Abstract
The metastable phases of a material have other, possibly anomalous properties as compared to its stable structural state. The elastic and dynamic properties of metastable phases with a face-centered cubic (FCC) lattice of highly anharmonic transition metals, Ti and Zr, calculated previously by the molecular dynamics method with many-body potentials, constructed using the embedded-atom method, are in good agreement with previous theoretical calculations. The possibility of using the non-equilibrium molecular dynamics method to calculate the lattice thermal conductivity of metastable FCC structures in both metals is demonstrated. Temperature dependences of the lattice thermal conductivity coefficients of FCC Ti and Zr are obtained for crystallites with a cross section of 12 × 12 FCC unit cells (u.c.) and lengths of 48 and 96 u.c. The results are compared with the previously calculated lattice thermal conductivity of Al, which is consistent with ab initio calculations.
Similar content being viewed by others
REFERENCES
S. Schönecker, X. Li, M. Richter, and L. Vitos, Phys. Rev. B 97, 224305 (2018). https://doi.org/10.1103/PhysRevB.97.224305
S. Schönecker, X. Li, K. Koepermik, B. Johansson, L. Vitos, and M. Richter, RSC Adv. 5, 69680 (2015). https://doi.org/10.1039/C5RA14875H
S. K. Kim, F. Jona, and P. M. Marcus, J. Phys.: Condens. Matter 8, 25 (1996). https://doi.org/10.1088/0953-8984/8/1/005
D. H. Hong, T. W. Lee, S. H. Limc, W. Y. Kim, and S. K. Hwang, Scr. Mater. 69, 405 (2013). https://doi.org/10.1016/j.scriptamat.2013.05.038
J. Chakraborty, K. Kumar, R. Ranjan, S. Ghosh Chowdhury, and S. R. Singh, Acta Mater. 59, 2615 (2011). https://doi.org/10.1016/j.actamat.2010.12.046
X. Z. Ji, F. Jona, and P. M. Marcus, Phys. Rev. B 68, 075421 (2003). https://doi.org/10.1103/PhysRevB.68.075421
G. E. Hill, J. Marklund, J. Martinson, and B. J. Hopkins, Surf. Sci. 24, 435 (1971). https://doi.org/10.1016/0039-6028(71)90273-1
E. B. Dolgusheva and V. Y. Trubitsin, Phys. Solid State 54, 1652 (2012). https://doi.org/10.1134/S1063783412080094
X. An, K. An, H. Zhang, X. Ou, S. Ni, and M. Song, J. Mater Sci. 56, 2672 (2021). https://doi.org/10.1007/s10853-020-05387-8
E. B. Dolgusheva and V. Y. Trubitsin, Comput. Mater. Sci. 84, 23 (2014). https://doi.org/10.1016/j.commatsci.2013.11.051
E. B. Dolgusheva, Comput. Mater. Sci. 155, 55 (2018). https://doi.org/10.1016/j.commatsci.2018.08.033
Y. Chen, C.-L. Fu, K.-M. Ho, and B. N. Harmond, Phys. Rev. B 31, 6775 (1985). https://doi.org/10.1103/PhysRevB.31.6775
V. Yu. Trubitsin and E. B. Dolgusheva, Phys. Rev. B 76, 024308 (2007). https://doi.org/10.1103/PhysRevB.76.024308
S. Plimpton, J. Comput. Phys. 117, 1 (1995). https://doi.org/10.1006/JCPH.1995.1039
P. Wirnsberger, D. Frenkel, and C. Dellago, J. Chem. Phys. 143, 124104 (2015). https://doi.org/10.1063/1.4931597
F. Müller-Plathe, J. Chem. Phys. 106, 6082 (1997). https://doi.org/10.1063/1.473271
E. I. Salamatov and E. B. Dolgusheva, Khim. Fiz. Mezosk. 23, 486 (2021). https://doi.org/10.15350/17270529.2021.4.44
H. Sheng, https://sites.google.com/site/eampotentials/Home/ZrAl
R. R. Zope and Y. Mishin, Phys. Rev. B 68, 024102 (2003). https://doi.org/10.1103/PhysRevB.68.024102
E. B. Dolgusheva and V. Y. Trubitsin, Phys. Solid State 60, 837 (2018). https://doi.org/10.1134/S1063783418050074
Funding
The work was carried out using the Uranium cluster of the SCC IMM UB RAS within the framework of the R&D theme of the UdmFRC UB RAS “Theoretical studies of phase states, spectral and kinetic properties of electrons and phonons in systems with reduced dimension,” no. 121030100005-1.
Author information
Authors and Affiliations
Corresponding author
Ethics declarations
The authors declare that they have no conflicts of interest.
Additional information
Translated by A. Sin’kov
Rights and permissions
About this article
Cite this article
Dolgusheva, E.B. Temperature Dependence of the Lattice Thermal Conductivity of Metastable Phases of FCC Ti and Zr. Phys. Solid State 64, 489–492 (2022). https://doi.org/10.1134/S1063783422100018
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1063783422100018