Hybrid potential of interparticle interaction and calculation of lithium melting curves using the molecular dynamics method.

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Bibliographic Details
Title:	Hybrid potential of interparticle interaction and calculation of lithium melting curves using the molecular dynamics method.
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]
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Database:	Engineering Source

Description
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]
ISSN:	0018151X
DOI:	10.1134/S0018151X15040045