The Heat Capacity and Mean-Square Displacements of the Solid Solution NiAl over the Phonon Spectrum

The article presents the dynamic model based on the previously developed technique which considers an interaction between the atoms in the first two coordination spheres for a crystal NiAl with the structure of CsCl. It discusses calculations of the dispersion curves and elastic constants made with the help of experimental data of neutron scattering. The curves of the phonon density of states are built. Each sublattice contribution to the crystal oscillation energy was estimated. The relations between the mean-square atomic displacements ofeach sub lattice as well as the heat capacity of crystals and the temperature are found.

References

[1] Miracle D.B. The physical and mechanical properties of NiAl. Acta metall mater., 1993, vol. 41, no. 3, pp. 649-684.

[2] Mostolle M., Nicklow R.M., Zehner D.M., Lui S.-C., Mundenar J.M., Plummer E.W. Bulk and surface vibrational modes in NiAl. Phys. Rev. B, 1989, vol. 40, iss. 5, p. 2856.

[3] Isayev E.I., Liechtenstein A.I., Vekilov Yu.H., Smirnova E.A. Phonon spectra of L12 Ni3Al and B2 NiAl: calculations from first principles. Solid State Physics. 2004, vol. 46, no. 7, pp. 1158-1164.

[4] Huang X., Naumov I.I., Rabe K.M. Phonon anomalies and elastic constants of cubic NiAl from first principles. Physical Review B, 2004, vol. 70, pp. 064301.

[5] Holodovsky V.E., Machikhina I.O. The principle of long waves and dispersion relations for the cubic crystal lattices in the model of dipole-dipole interactions. Izvestiya SamNC RAN. Ser. Physics and Electronics, 2009, vol. 11, no. 5, p. 49 (in Russ.).

[6] Holodovsky V.E., Machihina I.O., Kulchenkov E.A. Dispersion relations for the cubic crystal lattices in the model dipole-dipole interactions. Vestnik Yuzhno-Ural’skogo Gos. Universiteta. Ser. "Matematika. Fizika. Khimiya" [Herald YuUrGU. Ser. Mathematics, Physics, Chemistry], 2009, vol. 12, iss. 10, p. 92 (in Russ.).

[7] Holodovsky V.E., Machihina I.O. Principle of long waves and phonon spectra of cubic crystalline lattices. Vestnik Yuzhno-Ural’skogo Gos. Universiteta. Ser. "Matematika. Mekhanika. Fizika" [Herald YuUrGU. Ser. Mathematics. Mechanics. Physics,], 2009, vol. 12, iss. 10, p. 92 (in Russ.).

[8] Holodovsky V.E., Machihina I.O., Kulchenkov E.A. The heat capacity and mean-square displacements on the phonon spectra of crystals with bcc and fcc lattice. Vestnik Yuzhno-Ural’skogo Gos. Universiteta. Ser. "Matematika. Mekhanika. Fizika" [Herald YuUrGU. Ser. Mathematics. Mechanics. Physics], 2010, vol. 2, iss. 9, p. 101 (in Russ.).

[9] Machihina I.O., Holodovsky V.E. Calculation of thermophysical properties crystals of inert gases on the elastic constants. Izvestiya SamNC RAN, 2012, vol. 14, no. 4, p. 116 (in Russ.).

[10] Holodovsky V.E., Krayushkina E.Yu. Dispersion relations for crystals of solid solutions with the structure of CsCl. Uchenye zapiski Zabaykal ’skogo gos. universiteta [Scientific notes of the Zabaikalsky State University. Ser. Physics, mathematics, engineering, technology], 2013, no. 3, p. 121 (in Russ.).

[11] Holodovsky V.E., Sidorov A.A. The energy flux and the reaction force on the intra-dipole radiation. Uchenye zapiski Zabaykal’skogo gos. universiteta [Scientific notes of the Zabaikalsky State University. Ser. Physics, mathematics, engineering, technology], 2012, no. 3, p. 141 (in Russ.).

[12] Rusovic N., Warlimont H. The Elastic Behaviour of e2-NiAl Alloys. Phys. Status Solidi A, 1977, vol. 44, p. 609.

[13] Ponomareva A.V., Isaev E.I., Vekilov Yu.H., Abrikosov I. Site preference and effect of alloying on elastic properties of ternary B2 NiAl-based alloys. Physical Review B, 2012, vol. 85, p. 144117.

[14] Lu Y.L., Hou H.X, Chen Z., et al. First-principles calculation on mechanical and thermal properties of B-NiAl with point defects (in Chinese). Sci Sin-Phys Mech Astron., 2013, vol. 43, p. 152.

[15] Hongzhi Fu, Xiao Feng Li, Wen Fang Liu, Yanming Mab, Tao Gao, Xinhua Hong. Electronic and dynamical properties of NiAl studied from first principles. Intermetallics, 2011, vol. 19, p. 1959.

[16] Desai P.D. Thermodynamic Properties of Selected Binary Aluminum Alloy Systems. J. Phys. Chem. Ref. Data. 1987, vol. 16, no. 1.