Molecular Dynamics Study of Thermodynamics and Structure of Liquid Sodium under Pressure / Polukhin V.A., Bratkovskii A.M., Vaks V.G. // physica status solidi (b). - 1985. - V. 130, l. 1. - P. 87-94.

ISSN:

03701972

Type:

Article

Abstract:

By the molecular dynamics method using 864 atoms the structural and thermodynamic properties of liquid Na are calculated for two states on the melting curve, which correspond to compressions u = 0 and u ≈ 20%. The radial distribution function g(r), structure factor S(k), energy U, and pressure p are found. Both, g(r) and S(k) are similar in the two states and differ mainly in a simple compression of all the scales. This similarity is in agreement with the hypothesis of the existence of the “crystallization criterion”, the universality of the short‐range order on the melting curves for simple liquids. A comparison with the Pereus‐Yevick (PY) approximation for S(k) shows that at u = 0 SPY(k) is close to SMD(k) and to the experiment, while at u ≈ 0.2 SPY(k) and SMD(k) diverge sharply, which is, apparently, due to the decreasing of the accuracy of the PY approximation at considerable values of u. Copyright © 1985 WILEY‐VCH Verlag GmbH & Co. KGaA

Author keywords:

Index keywords:

LIQUID METALS - Pressure Effects; THERMODYNAMICS; CRYSTALLIZATION CRITERION; MELTING CURVES; MOLECULAR DYNAMICS; STRUCTURE; SODIUM AND ALLOYS

DOI:

10.1002/pssb.2221300105

Смотреть в Scopus:

https://www.scopus.com/inward/record.uri?eid=2-s2.0-0022097966&doi=10.1002%2fpssb.2221300105&partnerID=40&md5=7c280e22a29ca6117022920712e83fc9

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Link	https://www.scopus.com/inward/record.uri?eid=2-s2.0-0022097966&doi=10.1002%2fpssb.2221300105&partnerID=40&md5=7c280e22a29ca6117022920712e83fc9
Affiliations	I. V. Kurchatov Institute of Atomic Energy, Moscow
References	Egelstaff, P.A., Page, D.L., Heard, C.R.T., (1971) J. Phys. C, 4, p. 1453; Brown, K.H., Barnett, J.D., (1972) J. chem. Phys., 66, p. 2016; Tsuji, K., Endo, H., Minomura, S., Asaumi, K., (1972) Properties of Liquid Metals, p. 31. , S. Takeuchi, Taylor & Francis, London; Umar, I.H., Young, W.H., (1974) J. Phys. F, 4, p. 525; Bratkovskii, A.M., Vaks, V.G., (1983) J. Phys. F, 13, p. 2207; Ferraz, A., March, N.H., (1980) Solid State Commun., 36, p. 977; Bratkovskii, A.M., Vaks, V.G., Trefilov, A.V., (1982) J. Phys. F, 12, p. 611; Bratkovskii, A.M., Vaks, V.G., Kravchuk, S.P., Trefilov, A.V., (1982) J. Phys. F, 12, p. 1293; Stishov, S.M., The thermodynamics of melting of simple substances (1974) Uspekhi Fizicheskih Nauk, 114, p. 3; Bratkovskii, A.M., Vaks, V.G., Trefilov, A.V., (1983) J. Phys. F, 13, p. 2517; Bratkovskii, A.M., Vaks, V.G., Trefilov, A.V., (1984) Zh. eksper. teor. Fiz., 86, p. 2141; Greenfield, A.J., Wellendorf, J., Wiser, N., (1971) Phys. Rev. A, 4, p. 1607; Shpilrayn, E.E., Yakimovich, K.A., Totskii, E.E., Timrot, D.P., Fomin, V.A., (1970) Thermal Properties of Alkali Metals, , Standartgiz, Moscow; Polukhin, V.A., Dzugutov, M.M., Ukhov, V.F., (1981) Computer Simulation of Dynamics and Structure of Liquid Metals, p. 323. , Izd. Nauka, Moscow; Tanaka, M., (1980) J. Phys. F, 10, p. 2581; Geldart, D.J.W., Taylor, R., Wave-number dependence of the static screening function of an interacting electron gas. II. Higher-order exchange and correlation effects (1970) Canadian Journal of Physics, 48, p. 167
Correspondence Address	Polukhin, V.A.; I. V. Kurchatov Institute of Atomic Energy, Moscow
Language of Original Document	English
Abbreviated Source Title	Phys. Status Solidi B Basic Res.
Source	Scopus