. Morozov // Физика и техника высоких давлений. — 2003. — Т. 13, № 1. — С. 34-42. — Бібліогр.: 2 назв. — англ. |
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Eremeichenkova, Yu.V. Metlov, L.S. Morozov, A.F. 2020-04-17T20:09:09Z 2020-04-17T20:09:09Z 2003 Realistic interatomic potential for MD simulations / Yu.V. Eremeichenkova, L.S. Metlov, A.F. Morozov // Физика и техника высоких давлений. — 2003. — Т. 13, № 1. — С. 34-42. — Бібліогр.: 2 назв. — англ. PACS: 62.50.+p 0868-5924 https://nasplib.isofts.kiev.ua/handle/123456789/167957 The coefficients of interatomic potential of simple form Exp-6 for neon are obtained. Repulsive part is calculated ab-initio in the Hartree-Fock approximation using the basis of atomic orbitals orthogonalized exactly on different lattice sites. Attractive part is determined empirically using single fitting parameter. The potential obtained describes well the equation of state and elastic moduli of neon crystal in a wide range of interatomic distances and it is appropriate for molecular dynamic simulations of high- temperature properties and phenomena in crystals and liquids. en Донецький фізико-технічний інститут ім. О.О. Галкіна НАН України Физика и техника высоких давлений Realistic interatomic potential for MD simulations Article published earlier |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| title |
Realistic interatomic potential for MD simulations |
| spellingShingle |
Realistic interatomic potential for MD simulations Eremeichenkova, Yu.V. Metlov, L.S. Morozov, A.F. |
| title_short |
Realistic interatomic potential for MD simulations |
| title_full |
Realistic interatomic potential for MD simulations |
| title_fullStr |
Realistic interatomic potential for MD simulations |
| title_full_unstemmed |
Realistic interatomic potential for MD simulations |
| title_sort |
realistic interatomic potential for md simulations |
| author |
Eremeichenkova, Yu.V. Metlov, L.S. Morozov, A.F. |
| author_facet |
Eremeichenkova, Yu.V. Metlov, L.S. Morozov, A.F. |
| publishDate |
2003 |
| language |
English |
| container_title |
Физика и техника высоких давлений |
| publisher |
Донецький фізико-технічний інститут ім. О.О. Галкіна НАН України |
| format |
Article |
| description |
The coefficients of interatomic potential of simple form Exp-6 for neon are obtained. Repulsive part is calculated ab-initio in the Hartree-Fock approximation using the basis of atomic orbitals orthogonalized exactly on different lattice sites. Attractive part is determined empirically using single fitting parameter. The potential obtained describes well the equation of state and elastic moduli of neon crystal in a wide range of interatomic distances and it is appropriate for molecular dynamic simulations of high- temperature properties and phenomena in crystals and liquids.
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| isbn |
PACS: 62.50.+p |
| issn |
0868-5924 |
| url |
https://nasplib.isofts.kiev.ua/handle/123456789/167957 |
| citation_txt |
Realistic interatomic potential for MD simulations / Yu.V. Eremeichenkova, L.S. Metlov, A.F. Morozov // Физика и техника высоких давлений. — 2003. — Т. 13, № 1. — С. 34-42. — Бібліогр.: 2 назв. — англ. |
| work_keys_str_mv |
AT eremeichenkovayuv realisticinteratomicpotentialformdsimulations AT metlovls realisticinteratomicpotentialformdsimulations AT morozovaf realisticinteratomicpotentialformdsimulations |
| first_indexed |
2025-12-07T19:18:13Z |
| last_indexed |
2025-12-07T19:18:13Z |
| _version_ |
1850878295597383680 |