Advances in Materials Science and Engineering

Volume 2013, Article ID 247393, 3 pages

http://dx.doi.org/10.1155/2013/247393

## Calculated Changes in the Elastic Properties of MgCNi_{3} at the Superconducting Transition

School of Applied Physics, Universiti Kebangsaan Malaysia, 43600 Bangi, Selangor, Malaysia

Received 29 November 2012; Accepted 8 January 2013

Academic Editor: Mark Blamire

Copyright © 2013 R. Abd-Shukor. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

#### Abstract

We calculated the elastic properties of MgCNi_{3} at the superconducting transition () using various thermodynamic and acoustic data. From the calculations, a step discontinuity of 8 ppm in the bulk modulus, 7 ppm in the Young’s modulus, and 3 ppm in the longitudinal sound velocity () is expected at . The step discontinuities at the transition temperature indicated the importance of lattice changes to the superconducting mechanism of MgCNi_{3}. The Debye temperature was calculated to be 460 K. The electron-phonon coupling constants calculated in the weak and strong coupling limits of the BCS theory and the van Hove scenario showed that MgCNi_{3} is a moderately strong coupled superconductor.

#### 1. Introduction

Superconductivity in MgCNi_{3} with transition temperature near 8 K is of interest especially from the pairing mechanism point of view. The electron-phonon coupling constant of MgCNi_{3} has been determined using specific heat measurements [1]. Evidence of strong electron-phonon coupling and the van Hove type singularity in the electronic density of states near the Fermi energy has also been suggested [2].

The nature of superconductivity in this material is still controversial. A step discontinuity in the longitudinal sound velocity indicating lattice softening has been observed in the conventional superconductors. Thus, information on the lattice properties at is very useful in understanding the MgCNi_{3} superconductor. The acoustic method is a sensitive probe of phonon states and electron-phonon coupling in materials. The elastic properties of MgCNi_{3} have also been reported [3, 4].

The objectives of this work were to estimate the electron-phonon coupling constant, changes in the elastic properties, and sound velocity at the transition temperature of MgCNi_{3}. The elastic properties of MgCNi_{3} including the change in the bulk and Young’s moduli and discontinuity in the longitudinal sound velocity at were calculated using various sound velocity and thermodynamic data. The acoustic Debye temperature was also calculated and compared to reported values determined by other methods. The electron-phonon coupling constant in various scenarios is also reported.

#### 2. Basic Formulation

The standard isotropic elastic medium approximation can be applied to the polycrystalline samples. In this case, two independent elastic moduli, namely, the shear modulus can be written as , and the bulk modulus can be written as , where is the mass density, is the shear velocity, and is the longitudinal velocity [5]. The longitudinal modulus can be written as , and the Young’s modulus is .

For the superconducting transition in zero fields, the thermodynamics of second-order phase transition [6, 7] gives the following anomalies: where is the th component of the stress, is the discontinuity in specific heat at , and is the pressure. is expected to show a step discontinuity, and is supposed to show a change in the slope at from the mean-field transition [6]. The change in can be written as

#### 3. Results and Discussion

Several papers have reported the elastic moduli of MgCNi_{3} [3, 4, 8] with a considerable spread in values. Because this material is usually prepared in the polycrystalline form, in this paper, we have used values for polycrystalline form as reported by Shein et al. [3]. Using bulk modulus GPa, shear modulus of , and Young’s modulus GPa as published previously [3], the longitudinal sound velocity was calculated to be m/s and shear sound velocity m/s.

The sound velocities can be used to calculate the acoustic Debye temperature by using the standard formula , where is the Planck’s constant, is the Boltzmann’s constant, is the number of mass-point, is the atomic volume, and is the mean velocity given by . Using this expression, the acoustic Debye temperature of MgCNi_{3} is calculated to be 460 K. This is near to the values calculated theoretically [4, 8, 9] but much higher than the value determined from specific heat measurement [10, 11].

The BCS theory for weak coupling gives , where is the electron-phonon coupling. The electron-phonon coupling constant for the weak coupling case calculated using the previous acoustic Debye temperature is .

The relevance of van Hove density of states has been suggested for MgCNi_{3} [2]. The singularity in the density of states at the Fermi level was taken into account in the van Hove scenario of a two-dimensional system. In this scenario, is given as , where ( is the Fermi energy) [12]. The electron-phonon coupling constant calculated using this formula is .

The McMillan expression for the strong coupling BCS case is given as [13] , where (with conventional values of ) is the screened Coulomb repulsion between electrons in a Cooper pair. The electron-phonon coupling constant derived from this expression ranged from 0.49 to 0.59. This is consistent with most measured values for MgCNi_{3} [1, 10]. Thus, this material is a moderately strong coupled superconductor.

The following is a discussion on the elastic properties of MgCNi_{3} at . Using (1a), mJ/mol K^{2} [10], and K/GPa [14], the calculated step discontinuity in the bulk modulus is 8 ppm. Using (2), the discontinuity in the longitudinal velocity is 3 ppm. By assuming that , the expected discontinuity in the Young’s modulus calculated using (1b) is 7 ppm. These discontinuities are similar to Pb [15] and LiFeAsOF [16] superconductors but are much smaller than the calculated [17] and observed [18] values in the cuprate-based high superconductors and MgB_{2} [19]. Table 1 shows the sound velocity and changes in bulk and Young’s modulus at of MgCNi_{3} and other superconductors.

The second-order phase transition does not allow step discontinuity in the shear velocity at in zero fields; hence, the shear velocity was assumed continuous at . In these calculations, the thermodynamic data used are representative of the various reported values, which are of the same order of magnitude. The expected step discontinuity in the longitudinal velocity in MgCNi_{3} is similar to the measured value of Pb which is a BCS-type superconductors and are within the resolution range of most ultrasonic apparatus. Our calculations showed that MgCNi_{3} is a moderately strong coupled BCS-type superconductor.

