Abstract
The melting and lattice dynamics of sodium are studied by quantum molecular dynamics simulation, i.e., with allowance for anharmonicity, at pressures up to 1 Mbar and temperatures up to 1000 K. The simulation results agree well with the experimental data and our earlier calculation performed ab initio in the quasi-harmonic approximation. The simulation results demonstrate that anharmonic interactions weakly affect the melting curve and the phonon frequencies of Na up to near-melting temperatures.
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References
E. Gregoryanz, O. Degtyareva, M. Somayazulu, R. J. Hemley, and Ho-kwang Mao, Phys. Rev. Lett. 94, 185502 (2005).
C. L. Guillaume, E. Gregoryanz, O. Degtyareva, M. I. McMahon, M. Hanfland, S. Evans, M. Guthrie, S. V. Sinogeikin, and H.-K. Mao, Nat. Phys. 7, 211 (2011).
J.-Y. Raty, E. Schwegler, and S. A. Bonev, Nature (London) 449, 448 (2007).
E. R. Hernandes and J. Iniguez, Phys. Rev. Lett. 98, 055501 (2007).
L. Koi, R. Ahuja, L. Vitos, and U. Pinsook, Phys. Rev. B: Condens. Matter 77, 132101 (2008).
S. V. Lepeshkin, M. V. Magnitskaya, and E. G. Maksimov, JETP Lett. 89(11), 586 (2009).
S. Yu. Savrasov and E. G. Maksimov, Phys.—Usp. 38(7), 737 (1995).
S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, http://www.quantum-espresso.org/.
E. G. Maksimov, S. V. Lepeshkin, and M. V. Magnitskaya, Crystallogr. Rep. 56(4), 676 (2011).
D. Marx, and J. Hutter, Ab Initio Molecular Dynamics: Theory and Implementation, in Modern Methods and Algorithms of Quantum Chemistry, Ed. by J. Grotendorst (John von Neumann Institute for Computing, Jülich, Germany, 2000), p. 301; http://www.fz-juelich.de/nicseries/.
http://www.cpmd.org/v3.13 (IBM 1990–2008 and Max-Planck Institute, Stuttgart, 1995–2001).
L. Verlet, Phys. Rev. 159, 98 (1967).
S. Nose, J. Chem. Phys. 81, 511 (1984).
W. G. Hoover, Phys. Rev. A: At., Mol., Opt. Phys. 31, 1695 (1984).
M. Hanfland, I. Loa, and K. Syassen, Phys. Rev. B: Condens. Matter 65, 184109 (2002).
H. J. Raveché, R. D. Mountain, and W. B. Streett, J. Chem. Phys. 61, 1970 (1974).
M. P. Allen and D. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
W. Smith and I. T. Todorov, The DL_POLY_3.0: Multiprocessor Code for Molecular Simulations. User Manual (Daresbury Laboratory, Warrington, United Kingdom, 2006); http://www.ccp5.ac.uk/DL_POLY/.
K. Syassen, in High-Pressure Phenomena, Ed. by R. J. Hemley, G. Chiarotti, M. Bernasconi, and L. Ulivi (IOS Press, Amsterdam, The Netherlands, 2002), p. 251.
A. M. Bratkovsky, V. G. Vaks, and A. V. Trefilov, Phys. Lett. A 103, 75 (1984).
N. Ashcroft and N. Mermin, Solid State Physics (Saunders College, Philadelphia, Pennsylvania, United States, 1976; Mir, Moscow, 1979).
D. C. Rapaport, The Art of Molecular Dynamics Simulation (Cambridge University Press, Cambridge, 2004).
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Original Russian Text © S.V. Lepeshkin, M.V. Magnitskaya, N.L. Matsko, E.G. Maksimov, 2012, published in Zhurnal Eksperimental’noi i Teoreticheskoi Fiziki, 2012, Vol. 142, No. 1, pp. 115–122.
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Lepeshkin, S.V., Magnitskaya, M.V., Matsko, N.L. et al. Melting and lattice dynamics of sodium at high pressures. Ab initio quantum molecular-dynamics analysis. J. Exp. Theor. Phys. 115, 105–111 (2012). https://doi.org/10.1134/S1063776112060076
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DOI: https://doi.org/10.1134/S1063776112060076