This article is cited in 23 papers

Thermophysical Properties of Materials

Application of the embedded atom model to liquid metals: Liquid lithium

D. K. Belashchenko^a, O. I. Ostrovskii<sup>b

a</sup> National University of Science and Technology «MISIS»
^b University of New South Wales State, Sydney, Australia

Abstract: The procedure for the calculation of the embedded atom model (EAM) potential for liquid metal, which involves the use of diffraction data on the structure of material in the vicinity of the melting point, is applied to lithium. In fitting the parameters of EAM potential, use is made of data on the structure of lithium at $463$, $523$, and $868$ K, as well as on the thermodynamic properties of lithium at temperatures up to $3400$ K. The use of the method of molecular dynamics (MD) and of the EAM potential enables one to obtain good agreement with experiment as regards the structure, density, and potential energy of liquid metal at temperatures up to $3000$ K, as well as along the shock adiabat up to pressures of $\sim260$ GPa. The predicted value of bulk modulus at $463$ K is close to the actual value. The self-diffusion coefficients under isobaric heating increase with temperature by the power law with exponent of $1.7182$. The obtained potential is inadequate for describing crystalline lithium. The predicted melting temperature of lithium with EAM potential is $428 \pm 2$ K and is close to real temperature.

UDC: 536.4; 532.74

PACS: 71.15.Dx; 61.20.Gy; 61.20.Ja

Received: 14.05.1995

 English version: High Temperature, 2009, 47:2, 211–218

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