#### Acknowledgments

The author thanks Dr. W. Kong (KLIUC) for the assistance. This work has been supported by the Ministry of Higher Education of Malaysia (Grant no. ERGS/1/2011/STG/UKM/01/25) and Universiti Kebangsaan Malaysia under Grant no. DIP-2012-32.

#### References

- T. He, Q. Huang, A. P. Ramirez et al., “Superconductivity in the non-oxide perovskite MgCNi
_{3},”*Nature*, vol. 411, no. 6833, pp. 54–56, 2001. View at Publisher · View at Google Scholar · View at Scopus - A. Walte, G. Fuchs, K. H. Muller et al., “Evidence for strong electronphonon coupling in MgCNi
_{3},”*Physical Review B*, vol. 70, Article ID 174503, pp. 1–18, 2004. View at Google Scholar - I. R. Shein, V. V. Bannikov, and A. L. Ivanovskii, “Structural, elastic and electronic properties of superconducting anti-perovskites MgCNi
_{3}, ZnCNi_{3}and CdCNi_{3}from first principles,”*Physica C*, vol. 468, no. 1, pp. 1–6, 2008. View at Publisher · View at Google Scholar · View at Scopus - S. Q. Wu, Z. F. Hou, and Z. Z. Zhu, “Elastic properties and electronic structures of CdCNi
_{3}: a comparative study with MgCNi_{3},”*Solid State Sciences*, vol. 11, no. 1, pp. 251–258, 2009. View at Publisher · View at Google Scholar · View at Scopus - R. T. Beyer and S. V. Letcher,
*Physical Acoustics*, Academic, New York, NY, USA, 1969. - R. L. Testardi, “Elastic modulus, thermal expansion, and specific heat at a phase transition,”
*Physical Review B*, vol. 12, pp. 3849–3954, 1975. View at Google Scholar - G. A. Alers,
*Physical Acoustics*, vol. 4, W. P. Academic, New York, NY, USA, 1966, edited by Mason. - G. Vaitheeswaran, V. Kanchana, A. Svane, and A. Delin, “Elastic properties of MgCNi
_{3}—a superconducting perovskite,”*Journal of Physics Condensed Matter*, vol. 19, no. 32, Article ID 326214, 2007. View at Publisher · View at Google Scholar · View at Scopus - Z. F. Wei, X. L. Chen, G. C. Che, F. Wang, F.-M. Li, and M. He, “Debye temperature of the MgCNi
_{3}superconductor,”*Chinese Physics Letters*, vol. 19, pp. 249–251, 2002. View at Google Scholar - S. H. Park, Y. W. Lee, J. Giim, S. H. Jung, H. C. Ri, and E. J. Choi, “Specific heat study of (Mg
_{0.85}Zn_{0.15})CNi_{3}and MgCNi_{3},”*Physica C*, vol. 400, no. 3-4, pp. 160–164, 2004. View at Publisher · View at Google Scholar · View at Scopus - J. Lin, P. L. Ho, H. L. Huang et al., “BCS-like superconductivity in MgCNi
_{3},”*Physical Review B*, vol. 67, pp. 525011–525014, 2003. View at Google Scholar - J. M. Getino, H. Rubio, and M. de Llano, “Cooper pairing in the van hove singularity scenario of high-temperature superconductivity,”
*Solid State Communications*, vol. 83, no. 11, pp. 891–893, 1992. View at Google Scholar · View at Scopus - W. L. McMillan, “Transition temperature of strong-coupled superconductors,”
*Physical Review*, vol. 167, pp. 331–334, 1968. View at Google Scholar - J. Y. Lin and H. D. Yang, “MgCNi
_{3}: a conventional and yet puzzling superconductor,” http://arxiv.org/abs/cond-mat/0308198. - G. A. Alers and D. L. Waldorf, “Variation of the elastic moduli at the superconducting transition,”
*IBM Journal*, vol. 6, pp. 89–93, 1962. View at Google Scholar - R. Abd-Shukor, “Calculated sound velocity change in LaFeAsO
_{0.89}F_{0.11}at the superconducting transition,”*Journal of Superconductivity and Novel Magnetism*, vol. 23, no. 7, pp. 1229–1230, 2010. View at Publisher · View at Google Scholar · View at Scopus - A. J. Millis and K. M. Rabe, “Superconductivity and lattice distortions in high-${T}_{c}$ superconductors,”
*Physical Review B*, vol. 38, no. 13, pp. 8908–8919, 1988. View at Publisher · View at Google Scholar · View at Scopus - D. J. Bishop, P. L. Gammel, A. P. Ramirez, R. J. Cava, B. Batlogg, and E. A. Rietman, “Ultrasound studies of the high-${T}_{c}$ superconductor La
_{1.85}Sr_{0.15}CuO_{4},”*Physical Review B*, vol. 35, no. 16, pp. 8788–8790, 1987. View at Publisher · View at Google Scholar · View at Scopus - R. Abd-Shukor, “Calculated elastic properties of MgB
_{2}at the superconducting transition,”*Solid State Communications*, vol. 122, no. 9, pp. 503–505, 2002. View at Publisher · View at Google Scholar · View at Scopus - R. Abd-Shukor and W. Kong, “Calculated sound velocity and elastic moduli changes in LaOFeP and LiFeAs at the superconducting transition,”
*Journal of Superconductivity and Novel Magnetism*, vol. 24, no. 5, pp. 1607–1609, 2011. View at Publisher · View at Google Scholar · View at Scopus