Hybrid potential of interparticle interaction and calculation of lithium melting curves using the molecular dynamics method.
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| Title: | Hybrid potential of interparticle interaction and calculation of lithium melting curves using the molecular dynamics method. |
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| Authors: | Belashchenko, D.1 dkbel@mail.ru |
| Source: | High Temperature. Sep2015, Vol. 53 Issue 5, p649-657. 9p. 11 Charts, 3 Graphs. |
| Subjects: | Multiparticle spectrometers, Lithium, Molecular dynamics, Crystallinity, Pressure measurement, Isobaric processes |
| Abstract: | A multiparticle potential of a new type (EAM-2) including the degree of crystallinity of atoms as a parameter is proposed for metal systems. This potential is based on the potential of the embedded atom model (EAM). The degree of crystallinity of atoms is determined by the expansion of the radius-vectors of neighboring atoms over spherical functions and the calculation of the characteristic q. The potential EAM-2 describes well the properties of liquid, BCC, and FCC lithium at normal and high pressures. The equilibrium curves of BCC-lithium-liquid and FCC-lithium-liquid are calculated at pressures up to 40 GPa, and good agreement with the experiment including the maximum on the melting curve is obtained. Tables of the pressure and temperature dependences of the density and energy of the models are given. The anomalous behavior of the density of BCC and FCC lithium in the pressure interval of 25-30 GPa (increase in the density during isobaric heating) is noted. [ABSTRACT FROM AUTHOR] |
| Copyright of High Temperature is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
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| Header | DbId: egs DbLabel: Engineering Source An: 110401048 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Hybrid potential of interparticle interaction and calculation of lithium melting curves using the molecular dynamics method. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Belashchenko%2C+D%2E%22">Belashchenko, D.</searchLink><relatesTo>1</relatesTo><i> dkbel@mail.ru</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22High+Temperature%22">High Temperature</searchLink>. Sep2015, Vol. 53 Issue 5, p649-657. 9p. 11 Charts, 3 Graphs. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Multiparticle+spectrometers%22">Multiparticle spectrometers</searchLink><br /><searchLink fieldCode="DE" term="%22Lithium%22">Lithium</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Crystallinity%22">Crystallinity</searchLink><br /><searchLink fieldCode="DE" term="%22Pressure+measurement%22">Pressure measurement</searchLink><br /><searchLink fieldCode="DE" term="%22Isobaric+processes%22">Isobaric processes</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: A multiparticle potential of a new type (EAM-2) including the degree of crystallinity of atoms as a parameter is proposed for metal systems. This potential is based on the potential of the embedded atom model (EAM). The degree of crystallinity of atoms is determined by the expansion of the radius-vectors of neighboring atoms over spherical functions and the calculation of the characteristic q. The potential EAM-2 describes well the properties of liquid, BCC, and FCC lithium at normal and high pressures. The equilibrium curves of BCC-lithium-liquid and FCC-lithium-liquid are calculated at pressures up to 40 GPa, and good agreement with the experiment including the maximum on the melting curve is obtained. Tables of the pressure and temperature dependences of the density and energy of the models are given. The anomalous behavior of the density of BCC and FCC lithium in the pressure interval of 25-30 GPa (increase in the density during isobaric heating) is noted. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of High Temperature is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1134/S0018151X15040045 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 9 StartPage: 649 Subjects: – SubjectFull: Multiparticle spectrometers Type: general – SubjectFull: Lithium Type: general – SubjectFull: Molecular dynamics Type: general – SubjectFull: Crystallinity Type: general – SubjectFull: Pressure measurement Type: general – SubjectFull: Isobaric processes Type: general Titles: – TitleFull: Hybrid potential of interparticle interaction and calculation of lithium melting curves using the molecular dynamics method. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Belashchenko, D. IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 09 Text: Sep2015 Type: published Y: 2015 Identifiers: – Type: issn-print Value: 0018151X Numbering: – Type: volume Value: 53 – Type: issue Value: 5 Titles: – TitleFull: High Temperature Type: main |
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