Molecular dynamic simulations for crystallization of metallic liquids under different pressures
| ISSN: |
1089-7690
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| Source: |
AIP Digital Archive
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| Topics: |
Physics
Chemistry and Pharmacology
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| Notes: |
Molecular-dynamics simulations, using 500 particles, have been performed in order to study the crystallization of supercooled liquid Na under 1 and 2000 atm of pressure. The pseudopotential method is used in order to explicitly include conduction electron contributions, which are found to require careful evaluation by the method of a two-dimensional interpolation. The liquid and crystal structures are analyzed using a pair analysis technique. Under the above increase in pressure and with the same cooling rate, the liquid-bcc phase transition point shifts upward by ∼25 K and the transition zone narrows.
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| Type of Medium: |
Electronic Resource
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| URL: |
| _version_ | 1798289738246914048 |
|---|---|
| autor | Qi, D. W. Moore, R. A. |
| autorsonst | Qi, D. W. Moore, R. A. |
| book_url | http://dx.doi.org/10.1063/1.465564 |
| datenlieferant | nat_lic_papers |
| hauptsatz | hsatz_simple |
| identnr | NLZ218796579 |
| issn | 1089-7690 |
| journal_name | The Journal of Chemical Physics |
| materialart | 1 |
| notes | Molecular-dynamics simulations, using 500 particles, have been performed in order to study the crystallization of supercooled liquid Na under 1 and 2000 atm of pressure. The pseudopotential method is used in order to explicitly include conduction electron contributions, which are found to require careful evaluation by the method of a two-dimensional interpolation. The liquid and crystal structures are analyzed using a pair analysis technique. Under the above increase in pressure and with the same cooling rate, the liquid-bcc phase transition point shifts upward by ∼25 K and the transition zone narrows. |
| package_name | American Institute of Physics (AIP) |
| publikationsjahr_anzeige | 1993 |
| publikationsjahr_facette | 1993 |
| publikationsjahr_intervall | 8009:1990-1994 |
| publikationsjahr_sort | 1993 |
| publikationsort | College Park, Md. |
| publisher | American Institute of Physics (AIP) |
| reference | 99 (1993), S. 8948-8952 |
| search_space | articles |
| shingle_author_1 | Qi, D. W. Moore, R. A. |
| shingle_author_2 | Qi, D. W. Moore, R. A. |
| shingle_author_3 | Qi, D. W. Moore, R. A. |
| shingle_author_4 | Qi, D. W. Moore, R. A. |
| shingle_catch_all_1 | Qi, D. W. Moore, R. A. Molecular dynamic simulations for crystallization of metallic liquids under different pressures Molecular-dynamics simulations, using 500 particles, have been performed in order to study the crystallization of supercooled liquid Na under 1 and 2000 atm of pressure. The pseudopotential method is used in order to explicitly include conduction electron contributions, which are found to require careful evaluation by the method of a two-dimensional interpolation. The liquid and crystal structures are analyzed using a pair analysis technique. Under the above increase in pressure and with the same cooling rate, the liquid-bcc phase transition point shifts upward by ∼25 K and the transition zone narrows. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_catch_all_2 | Qi, D. W. Moore, R. A. Molecular dynamic simulations for crystallization of metallic liquids under different pressures Molecular-dynamics simulations, using 500 particles, have been performed in order to study the crystallization of supercooled liquid Na under 1 and 2000 atm of pressure. The pseudopotential method is used in order to explicitly include conduction electron contributions, which are found to require careful evaluation by the method of a two-dimensional interpolation. The liquid and crystal structures are analyzed using a pair analysis technique. Under the above increase in pressure and with the same cooling rate, the liquid-bcc phase transition point shifts upward by ∼25 K and the transition zone narrows. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_catch_all_3 | Qi, D. W. Moore, R. A. Molecular dynamic simulations for crystallization of metallic liquids under different pressures Molecular-dynamics simulations, using 500 particles, have been performed in order to study the crystallization of supercooled liquid Na under 1 and 2000 atm of pressure. The pseudopotential method is used in order to explicitly include conduction electron contributions, which are found to require careful evaluation by the method of a two-dimensional interpolation. The liquid and crystal structures are analyzed using a pair analysis technique. Under the above increase in pressure and with the same cooling rate, the liquid-bcc phase transition point shifts upward by ∼25 K and the transition zone narrows. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_catch_all_4 | Qi, D. W. Moore, R. A. Molecular dynamic simulations for crystallization of metallic liquids under different pressures Molecular-dynamics simulations, using 500 particles, have been performed in order to study the crystallization of supercooled liquid Na under 1 and 2000 atm of pressure. The pseudopotential method is used in order to explicitly include conduction electron contributions, which are found to require careful evaluation by the method of a two-dimensional interpolation. The liquid and crystal structures are analyzed using a pair analysis technique. Under the above increase in pressure and with the same cooling rate, the liquid-bcc phase transition point shifts upward by ∼25 K and the transition zone narrows. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_title_1 | Molecular dynamic simulations for crystallization of metallic liquids under different pressures |
| shingle_title_2 | Molecular dynamic simulations for crystallization of metallic liquids under different pressures |
| shingle_title_3 | Molecular dynamic simulations for crystallization of metallic liquids under different pressures |
| shingle_title_4 | Molecular dynamic simulations for crystallization of metallic liquids under different pressures |
| sigel_instance_filter | dkfz geomar wilbert ipn albert |
| source_archive | AIP Digital Archive |
| timestamp | 2024-05-06T08:05:36.342Z |
| titel | Molecular dynamic simulations for crystallization of metallic liquids under different pressures |
| titel_suche | Molecular dynamic simulations for crystallization of metallic liquids under different pressures |
| topic | U V |
| uid | nat_lic_papers_NLZ218796579 |